From ffb074e8128bce089acd175d12cba9a1e4560012 Mon Sep 17 00:00:00 2001 From: abhishandy Date: Fri, 7 Aug 2020 22:15:40 -0400 Subject: [PATCH 001/731] created an empty tester for improper style --- unittest/force-styles/CMakeLists.txt | 13 ++- unittest/force-styles/test_improper_style.cpp | 108 ++++++++++++++++++ 2 files changed, 120 insertions(+), 1 deletion(-) create mode 100644 unittest/force-styles/test_improper_style.cpp diff --git a/unittest/force-styles/CMakeLists.txt b/unittest/force-styles/CMakeLists.txt index a1e586eef2..b8628f8c4d 100644 --- a/unittest/force-styles/CMakeLists.txt +++ b/unittest/force-styles/CMakeLists.txt @@ -96,7 +96,7 @@ endforeach() add_executable(test_angle_style test_angle_style.cpp) target_link_libraries(test_angle_style PRIVATE lammps style_tests) -file(GLOB ANGLE_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/angle-*.yaml) +file(GLOB IMPROPER_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/angle-*.yaml) foreach(TEST ${ANGLE_TESTS}) string(REGEX REPLACE "^.*angle-(.*)\.yaml" "AngleStyle:\\1" TNAME ${TEST}) add_test(NAME ${TNAME} COMMAND test_angle_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) @@ -114,3 +114,14 @@ foreach(TEST ${KSPACE_TESTS}) add_test(NAME ${TNAME} COMMAND test_pair_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}") endforeach() + +# improper style tester +add_executable(test_improper_style test_improper_style.cpp) +target_link_libraries(test_improper_style PRIVATE lammps style_tests) + +file(GLOB IMPROPER_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/improper-*.yaml) +foreach(TEST ${IMPROPER_TESTS}) + string(REGEX REPLACE "^.*improper-(.*)\.yaml" "ImproperStyle:\\1" TNAME ${TEST}) + add_test(NAME ${TNAME} COMMAND test_improper_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) + set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}") +endforeach() diff --git a/unittest/force-styles/test_improper_style.cpp b/unittest/force-styles/test_improper_style.cpp new file mode 100644 index 0000000000..d40c2b2cfd --- /dev/null +++ b/unittest/force-styles/test_improper_style.cpp @@ -0,0 +1,108 @@ +/* +- there are 7 basic functions + - delete_file + - cleanup_lammps + - init_lammps + - run_lammps + - restart_lammps + - data_lammps + - generate_yaml_file +- move delete_file amd cleanup_lammps to a single file +- I don't understand utility lambda, but they are being reused multiple times +- add as many comments as possible, to show my understanding and document the code +- code for matching forces, energy and stress are repeated 3 times +- run_lammps looks to be same across all tests - it isn't, there's subtle difference +*/ + +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + 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. +------------------------------------------------------------------------- */ + +// unit tests for improper styles intended for molecular systems + +#include "error_stats.h" +#include "test_config.h" +#include "test_config_reader.h" +#include "test_main.h" +#include "yaml_reader.h" +#include "yaml_writer.h" + +#include "gmock/gmock.h" +#include "gtest/gtest.h" + +#include "atom.h" +#include "improper.h" +#include "compute.h" +#include "fmt/format.h" +#include "force.h" +#include "info.h" +#include "input.h" +#include "lammps.h" +#include "modify.h" +#include "universe.h" + +#include +#include +#include +#include +#include +#include + +#include +#include +#include +#include + +using ::testing::HasSubstr; +using ::testing::StartsWith; + +using namespace LAMMPS_NS; + +static void delete_file(const std::string &filename) +{ + remove(filename.c_str()); +}; + +void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg) +{ + delete_file(cfg.basename + ".restart"); + delete_file(cfg.basename + ".data"); + delete_file(cfg.basename + "-coeffs.in"); + delete lmp; +} + +void run_lammps(LAMMPS *lmp) +{ + // utility lambda to improve readability + auto command = [&](const std::string &line) { + lmp->input->one(line.c_str()); + }; + + command("fix 1 all nve"); + command("compute pe all pe/atom improper"); + command("compute sum all reduce sum c_pe"); + command("thermo_style custom step temp pe press c_sum"); + command("thermo 2"); + command("run 4 post no"); +} + +LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool newton = true){} + +void restart_lammps(LAMMPS *lmp, const TestConfig &cfg){} + +void data_lammps(LAMMPS *lmp, const TestConfig &cfg){} + +void generate_yaml_file(const char *outfile, const TestConfig &config){} + +TEST(ImproperStyle, plain){} +TEST(ImproperStyle, omp){} +TEST(ImproperStyle, single){} From a33c0081cd6c64b39e2a037ba5590949f1c6c9b0 Mon Sep 17 00:00:00 2001 From: abhishandy Date: Sat, 8 Aug 2020 15:58:41 -0400 Subject: [PATCH 002/731] setup a simple improper-harmonic test --- unittest/force-styles/CMakeLists.txt | 2 +- unittest/force-styles/test_improper_style.cpp | 827 +++++++++++++++++- .../force-styles/tests/improper-harmonic.yaml | 83 ++ 3 files changed, 904 insertions(+), 8 deletions(-) create mode 100644 unittest/force-styles/tests/improper-harmonic.yaml diff --git a/unittest/force-styles/CMakeLists.txt b/unittest/force-styles/CMakeLists.txt index b8628f8c4d..9c2b93c6a9 100644 --- a/unittest/force-styles/CMakeLists.txt +++ b/unittest/force-styles/CMakeLists.txt @@ -96,7 +96,7 @@ endforeach() add_executable(test_angle_style test_angle_style.cpp) target_link_libraries(test_angle_style PRIVATE lammps style_tests) -file(GLOB IMPROPER_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/angle-*.yaml) +file(GLOB ANGLE_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/angle-*.yaml) foreach(TEST ${ANGLE_TESTS}) string(REGEX REPLACE "^.*angle-(.*)\.yaml" "AngleStyle:\\1" TNAME ${TEST}) add_test(NAME ${TNAME} COMMAND test_angle_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) diff --git a/unittest/force-styles/test_improper_style.cpp b/unittest/force-styles/test_improper_style.cpp index d40c2b2cfd..a82fe5305e 100644 --- a/unittest/force-styles/test_improper_style.cpp +++ b/unittest/force-styles/test_improper_style.cpp @@ -72,6 +72,8 @@ static void delete_file(const std::string &filename) remove(filename.c_str()); }; +// Clean auxilliary files generated during the test +// which are also useful for debugging failing tests void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg) { delete_file(cfg.basename + ".restart"); @@ -80,6 +82,82 @@ void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg) delete lmp; } +// Initialize LAMMPS +// with the certain arguments, test configuration and an optional flag for newton +LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool newton = true) +{ + LAMMPS *lmp; + + lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD); + + // check if prerequisite styles are available + Info *info = new Info(lmp); + int nfail = 0; + for (auto &prerequisite : cfg.prerequisites) { + std::string style = prerequisite.second; + + // if the suffixed version of improper style is not available, don't test it + if (prerequisite.first == "improper") { + if (lmp->suffix_enable) { + style += "/"; + style += lmp->suffix; + } + } + + if (!info->has_style(prerequisite.first, style)) ++nfail; + } + delete info; + // abort if prerequisites are not met + if (nfail > 0) { + cleanup_lammps(lmp, cfg); + return nullptr; + } + + // utility lambdas to improve readability + // execute a single-line command + auto command = [&](const std::string &line) { + lmp->input->one(line.c_str()); + }; + // parse and execute all commands in a file + auto parse_input_script = [&](const std::string &filename) { + lmp->input->file(filename.c_str()); + }; + + if (newton) { + command("variable newton_bond index on"); + } else { + command("variable newton_bond index off"); + } + + command("variable input_dir index " + INPUT_FOLDER); + + for (auto &pre_command : cfg.pre_commands) { + command(pre_command); + } + + std::string input_file = INPUT_FOLDER + PATH_SEP + cfg.input_file; + parse_input_script(input_file); + + command("improper_style " + cfg.improper_style); + + for (auto &improper_coeff : cfg.improper_coeff) { + command("improper_coeff " + improper_coeff); + } + + for (auto &post_command : cfg.post_commands) { + command(post_command); + } + + command("run 0 post no"); + // auxilliary files for running and debugging tests + command("write_restart " + cfg.basename + ".restart"); + command("write_data " + cfg.basename + ".data"); + command("write_coeff " + cfg.basename + "-coeffs.in"); + + return lmp; +} + +// Run a very short NVE simulation void run_lammps(LAMMPS *lmp) { // utility lambda to improve readability @@ -88,6 +166,7 @@ void run_lammps(LAMMPS *lmp) }; command("fix 1 all nve"); + // just measure the relevant part of potential energy command("compute pe all pe/atom improper"); command("compute sum all reduce sum c_pe"); command("thermo_style custom step temp pe press c_sum"); @@ -95,14 +174,748 @@ void run_lammps(LAMMPS *lmp) command("run 4 post no"); } -LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool newton = true){} +// Restart LAMMPS simulation +// to test "write_restart" and "read_restart" functions of improper styles +void restart_lammps(LAMMPS *lmp, const TestConfig &cfg) +{ + // utility lambda to improve readability + auto command = [&](const std::string &line) { + lmp->input->one(line.c_str()); + }; -void restart_lammps(LAMMPS *lmp, const TestConfig &cfg){} + command("clear"); + command("read_restart " + cfg.basename + ".restart"); -void data_lammps(LAMMPS *lmp, const TestConfig &cfg){} + // add the improper style if it's not defined already in the restart file + if (!lmp->force->improper) { + command("improper_style " + cfg.improper_style); + } -void generate_yaml_file(const char *outfile, const TestConfig &config){} + // add the improper coefficients if hybrid style is used + // or somehow they aren't defined already in the restart file + if ((cfg.improper_style.substr(0, 6) == "hybrid") || !lmp->force->improper->writedata) { + for (auto &improper_coeff : cfg.improper_coeff) { + command("improper_coeff " + improper_coeff); + } + } -TEST(ImproperStyle, plain){} -TEST(ImproperStyle, omp){} -TEST(ImproperStyle, single){} + for (auto &post_command : cfg.post_commands) { + command(post_command); + } + + command("run 0 post no"); +} + +// What's the purpose? +// Reads the input structure of atoms +// sets some essential variables +void data_lammps(LAMMPS *lmp, const TestConfig &cfg) +{ + // utility lambdas to improve readability + auto command = [&](const std::string &line) { + lmp->input->one(line.c_str()); + }; + auto parse_input_script = [&](const std::string &filename) { + lmp->input->file(filename.c_str()); + }; + + command("clear"); // clears everything except variables, log, echo + command("variable improper_style delete"); + command("variable data_file delete"); + command("variable newton_bond delete"); + command("variable newton_bond index on"); + + for (auto &pre_command : cfg.pre_commands) { + command(pre_command); + } + + command("variable improper_style index '" + cfg.improper_style + "'"); + command("variable data_file index " + cfg.basename + ".data"); + + std::string input_file = INPUT_FOLDER + PATH_SEP + cfg.input_file; + parse_input_script(input_file); + + for (auto &improper_coeff : cfg.improper_coeff) { + command("improper_coeff " + improper_coeff); + } + for (auto &post_command : cfg.post_commands) { + command(post_command); + } + command("run 0 post no"); +} + +void generate_yaml_file(const char *outfile, const TestConfig &config) +{ + // initialize system geometry + const char *args[] = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite"}; + + char **argv = (char **)args; + int argc = sizeof(args) / sizeof(char *); + LAMMPS *lmp = init_lammps(argc, argv, config); + if (!lmp) { + std::cerr << "One or more prerequisite styles are not available " + "in this LAMMPS configuration:\n"; + for (auto &prerequisite : config.prerequisites) { + std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n"; + } + return; + } + + const int natoms = lmp->atom->natoms; + std::string block(""); + + YamlWriter writer(outfile); + + // lammps_version + writer.emit("lammps_version", lmp->universe->version); + + // date_generated + std::time_t now = time(NULL); + block = ctime(&now); + block = block.substr(0, block.find("\n") - 1); + writer.emit("date_generated", block); + + // epsilon + writer.emit("epsilon", config.epsilon); + + // prerequisites + block.clear(); + for (auto &prerequisite : config.prerequisites) { + block += prerequisite.first + " " + prerequisite.second + "\n"; + } + writer.emit_block("prerequisites", block); + + // pre_commands + block.clear(); + for (auto &command : config.pre_commands) { + block += command + "\n"; + } + writer.emit_block("pre_commands", block); + + // post_commands + block.clear(); + for (auto &command : config.post_commands) { + block += command + "\n"; + } + writer.emit_block("post_commands", block); + + // input_file + writer.emit("input_file", config.input_file); + + // improper_style + writer.emit("improper_style", config.improper_style); + + // improper_coeff + block.clear(); + for (auto &improper_coeff : config.improper_coeff) { + block += improper_coeff + "\n"; + } + writer.emit_block("improper_coeff", block); + + // equilibrium improper + // block = fmt::format("{}", lmp->atom->nimpropertypes); + // for (int i = 0; i < lmp->atom->nimpropertypes; ++i) + // block += fmt::format(" {}", lmp->force->improper->equilibrium_improper(i + 1)); + // writer.emit("equilibrium", block); + + // extract + block.clear(); + for (auto data : config.extract) + block += fmt::format("{} {}\n", data.first, data.second); + writer.emit_block("extract", block); + + // natoms + writer.emit("natoms", natoms); + + // init_energy + writer.emit("init_energy", lmp->force->improper->energy); + + // init_stress + auto stress = lmp->force->improper->virial; + block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0], + stress[1], stress[2], stress[3], stress[4], stress[5]); + writer.emit_block("init_stress", block); + + // init_forces + block.clear(); + auto f = lmp->atom->f; + auto tag = lmp->atom->tag; + for (int i = 1; i <= natoms; ++i) { + const int j = lmp->atom->map(i); + block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]); + } + writer.emit_block("init_forces", block); + + // do a few steps of MD + run_lammps(lmp); + + // run_energy + writer.emit("run_energy", lmp->force->improper->energy); + + // run_stress + stress = lmp->force->improper->virial; + block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0], + stress[1], stress[2], stress[3], stress[4], stress[5]); + writer.emit_block("run_stress", block); + + block.clear(); + f = lmp->atom->f; + tag = lmp->atom->tag; + for (int i = 1; i <= natoms; ++i) { + const int j = lmp->atom->map(i); + block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]); + } + writer.emit_block("run_forces", block); + + cleanup_lammps(lmp, config); + return; +} + +TEST(ImproperStyle, plain) +{ + const char *args[] = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite"}; + + char **argv = (char **)args; + int argc = sizeof(args) / sizeof(char *); + + ::testing::internal::CaptureStdout(); + LAMMPS *lmp = init_lammps(argc, argv, test_config, true); + + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + + if (!lmp) { + std::cerr << "One or more prerequisite styles are not available " + "in this LAMMPS configuration:\n"; + for (auto &prerequisite : test_config.prerequisites) { + std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n"; + } + GTEST_SKIP(); + } + + 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); + + double epsilon = test_config.epsilon; + + auto f = lmp->atom->f; + auto tag = lmp->atom->tag; + ErrorStats stats; + stats.reset(); + const std::vector &f_ref = test_config.init_forces; + ASSERT_EQ(nlocal + 1, f_ref.size()); + for (int i = 0; i < nlocal; ++i) { + EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon); + } + if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl; + + auto improper = lmp->force->improper; + auto stress = improper->virial; + stats.reset(); + EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, epsilon); + if (print_stats) std::cerr << "init_stress stats, newton on: " << stats << std::endl; + + stats.reset(); + EXPECT_FP_LE_WITH_EPS(improper->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(); + + f = lmp->atom->f; + tag = lmp->atom->tag; + stress = improper->virial; + + const std::vector &f_run = test_config.run_forces; + ASSERT_EQ(nlocal + 1, f_run.size()); + stats.reset(); + for (int i = 0; i < nlocal; ++i) { + EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon); + } + if (print_stats) std::cerr << "run_forces stats, newton on: " << stats << std::endl; + + stress = improper->virial; + stats.reset(); + EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon); + if (print_stats) std::cerr << "run_stress stats, newton on: " << stats << std::endl; + + stats.reset(); + int id = lmp->modify->find_compute("sum"); + double energy = lmp->modify->compute[id]->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; + + if (!verbose) ::testing::internal::CaptureStdout(); + cleanup_lammps(lmp, test_config); + lmp = init_lammps(argc, argv, 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) { + + f = lmp->atom->f; + tag = lmp->atom->tag; + stats.reset(); + for (int i = 0; i < nlocal; ++i) { + EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon); + } + if (print_stats) std::cerr << "init_forces stats, newton off:" << stats << std::endl; + + improper = lmp->force->improper; + stress = improper->virial; + stats.reset(); + EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 2 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 2 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 2 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 2 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 2 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 2 * epsilon); + if (print_stats) std::cerr << "init_stress stats, newton off:" << stats << std::endl; + + stats.reset(); + EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.init_energy, epsilon); + if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl; + + if (!verbose) ::testing::internal::CaptureStdout(); + run_lammps(lmp); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + f = lmp->atom->f; + tag = lmp->atom->tag; + stress = improper->virial; + stats.reset(); + for (int i = 0; i < nlocal; ++i) { + EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon); + } + if (print_stats) std::cerr << "run_forces stats, newton off:" << stats << std::endl; + + stress = improper->virial; + stats.reset(); + EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon); + if (print_stats) std::cerr << "run_stress stats, newton off:" << stats << std::endl; + + stats.reset(); + id = lmp->modify->find_compute("sum"); + energy = lmp->modify->compute[id]->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; + } + + if (!verbose) ::testing::internal::CaptureStdout(); + restart_lammps(lmp, test_config); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + f = lmp->atom->f; + tag = lmp->atom->tag; + stats.reset(); + ASSERT_EQ(nlocal + 1, f_ref.size()); + for (int i = 0; i < nlocal; ++i) { + EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon); + } + if (print_stats) std::cerr << "restart_forces stats:" << stats << std::endl; + + improper = lmp->force->improper; + stress = improper->virial; + stats.reset(); + EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, epsilon); + if (print_stats) std::cerr << "restart_stress stats:" << stats << std::endl; + + stats.reset(); + EXPECT_FP_LE_WITH_EPS(improper->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(); + + f = lmp->atom->f; + tag = lmp->atom->tag; + stats.reset(); + ASSERT_EQ(nlocal + 1, f_ref.size()); + for (int i = 0; i < nlocal; ++i) { + EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon); + } + if (print_stats) std::cerr << "data_forces stats:" << stats << std::endl; + + improper = lmp->force->improper; + stress = improper->virial; + stats.reset(); + EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, epsilon); + if (print_stats) std::cerr << "data_stress stats:" << stats << std::endl; + + stats.reset(); + EXPECT_FP_LE_WITH_EPS(improper->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(ImproperStyle, omp) +{ + if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP(); + const char *args[] = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite", + "-pk", "omp", "4", "-sf", "omp"}; + + char **argv = (char **)args; + int argc = sizeof(args) / sizeof(char *); + + ::testing::internal::CaptureStdout(); + LAMMPS *lmp = init_lammps(argc, argv, test_config, true); + + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + + if (!lmp) { + std::cerr << "One or more prerequisite styles with /omp 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(); + } + + 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); + + // relax error a bit for USER-OMP package + double epsilon = 5.0 * test_config.epsilon; + + auto f = lmp->atom->f; + auto tag = lmp->atom->tag; + + const std::vector &f_ref = test_config.init_forces; + ErrorStats stats; + stats.reset(); + for (int i = 0; i < nlocal; ++i) { + EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon); + } + if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl; + + auto improper = lmp->force->improper; + auto stress = improper->virial; + + stats.reset(); + EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10 * epsilon); + if (print_stats) std::cerr << "init_stress stats, newton on: " << stats << std::endl; + + stats.reset(); + EXPECT_FP_LE_WITH_EPS(improper->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(); + + f = lmp->atom->f; + tag = lmp->atom->tag; + stress = improper->virial; + + const std::vector &f_run = test_config.run_forces; + ASSERT_EQ(nlocal + 1, f_run.size()); + stats.reset(); + for (int i = 0; i < nlocal; ++i) { + EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon); + } + if (print_stats) std::cerr << "run_forces stats, newton on: " << stats << std::endl; + + stress = improper->virial; + stats.reset(); + EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10 * epsilon); + if (print_stats) std::cerr << "run_stress stats, newton on: " << stats << std::endl; + + stats.reset(); + int id = lmp->modify->find_compute("sum"); + double energy = lmp->modify->compute[id]->compute_scalar(); + EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon); + // TODO: this is currently broken for USER-OMP 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") + EXPECT_FP_LE_WITH_EPS(improper->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(argc, argv, 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) { + + f = lmp->atom->f; + tag = lmp->atom->tag; + stats.reset(); + for (int i = 0; i < nlocal; ++i) { + EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon); + } + if (print_stats) std::cerr << "init_forces stats, newton off:" << stats << std::endl; + + improper = lmp->force->improper; + stress = improper->virial; + stats.reset(); + EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10 * epsilon); + if (print_stats) std::cerr << "init_stress stats, newton off:" << stats << std::endl; + + stats.reset(); + EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.init_energy, epsilon); + if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl; + + if (!verbose) ::testing::internal::CaptureStdout(); + run_lammps(lmp); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + f = lmp->atom->f; + tag = lmp->atom->tag; + stats.reset(); + for (int i = 0; i < nlocal; ++i) { + EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon); + } + if (print_stats) std::cerr << "run_forces stats, newton off:" << stats << std::endl; + + stress = improper->virial; + stats.reset(); + EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10 * epsilon); + if (print_stats) std::cerr << "run_stress stats, newton off:" << stats << std::endl; + + stats.reset(); + id = lmp->modify->find_compute("sum"); + energy = lmp->modify->compute[id]->compute_scalar(); + EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon); + // TODO: this is currently broken for USER-OMP 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") + EXPECT_FP_LE_WITH_EPS(improper->energy, energy, epsilon); + if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl; + } + + if (!verbose) ::testing::internal::CaptureStdout(); + cleanup_lammps(lmp, test_config); + if (!verbose) ::testing::internal::GetCapturedStdout(); +}; + +// TODO: Improper styles do not have single() routines +/* +TEST(ImproperStyle, single) +{ + const char *args[] = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite"}; + + char **argv = (char **)args; + int argc = sizeof(args) / sizeof(char *); + + // create a LAMMPS instance with standard settings to detect the number of atom types + if (!verbose) ::testing::internal::CaptureStdout(); + LAMMPS *lmp = init_lammps(argc, argv, test_config); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + if (!lmp) { + std::cerr << "One or more prerequisite styles are not available " + "in this LAMMPS configuration:\n"; + for (auto &prerequisite : test_config.prerequisites) { + std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n"; + } + GTEST_SKIP(); + } + + // gather some information and skip if unsupported + int nimpropertypes = lmp->atom->nimpropertypes; + int molecular = lmp->atom->molecular; + if (molecular != 1) { + std::cerr << "Only simple molecular atom styles are supported\n"; + if (!verbose) ::testing::internal::CaptureStdout(); + cleanup_lammps(lmp, test_config); + if (!verbose) ::testing::internal::GetCapturedStdout(); + GTEST_SKIP(); + } + + // utility lambda to improve readability + auto command = [&](const std::string &line) { + lmp->input->one(line.c_str()); + }; + + // now start over + if (!verbose) ::testing::internal::CaptureStdout(); + command("clear"); + command("variable newton_bond delete"); + command("variable newton_bond index on"); + + command("variable input_dir index " + INPUT_FOLDER); + + for (auto &pre_command : test_config.pre_commands) { + command(pre_command); + } + + command("atom_style molecular"); + command("units ${units}"); + command("boundary p p p"); + command("newton ${newton_pair} ${newton_bond}"); + command("special_bonds lj/coul " + "${bond_factor} ${angle_factor} ${dihedral_factor}"); + + command("atom_modify map array"); + command("region box block -10.0 10.0 -10.0 10.0 -10.0 10.0 units box"); + + command(fmt::format("create_box 1 box improper/types {} " + "extra/improper/per/atom 2 extra/special/per/atom 2", + nimpropertypes)); + + command("pair_style zero 8.0"); + command("pair_coeff * *"); + + command("improper_style " + test_config.improper_style); + Improper *improper = lmp->force->improper; + + for (auto &improper_coeff : test_config.improper_coeff) { + command("improper_coeff " + improper_coeff); + } + + // create (only) four atoms and one improper + command("mass * 1.0"); + command("create_atoms 1 single 5.0 -0.75 0.4 units box"); + command("create_atoms 1 single 5.5 0.25 -0.1 units box"); + command("create_atoms 1 single 5.0 0.75 0.4 units box"); + command("create_atoms 1 single 5.5 1.25 -0.1 units box"); + command("create_bonds single/improper 1 1 2 3 4"); + + for (auto &post_command : test_config.post_commands) { + command(post_command); + } + + command("run 0 post no"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + int idx1 = lmp->atom->map(1); + int idx2 = lmp->atom->map(2); + int idx3 = lmp->atom->map(3); + double epsilon = test_config.epsilon; + double eangle[4], esingle[4]; + // TODO: why are atoms displaced randomly? + + eangle[0] = angle->energy; + esingle[0] = angle->single(1, idx1, idx2, idx3); + + if (!verbose) ::testing::internal::CaptureStdout(); + command("displace_atoms all random 0.5 0.5 0.5 23456"); + command("run 0 post no"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + idx1 = lmp->atom->map(1); + idx2 = lmp->atom->map(2); + idx3 = lmp->atom->map(3); + eangle[1] = angle->energy; + esingle[1] = angle->single(1, idx1, idx2, idx3); + + if (!verbose) ::testing::internal::CaptureStdout(); + command("displace_atoms all random 0.5 0.5 0.5 456963"); + command("run 0 post no"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + idx1 = lmp->atom->map(1); + idx2 = lmp->atom->map(2); + idx3 = lmp->atom->map(3); + eangle[2] = angle->energy; + esingle[2] = angle->single(1, idx1, idx2, idx3); + + if (!verbose) ::testing::internal::CaptureStdout(); + command("displace_atoms all random 0.5 0.5 0.5 9726532"); + command("run 0 post no"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + idx1 = lmp->atom->map(1); + idx2 = lmp->atom->map(2); + idx3 = lmp->atom->map(3); + eangle[3] = angle->energy; + esingle[3] = angle->single(1, idx1, idx2, idx3); + + ErrorStats stats; + EXPECT_FP_LE_WITH_EPS(eangle[0], esingle[0], epsilon); + EXPECT_FP_LE_WITH_EPS(eangle[1], esingle[1], epsilon); + EXPECT_FP_LE_WITH_EPS(eangle[2], esingle[2], epsilon); + EXPECT_FP_LE_WITH_EPS(eangle[3], esingle[3], epsilon); + if (print_stats) std::cerr << "single_energy stats:" << stats << std::endl; + + // int i = 0; + // for (auto &dist : test_config.equilibrium) + // EXPECT_NEAR(dist, angle->equilibrium_angle(++i), 0.00001); + + if (!verbose) ::testing::internal::CaptureStdout(); + cleanup_lammps(lmp, test_config); + if (!verbose) ::testing::internal::GetCapturedStdout(); +} +*/ diff --git a/unittest/force-styles/tests/improper-harmonic.yaml b/unittest/force-styles/tests/improper-harmonic.yaml new file mode 100644 index 0000000000..001216ed17 --- /dev/null +++ b/unittest/force-styles/tests/improper-harmonic.yaml @@ -0,0 +1,83 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:28 202 +epsilon: 2.5e-13 +prerequisites: ! | + atom full + improper harmonic +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +improper_style: harmonic +improper_coeff: ! | + 1 75.0 0.1 + 2 45.0 1.0 +extract: ! "" +natoms: 29 +init_energy: 41.530817896491 +init_stress: ! |2- + 8.9723357320869255e+01 -8.7188643750026529e+01 -2.5347135708427588e+00 9.2043419883119697e+01 -2.8187238090404989e+01 -1.5291148024927028e+00 +init_forces: ! |2 + 1 4.7865489310693519e+01 7.8760925902181782e+00 -3.2694525514709809e+01 + 2 -1.1124882516177386e+00 -9.0075464203887741e+00 -7.2431691227364725e+00 + 3 -5.9057050592858884e+00 5.3263619873546183e+01 5.2353380124691370e+01 + 4 -1.6032230038990651e+01 -2.4560529343731371e+01 1.2891625920422349e+01 + 5 -4.4802331573497668e+01 -4.8300919461089343e+01 -2.3310767889219321e+01 + 6 4.7083124388174838e+01 -9.5212933434476135e+00 -3.2526392870546800e+01 + 7 -1.6208182775476303e+01 1.4458587960739102e+01 -3.5314745459502710e+00 + 8 -6.5664612141880827e+00 -2.5126850154274180e+01 8.2187944731423329e+01 + 9 -1.5504395262358301e+01 1.6121044185227817e+01 -4.2007069622477866e-01 + 10 9.9863759179364777e+00 4.1873540105704535e+01 -6.6085640966037388e+01 + 11 -2.0441876158908627e+01 -6.5186824168985984e+00 9.0023620309811072e+00 + 12 -1.0772126658369636e+01 -1.0807367300158273e+01 -9.6049647456797036e+00 + 13 2.8847886813946415e+00 7.2973241014859491e+00 -1.0414233993845645e-01 + 14 1.5267407478336423e+01 -9.4754911480231527e+00 -6.6307012925544306e+00 + 15 1.2402914209534794e+01 -6.2644630791613860e+00 1.8484576795819905e+01 + 16 3.8927757686513598e-01 1.0690061587911142e+01 6.1542759189377589e+00 + 17 1.4664194297570587e+00 -1.9971277376602155e+00 1.0776844613215855e+00 + 18 1.5785371874873189e-01 1.6495665212200037e+00 -6.6944747776989910e+00 + 19 -1.9328033033421517e+00 -2.4078805870919515e+00 2.8669575541313312e+00 + 20 1.7749495845934198e+00 7.5831406587194772e-01 3.8275172235676602e+00 + 21 3.4186149299343622e+00 4.2795410364249307e+00 -1.2789555411020601e+01 + 22 -6.0875600315279446e+00 -4.1504951869796436e+00 4.5212856070195588e+00 + 23 2.6689451015935823e+00 -1.2904584944528708e-01 8.2682698040010418e+00 + 24 -1.3053945393770472e+00 5.0741459325182818e+00 -3.0209518576072751e+00 + 25 -1.0471133765834191e+00 -3.5082261409793545e+00 5.7374874908500728e-01 + 26 2.3525079159604663e+00 -1.5659197915389276e+00 2.4472031085222676e+00 + 27 -2.8720725187343144e-01 2.3577465459556626e+00 -8.0312673032167137e-01 + 28 -6.2799575211499037e-01 -1.4097313073755557e+00 3.2747938980615732e-02 + 29 9.1520300398842180e-01 -9.4801523858010661e-01 7.7037879134105569e-01 +run_energy: 29.2286477697792 +run_stress: ! |2- + 6.7161703985479804e+01 -7.4680138065367487e+01 7.5184340798876628e+00 5.7521437901240859e+01 -2.7304190748521741e+01 -1.4932945649428730e+01 +run_forces: ! |2 + 1 3.6220193547187421e+01 1.1585587142479543e+01 -1.7238241972840832e+01 + 2 -1.7637583558698005e+00 -1.3758538851839576e+01 -1.1469071109412811e+01 + 3 -7.1131175159873123e+00 3.1523130842685575e+01 3.9133327910920059e+01 + 4 -1.1598618479874565e+01 -1.4069946914275834e+01 1.1631964860700649e+01 + 5 -3.5092143924598361e+01 -3.4761325046913356e+01 -2.1062123798094685e+01 + 6 4.3880849952881221e+01 -6.1732167988806808e+00 -2.6034788339533922e+01 + 7 -1.4366916728367741e+01 1.3135040103127027e+01 -3.0387136809768127e+00 + 8 -8.5333281419768383e+00 -2.4737111100998256e+01 6.5176870591189868e+01 + 9 -1.2996571868203590e+01 1.3674206710496604e+01 -6.7871105914534047e-01 + 10 1.1736432849972278e+01 3.5147252452549246e+01 -4.9691358934493337e+01 + 11 -1.9930599656448706e+01 -3.2836744898198571e+00 7.6150969595859577e+00 + 12 -5.8293065548538978e+00 -1.3423749355667645e+01 -5.2738511429383701e+00 + 13 7.7658418286980746e-01 2.0512357329017221e+00 1.8932242747136039e+00 + 14 1.2984672111772401e+01 -7.2763363322049823e-01 -4.8588140465034959e+00 + 15 7.4743142834562555e+00 -3.4640965582760748e+00 9.4855052919847029e+00 + 16 3.6043562512330887e+00 8.0382102532623243e+00 4.0048096667552189e+00 + 17 5.4695804680833793e-01 -7.5537048761027403e-01 4.0487452808954988e-01 + 18 -1.1709942604030477e-01 -8.9468235295761567e-01 3.5008479949198765e+00 + 19 9.8256914435044085e-01 1.2515894863018922e+00 -1.5372413162209382e+00 + 20 -8.6546971831013608e-01 -3.5690713334427648e-01 -1.9636066786989381e+00 + 21 6.0524643645662579e-01 7.0314728523699110e-01 -2.2349906198624576e+00 + 22 -1.0299517357238845e+00 -6.7850914711871291e-01 8.1029011311054200e-01 + 23 4.2470529926725875e-01 -2.4638138118278141e-02 1.4247005067519156e+00 + 24 4.1516966455944304e-01 -1.5912776575035221e+00 9.3767616296745859e-01 + 25 3.0070697634261156e-01 1.0957067953103508e+00 -1.8209981159009775e-01 + 26 -7.1587664090205461e-01 4.9557086219317126e-01 -7.5557635137736079e-01 + 27 -1.4554421797154906e-02 1.1056084388051551e-01 -3.5467198058544314e-02 + 28 -2.8257906393508312e-02 -6.6089589395261994e-02 5.7412954785297787e-04 + 29 4.2812328190663218e-02 -4.4471254485253520e-02 3.4893068510691336e-02 +... From a65c672afc6b1a3360d16601912ff0f4d2ef9667 Mon Sep 17 00:00:00 2001 From: abhishandy Date: Fri, 14 Aug 2020 23:10:35 -0400 Subject: [PATCH 003/731] add tests for all improper styles except hybrid --- unittest/force-styles/test_config_reader.cpp | 18 +++ unittest/force-styles/test_config_reader.h | 2 + unittest/force-styles/test_improper_style.cpp | 150 ------------------ .../force-styles/tests/improper-class2.yaml | 84 ++++++++++ .../force-styles/tests/improper-cossq.yaml | 83 ++++++++++ .../force-styles/tests/improper-cvff.yaml | 83 ++++++++++ .../force-styles/tests/improper-distance.yaml | 83 ++++++++++ .../force-styles/tests/improper-distharm.yaml | 83 ++++++++++ .../force-styles/tests/improper-fourier.yaml | 83 ++++++++++ .../force-styles/tests/improper-harmonic.yaml | 132 +++++++-------- .../tests/improper-inversion_harmonic.yaml | 83 ++++++++++ .../force-styles/tests/improper-ring.yaml | 83 ++++++++++ .../tests/improper-sqdistharm.yaml | 83 ++++++++++ .../force-styles/tests/improper-umbrella.yaml | 83 ++++++++++ .../force-styles/tests/improper-zero.yaml | 83 ++++++++++ 15 files changed, 1000 insertions(+), 216 deletions(-) create mode 100644 unittest/force-styles/tests/improper-class2.yaml create mode 100644 unittest/force-styles/tests/improper-cossq.yaml create mode 100644 unittest/force-styles/tests/improper-cvff.yaml create mode 100644 unittest/force-styles/tests/improper-distance.yaml create mode 100644 unittest/force-styles/tests/improper-distharm.yaml create mode 100644 unittest/force-styles/tests/improper-fourier.yaml create mode 100644 unittest/force-styles/tests/improper-inversion_harmonic.yaml create mode 100644 unittest/force-styles/tests/improper-ring.yaml create mode 100644 unittest/force-styles/tests/improper-sqdistharm.yaml create mode 100644 unittest/force-styles/tests/improper-umbrella.yaml create mode 100644 unittest/force-styles/tests/improper-zero.yaml diff --git a/unittest/force-styles/test_config_reader.cpp b/unittest/force-styles/test_config_reader.cpp index d885102f3e..e4d5386b7e 100644 --- a/unittest/force-styles/test_config_reader.cpp +++ b/unittest/force-styles/test_config_reader.cpp @@ -57,6 +57,8 @@ TestConfigReader::TestConfigReader(TestConfig &config) : YamlReader(), config(co consumers["bond_coeff"] = &TestConfigReader::bond_coeff; consumers["angle_style"] = &TestConfigReader::angle_style; consumers["angle_coeff"] = &TestConfigReader::angle_coeff; + consumers["improper_style"] = &TestConfigReader::improper_style; + consumers["improper_coeff"] = &TestConfigReader::improper_coeff; consumers["init_energy"] = &TestConfigReader::init_energy; consumers["run_energy"] = &TestConfigReader::run_energy; consumers["equilibrium"] = &TestConfigReader::equilibrium; @@ -259,6 +261,22 @@ void TestConfigReader::angle_coeff(const yaml_event_t &event) } } +void TestConfigReader::improper_style(const yaml_event_t &event) +{ + config.improper_style = (char *)event.data.scalar.value; +} + +void TestConfigReader::improper_coeff(const yaml_event_t &event) +{ + config.improper_coeff.clear(); + std::stringstream data((char *)event.data.scalar.value); + std::string line; + + while (std::getline(data, line, '\n')) { + config.improper_coeff.push_back(line); + } +} + void TestConfigReader::equilibrium(const yaml_event_t &event) { std::stringstream data((char *)event.data.scalar.value); diff --git a/unittest/force-styles/test_config_reader.h b/unittest/force-styles/test_config_reader.h index 46cf6ec87f..55cafbcc63 100644 --- a/unittest/force-styles/test_config_reader.h +++ b/unittest/force-styles/test_config_reader.h @@ -44,6 +44,8 @@ public: void bond_coeff(const yaml_event_t &event); void angle_style(const yaml_event_t &event); void angle_coeff(const yaml_event_t &event); + void improper_style(const yaml_event_t &event); + void improper_coeff(const yaml_event_t &event); void equilibrium(const yaml_event_t &event); void init_vdwl(const yaml_event_t &event); void init_coul(const yaml_event_t &event); diff --git a/unittest/force-styles/test_improper_style.cpp b/unittest/force-styles/test_improper_style.cpp index a82fe5305e..9fc5412546 100644 --- a/unittest/force-styles/test_improper_style.cpp +++ b/unittest/force-styles/test_improper_style.cpp @@ -769,153 +769,3 @@ TEST(ImproperStyle, omp) cleanup_lammps(lmp, test_config); if (!verbose) ::testing::internal::GetCapturedStdout(); }; - -// TODO: Improper styles do not have single() routines -/* -TEST(ImproperStyle, single) -{ - const char *args[] = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite"}; - - char **argv = (char **)args; - int argc = sizeof(args) / sizeof(char *); - - // create a LAMMPS instance with standard settings to detect the number of atom types - if (!verbose) ::testing::internal::CaptureStdout(); - LAMMPS *lmp = init_lammps(argc, argv, test_config); - if (!verbose) ::testing::internal::GetCapturedStdout(); - - if (!lmp) { - std::cerr << "One or more prerequisite styles are not available " - "in this LAMMPS configuration:\n"; - for (auto &prerequisite : test_config.prerequisites) { - std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n"; - } - GTEST_SKIP(); - } - - // gather some information and skip if unsupported - int nimpropertypes = lmp->atom->nimpropertypes; - int molecular = lmp->atom->molecular; - if (molecular != 1) { - std::cerr << "Only simple molecular atom styles are supported\n"; - if (!verbose) ::testing::internal::CaptureStdout(); - cleanup_lammps(lmp, test_config); - if (!verbose) ::testing::internal::GetCapturedStdout(); - GTEST_SKIP(); - } - - // utility lambda to improve readability - auto command = [&](const std::string &line) { - lmp->input->one(line.c_str()); - }; - - // now start over - if (!verbose) ::testing::internal::CaptureStdout(); - command("clear"); - command("variable newton_bond delete"); - command("variable newton_bond index on"); - - command("variable input_dir index " + INPUT_FOLDER); - - for (auto &pre_command : test_config.pre_commands) { - command(pre_command); - } - - command("atom_style molecular"); - command("units ${units}"); - command("boundary p p p"); - command("newton ${newton_pair} ${newton_bond}"); - command("special_bonds lj/coul " - "${bond_factor} ${angle_factor} ${dihedral_factor}"); - - command("atom_modify map array"); - command("region box block -10.0 10.0 -10.0 10.0 -10.0 10.0 units box"); - - command(fmt::format("create_box 1 box improper/types {} " - "extra/improper/per/atom 2 extra/special/per/atom 2", - nimpropertypes)); - - command("pair_style zero 8.0"); - command("pair_coeff * *"); - - command("improper_style " + test_config.improper_style); - Improper *improper = lmp->force->improper; - - for (auto &improper_coeff : test_config.improper_coeff) { - command("improper_coeff " + improper_coeff); - } - - // create (only) four atoms and one improper - command("mass * 1.0"); - command("create_atoms 1 single 5.0 -0.75 0.4 units box"); - command("create_atoms 1 single 5.5 0.25 -0.1 units box"); - command("create_atoms 1 single 5.0 0.75 0.4 units box"); - command("create_atoms 1 single 5.5 1.25 -0.1 units box"); - command("create_bonds single/improper 1 1 2 3 4"); - - for (auto &post_command : test_config.post_commands) { - command(post_command); - } - - command("run 0 post no"); - if (!verbose) ::testing::internal::GetCapturedStdout(); - - int idx1 = lmp->atom->map(1); - int idx2 = lmp->atom->map(2); - int idx3 = lmp->atom->map(3); - double epsilon = test_config.epsilon; - double eangle[4], esingle[4]; - // TODO: why are atoms displaced randomly? - - eangle[0] = angle->energy; - esingle[0] = angle->single(1, idx1, idx2, idx3); - - if (!verbose) ::testing::internal::CaptureStdout(); - command("displace_atoms all random 0.5 0.5 0.5 23456"); - command("run 0 post no"); - if (!verbose) ::testing::internal::GetCapturedStdout(); - - idx1 = lmp->atom->map(1); - idx2 = lmp->atom->map(2); - idx3 = lmp->atom->map(3); - eangle[1] = angle->energy; - esingle[1] = angle->single(1, idx1, idx2, idx3); - - if (!verbose) ::testing::internal::CaptureStdout(); - command("displace_atoms all random 0.5 0.5 0.5 456963"); - command("run 0 post no"); - if (!verbose) ::testing::internal::GetCapturedStdout(); - - idx1 = lmp->atom->map(1); - idx2 = lmp->atom->map(2); - idx3 = lmp->atom->map(3); - eangle[2] = angle->energy; - esingle[2] = angle->single(1, idx1, idx2, idx3); - - if (!verbose) ::testing::internal::CaptureStdout(); - command("displace_atoms all random 0.5 0.5 0.5 9726532"); - command("run 0 post no"); - if (!verbose) ::testing::internal::GetCapturedStdout(); - - idx1 = lmp->atom->map(1); - idx2 = lmp->atom->map(2); - idx3 = lmp->atom->map(3); - eangle[3] = angle->energy; - esingle[3] = angle->single(1, idx1, idx2, idx3); - - ErrorStats stats; - EXPECT_FP_LE_WITH_EPS(eangle[0], esingle[0], epsilon); - EXPECT_FP_LE_WITH_EPS(eangle[1], esingle[1], epsilon); - EXPECT_FP_LE_WITH_EPS(eangle[2], esingle[2], epsilon); - EXPECT_FP_LE_WITH_EPS(eangle[3], esingle[3], epsilon); - if (print_stats) std::cerr << "single_energy stats:" << stats << std::endl; - - // int i = 0; - // for (auto &dist : test_config.equilibrium) - // EXPECT_NEAR(dist, angle->equilibrium_angle(++i), 0.00001); - - if (!verbose) ::testing::internal::CaptureStdout(); - cleanup_lammps(lmp, test_config); - if (!verbose) ::testing::internal::GetCapturedStdout(); -} -*/ diff --git a/unittest/force-styles/tests/improper-class2.yaml b/unittest/force-styles/tests/improper-class2.yaml new file mode 100644 index 0000000000..8cc9f4ea95 --- /dev/null +++ b/unittest/force-styles/tests/improper-class2.yaml @@ -0,0 +1,84 @@ +--- +lammps_version: 21 Jul 2020 +date_generated: Fri Aug 14 22:49:18 202 +epsilon: 2.5e-13 +prerequisites: ! | + atom full + improper class2 +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +improper_style: class2 +improper_coeff: ! | + 1 75.0 169 + 2 45.0 10 + * aa 75 42 31 125.4 130.01 115.06 +extract: ! "" +natoms: 29 +init_energy: 1375.73723669752 +init_stress: ! |- + -1.7468868485439822e+02 -9.2086842555214787e+01 2.6677552740961301e+02 1.4938930562506283e+02 2.2947660920769948e+01 5.9390297771307900e+01 +init_forces: ! |2 + 1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 3 -1.8105909268304131e+01 -1.7448027996896207e+02 -1.1942909039947361e+01 + 4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 6 3.8384848080007407e+02 2.4743113398704139e+02 -6.2651869231333542e+01 + 7 -1.7774406979068704e+02 -5.5990310445575943e+01 -6.1771623434942981e+01 + 8 -1.1390550618440670e+02 -9.6594897230345566e+01 1.9743164026142125e+02 + 9 -6.6272434058996311e+01 1.1515005775861550e+02 8.1891641120509050e+01 + 10 -7.8205614976798818e+00 -3.5515704100773377e+01 -1.4295687967570640e+02 + 11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +run_energy: 1260.20246782419 +run_stress: ! 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| + atom full + improper fourier +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +improper_style: fourier +improper_coeff: ! | + 1 75.0 0.9 0.2 0.3 1 + 2 45.0 0.5 0.1 0.8 0 +extract: ! 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| atom full @@ -10,74 +10,74 @@ post_commands: ! "" input_file: in.fourmol improper_style: harmonic improper_coeff: ! | - 1 75.0 0.1 - 2 45.0 1.0 + 1 75.0 120.2 + 2 45.0 59.5 extract: ! 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"" +post_commands: ! "" +input_file: in.fourmol +improper_style: inversion/harmonic +improper_coeff: ! | + 1 75.0 0.1 + 2 45.0 1.0 +extract: ! 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"" +post_commands: ! "" +input_file: in.fourmol +improper_style: ring +improper_coeff: ! | + 1 75.0 120.2 + 2 45.0 59.5 +extract: ! 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"" +post_commands: ! "" +input_file: in.fourmol +improper_style: sqdistharm +improper_coeff: ! | + 1 75.0 5.5 + 2 45.0 6.2 +extract: ! 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"" +post_commands: ! "" +input_file: in.fourmol +improper_style: umbrella +improper_coeff: ! | + 1 75.0 120.2 + 2 45.0 59.5 +extract: ! 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|2- + 3.2066532807069725e-01 3.1757400905384592e-01 -6.3823933712454450e-01 3.2136139244685547e-01 -2.1676581509282222e-01 -2.3918993745997846e-01 +run_forces: ! |2 + 1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 3 -1.7833035028835111e+00 -1.9180955181649944e+00 2.6848408481396707e-01 + 4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 6 9.0625560895697035e+00 9.4502512561918941e+00 -1.7646838224899848e+00 + 7 -1.9576648167537298e+00 -2.0893598624449750e+00 3.5977162541974989e-01 + 8 -1.1282227547679481e+01 -1.1360454059332866e+01 3.2659369616274407e+00 + 9 2.9096976208341903e+00 2.8863828171665609e+00 -1.3716220203420291e+00 + 10 3.0509421569128290e+00 3.0312753665843823e+00 -7.5788682902914384e-01 + 11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +... diff --git a/unittest/force-styles/tests/improper-zero.yaml b/unittest/force-styles/tests/improper-zero.yaml new file mode 100644 index 0000000000..be539ed796 --- /dev/null +++ b/unittest/force-styles/tests/improper-zero.yaml @@ -0,0 +1,83 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:28 202 +epsilon: 2.5e-13 +prerequisites: ! | + atom full + improper zero +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +improper_style: zero +improper_coeff: ! | + 1 * + 2 * +extract: ! "" +natoms: 29 +init_energy: 41.530817896491 +init_stress: ! |2- + 8.9723357320869255e+01 -8.7188643750026529e+01 -2.5347135708427588e+00 9.2043419883119697e+01 -2.8187238090404989e+01 -1.5291148024927028e+00 +init_forces: ! |2 + 1 4.7865489310693519e+01 7.8760925902181782e+00 -3.2694525514709809e+01 + 2 -1.1124882516177386e+00 -9.0075464203887741e+00 -7.2431691227364725e+00 + 3 -5.9057050592858884e+00 5.3263619873546183e+01 5.2353380124691370e+01 + 4 -1.6032230038990651e+01 -2.4560529343731371e+01 1.2891625920422349e+01 + 5 -4.4802331573497668e+01 -4.8300919461089343e+01 -2.3310767889219321e+01 + 6 4.7083124388174838e+01 -9.5212933434476135e+00 -3.2526392870546800e+01 + 7 -1.6208182775476303e+01 1.4458587960739102e+01 -3.5314745459502710e+00 + 8 -6.5664612141880827e+00 -2.5126850154274180e+01 8.2187944731423329e+01 + 9 -1.5504395262358301e+01 1.6121044185227817e+01 -4.2007069622477866e-01 + 10 9.9863759179364777e+00 4.1873540105704535e+01 -6.6085640966037388e+01 + 11 -2.0441876158908627e+01 -6.5186824168985984e+00 9.0023620309811072e+00 + 12 -1.0772126658369636e+01 -1.0807367300158273e+01 -9.6049647456797036e+00 + 13 2.8847886813946415e+00 7.2973241014859491e+00 -1.0414233993845645e-01 + 14 1.5267407478336423e+01 -9.4754911480231527e+00 -6.6307012925544306e+00 + 15 1.2402914209534794e+01 -6.2644630791613860e+00 1.8484576795819905e+01 + 16 3.8927757686513598e-01 1.0690061587911142e+01 6.1542759189377589e+00 + 17 1.4664194297570587e+00 -1.9971277376602155e+00 1.0776844613215855e+00 + 18 1.5785371874873189e-01 1.6495665212200037e+00 -6.6944747776989910e+00 + 19 -1.9328033033421517e+00 -2.4078805870919515e+00 2.8669575541313312e+00 + 20 1.7749495845934198e+00 7.5831406587194772e-01 3.8275172235676602e+00 + 21 3.4186149299343622e+00 4.2795410364249307e+00 -1.2789555411020601e+01 + 22 -6.0875600315279446e+00 -4.1504951869796436e+00 4.5212856070195588e+00 + 23 2.6689451015935823e+00 -1.2904584944528708e-01 8.2682698040010418e+00 + 24 -1.3053945393770472e+00 5.0741459325182818e+00 -3.0209518576072751e+00 + 25 -1.0471133765834191e+00 -3.5082261409793545e+00 5.7374874908500728e-01 + 26 2.3525079159604663e+00 -1.5659197915389276e+00 2.4472031085222676e+00 + 27 -2.8720725187343144e-01 2.3577465459556626e+00 -8.0312673032167137e-01 + 28 -6.2799575211499037e-01 -1.4097313073755557e+00 3.2747938980615732e-02 + 29 9.1520300398842180e-01 -9.4801523858010661e-01 7.7037879134105569e-01 +run_energy: 29.2286477697792 +run_stress: ! |2- + 6.7161703985479804e+01 -7.4680138065367487e+01 7.5184340798876628e+00 5.7521437901240859e+01 -2.7304190748521741e+01 -1.4932945649428730e+01 +run_forces: ! |2 + 1 3.6220193547187421e+01 1.1585587142479543e+01 -1.7238241972840832e+01 + 2 -1.7637583558698005e+00 -1.3758538851839576e+01 -1.1469071109412811e+01 + 3 -7.1131175159873123e+00 3.1523130842685575e+01 3.9133327910920059e+01 + 4 -1.1598618479874565e+01 -1.4069946914275834e+01 1.1631964860700649e+01 + 5 -3.5092143924598361e+01 -3.4761325046913356e+01 -2.1062123798094685e+01 + 6 4.3880849952881221e+01 -6.1732167988806808e+00 -2.6034788339533922e+01 + 7 -1.4366916728367741e+01 1.3135040103127027e+01 -3.0387136809768127e+00 + 8 -8.5333281419768383e+00 -2.4737111100998256e+01 6.5176870591189868e+01 + 9 -1.2996571868203590e+01 1.3674206710496604e+01 -6.7871105914534047e-01 + 10 1.1736432849972278e+01 3.5147252452549246e+01 -4.9691358934493337e+01 + 11 -1.9930599656448706e+01 -3.2836744898198571e+00 7.6150969595859577e+00 + 12 -5.8293065548538978e+00 -1.3423749355667645e+01 -5.2738511429383701e+00 + 13 7.7658418286980746e-01 2.0512357329017221e+00 1.8932242747136039e+00 + 14 1.2984672111772401e+01 -7.2763363322049823e-01 -4.8588140465034959e+00 + 15 7.4743142834562555e+00 -3.4640965582760748e+00 9.4855052919847029e+00 + 16 3.6043562512330887e+00 8.0382102532623243e+00 4.0048096667552189e+00 + 17 5.4695804680833793e-01 -7.5537048761027403e-01 4.0487452808954988e-01 + 18 -1.1709942604030477e-01 -8.9468235295761567e-01 3.5008479949198765e+00 + 19 9.8256914435044085e-01 1.2515894863018922e+00 -1.5372413162209382e+00 + 20 -8.6546971831013608e-01 -3.5690713334427648e-01 -1.9636066786989381e+00 + 21 6.0524643645662579e-01 7.0314728523699110e-01 -2.2349906198624576e+00 + 22 -1.0299517357238845e+00 -6.7850914711871291e-01 8.1029011311054200e-01 + 23 4.2470529926725875e-01 -2.4638138118278141e-02 1.4247005067519156e+00 + 24 4.1516966455944304e-01 -1.5912776575035221e+00 9.3767616296745859e-01 + 25 3.0070697634261156e-01 1.0957067953103508e+00 -1.8209981159009775e-01 + 26 -7.1587664090205461e-01 4.9557086219317126e-01 -7.5557635137736079e-01 + 27 -1.4554421797154906e-02 1.1056084388051551e-01 -3.5467198058544314e-02 + 28 -2.8257906393508312e-02 -6.6089589395261994e-02 5.7412954785297787e-04 + 29 4.2812328190663218e-02 -4.4471254485253520e-02 3.4893068510691336e-02 +... From 051ab1f5c2e8a11c3eba1f12e67cb6e743da4741 Mon Sep 17 00:00:00 2001 From: abhishandy Date: Fri, 14 Aug 2020 23:21:30 -0400 Subject: [PATCH 004/731] add test for dihedral style --- unittest/force-styles/CMakeLists.txt | 33 +- unittest/force-styles/test_config_reader.cpp | 18 + unittest/force-styles/test_config_reader.h | 2 + unittest/force-styles/test_dihedral_style.cpp | 749 ++++++++++++++++++ unittest/force-styles/test_improper_style.cpp | 22 - 5 files changed, 791 insertions(+), 33 deletions(-) create mode 100644 unittest/force-styles/test_dihedral_style.cpp diff --git a/unittest/force-styles/CMakeLists.txt b/unittest/force-styles/CMakeLists.txt index 1439b06572..cc84352cd8 100644 --- a/unittest/force-styles/CMakeLists.txt +++ b/unittest/force-styles/CMakeLists.txt @@ -115,17 +115,6 @@ foreach(TEST ${KSPACE_TESTS}) set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}") endforeach() -# improper style tester -add_executable(test_improper_style test_improper_style.cpp) -target_link_libraries(test_improper_style PRIVATE lammps style_tests) - -file(GLOB IMPROPER_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/improper-*.yaml) -foreach(TEST ${IMPROPER_TESTS}) - string(REGEX REPLACE "^.*improper-(.*)\.yaml" "ImproperStyle:\\1" TNAME ${TEST}) - add_test(NAME ${TNAME} COMMAND test_improper_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) - set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}") -endforeach() - # tester for timestepping fixes add_executable(test_fix_timestep test_fix_timestep.cpp) target_link_libraries(test_fix_timestep PRIVATE lammps style_tests) @@ -137,3 +126,25 @@ foreach(TEST ${FIX_TIMESTEP_TESTS}) add_test(NAME ${TNAME} COMMAND test_fix_timestep ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}") endforeach() + +# dihedral style tester +add_executable(test_dihedral_style test_dihedral_style.cpp) +target_link_libraries(test_dihedral_style PRIVATE lammps style_tests) + +file(GLOB DIHEDRAL_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/dihedral-*.yaml) +foreach(TEST ${DIHEDRAL_TESTS}) + string(REGEX REPLACE "^.*dihedral-(.*)\.yaml" "DihedralStyle:\\1" TNAME ${TEST}) + add_test(NAME ${TNAME} COMMAND test_dihedral_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) + set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}") +endforeach() + +# improper style tester +add_executable(test_improper_style test_improper_style.cpp) +target_link_libraries(test_improper_style PRIVATE lammps style_tests) + +file(GLOB IMPROPER_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/improper-*.yaml) +foreach(TEST ${IMPROPER_TESTS}) + string(REGEX REPLACE "^.*improper-(.*)\.yaml" "ImproperStyle:\\1" TNAME ${TEST}) + add_test(NAME ${TNAME} COMMAND test_improper_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) + set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}") +endforeach() diff --git a/unittest/force-styles/test_config_reader.cpp b/unittest/force-styles/test_config_reader.cpp index e4d5386b7e..2a639784fa 100644 --- a/unittest/force-styles/test_config_reader.cpp +++ b/unittest/force-styles/test_config_reader.cpp @@ -57,6 +57,8 @@ TestConfigReader::TestConfigReader(TestConfig &config) : YamlReader(), config(co consumers["bond_coeff"] = &TestConfigReader::bond_coeff; consumers["angle_style"] = &TestConfigReader::angle_style; consumers["angle_coeff"] = &TestConfigReader::angle_coeff; + consumers["dihedral_style"] = &TestConfigReader::dihedral_style; + consumers["dihedral_coeff"] = &TestConfigReader::dihedral_coeff; consumers["improper_style"] = &TestConfigReader::improper_style; consumers["improper_coeff"] = &TestConfigReader::improper_coeff; consumers["init_energy"] = &TestConfigReader::init_energy; @@ -261,6 +263,22 @@ void TestConfigReader::angle_coeff(const yaml_event_t &event) } } +void TestConfigReader::dihedral_style(const yaml_event_t &event) +{ + config.dihedral_style = (char *)event.data.scalar.value; +} + +void TestConfigReader::dihedral_coeff(const yaml_event_t &event) +{ + config.dihedral_coeff.clear(); + std::stringstream data((char *)event.data.scalar.value); + std::string line; + + while (std::getline(data, line, '\n')) { + config.dihedral_coeff.push_back(line); + } +} + void TestConfigReader::improper_style(const yaml_event_t &event) { config.improper_style = (char *)event.data.scalar.value; diff --git a/unittest/force-styles/test_config_reader.h b/unittest/force-styles/test_config_reader.h index 55cafbcc63..840228da3a 100644 --- a/unittest/force-styles/test_config_reader.h +++ b/unittest/force-styles/test_config_reader.h @@ -44,6 +44,8 @@ public: void bond_coeff(const yaml_event_t &event); void angle_style(const yaml_event_t &event); void angle_coeff(const yaml_event_t &event); + void dihedral_style(const yaml_event_t &event); + void dihedral_coeff(const yaml_event_t &event); void improper_style(const yaml_event_t &event); void improper_coeff(const yaml_event_t &event); void equilibrium(const yaml_event_t &event); diff --git a/unittest/force-styles/test_dihedral_style.cpp b/unittest/force-styles/test_dihedral_style.cpp new file mode 100644 index 0000000000..4c6eabb0a5 --- /dev/null +++ b/unittest/force-styles/test_dihedral_style.cpp @@ -0,0 +1,749 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + 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. +------------------------------------------------------------------------- */ + +// unit tests for dihedral styles intended for molecular systems + +#include "error_stats.h" +#include "test_config.h" +#include "test_config_reader.h" +#include "test_main.h" +#include "yaml_reader.h" +#include "yaml_writer.h" + +#include "gmock/gmock.h" +#include "gtest/gtest.h" + +#include "atom.h" +#include "dihedral.h" +#include "compute.h" +#include "fmt/format.h" +#include "force.h" +#include "info.h" +#include "input.h" +#include "lammps.h" +#include "modify.h" +#include "universe.h" + +#include +#include +#include +#include +#include +#include + +#include +#include +#include +#include + +using ::testing::HasSubstr; +using ::testing::StartsWith; + +using namespace LAMMPS_NS; + +static void delete_file(const std::string &filename) +{ + remove(filename.c_str()); +}; + +// Clean auxilliary files generated during the test +// which are also useful for debugging failing tests +void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg) +{ + delete_file(cfg.basename + ".restart"); + delete_file(cfg.basename + ".data"); + delete_file(cfg.basename + "-coeffs.in"); + delete lmp; +} + +// Initialize LAMMPS +// with the certain arguments, test configuration and an optional flag for newton +LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool newton = true) +{ + LAMMPS *lmp; + + lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD); + + // check if prerequisite styles are available + Info *info = new Info(lmp); + int nfail = 0; + for (auto &prerequisite : cfg.prerequisites) { + std::string style = prerequisite.second; + + // if the suffixed version of dihedral style is not available, don't test it + if (prerequisite.first == "dihedral") { + if (lmp->suffix_enable) { + style += "/"; + style += lmp->suffix; + } + } + + if (!info->has_style(prerequisite.first, style)) ++nfail; + } + delete info; + // abort if prerequisites are not met + if (nfail > 0) { + cleanup_lammps(lmp, cfg); + return nullptr; + } + + // utility lambdas to improve readability + // execute a single-line command + auto command = [&](const std::string &line) { + lmp->input->one(line.c_str()); + }; + // parse and execute all commands in a file + auto parse_input_script = [&](const std::string &filename) { + lmp->input->file(filename.c_str()); + }; + + if (newton) { + command("variable newton_bond index on"); + } else { + command("variable newton_bond index off"); + } + + command("variable input_dir index " + INPUT_FOLDER); + + for (auto &pre_command : cfg.pre_commands) { + command(pre_command); + } + + std::string input_file = INPUT_FOLDER + PATH_SEP + cfg.input_file; + parse_input_script(input_file); + + command("dihedral_style " + cfg.dihedral_style); + + for (auto &dihedral_coeff : cfg.dihedral_coeff) { + command("dihedral_coeff " + dihedral_coeff); + } + + for (auto &post_command : cfg.post_commands) { + command(post_command); + } + + command("run 0 post no"); + // auxilliary files for running and debugging tests + command("write_restart " + cfg.basename + ".restart"); + command("write_data " + cfg.basename + ".data"); + command("write_coeff " + cfg.basename + "-coeffs.in"); + + return lmp; +} + +// Run a very short NVE simulation +void run_lammps(LAMMPS *lmp) +{ + // utility lambda to improve readability + auto command = [&](const std::string &line) { + lmp->input->one(line.c_str()); + }; + + command("fix 1 all nve"); + // just measure the relevant part of potential energy + command("compute pe all pe/atom dihedral"); + command("compute sum all reduce sum c_pe"); + command("thermo_style custom step temp pe press c_sum"); + command("thermo 2"); + command("run 4 post no"); +} + +// Restart LAMMPS simulation +// to test "write_restart" and "read_restart" functions of dihedral styles +void restart_lammps(LAMMPS *lmp, const TestConfig &cfg) +{ + // utility lambda to improve readability + auto command = [&](const std::string &line) { + lmp->input->one(line.c_str()); + }; + + command("clear"); + command("read_restart " + cfg.basename + ".restart"); + + // add the dihedral style if it's not defined already in the restart file + if (!lmp->force->dihedral) { + command("dihedral_style " + cfg.dihedral_style); + } + + // add the dihedral coefficients if hybrid style is used + // or somehow they aren't defined already in the restart file + if ((cfg.dihedral_style.substr(0, 6) == "hybrid") || !lmp->force->dihedral->writedata) { + for (auto &dihedral_coeff : cfg.dihedral_coeff) { + command("dihedral_coeff " + dihedral_coeff); + } + } + + for (auto &post_command : cfg.post_commands) { + command(post_command); + } + + command("run 0 post no"); +} + +// What's the purpose? +// Reads the input structure of atoms +// sets some essential variables +void data_lammps(LAMMPS *lmp, const TestConfig &cfg) +{ + // utility lambdas to improve readability + auto command = [&](const std::string &line) { + lmp->input->one(line.c_str()); + }; + auto parse_input_script = [&](const std::string &filename) { + lmp->input->file(filename.c_str()); + }; + + command("clear"); // clears everything except variables, log, echo + command("variable dihedral_style delete"); + command("variable data_file delete"); + command("variable newton_bond delete"); + command("variable newton_bond index on"); + + for (auto &pre_command : cfg.pre_commands) { + command(pre_command); + } + + command("variable dihedral_style index '" + cfg.dihedral_style + "'"); + command("variable data_file index " + cfg.basename + ".data"); + + std::string input_file = INPUT_FOLDER + PATH_SEP + cfg.input_file; + parse_input_script(input_file); + + for (auto &dihedral_coeff : cfg.dihedral_coeff) { + command("dihedral_coeff " + dihedral_coeff); + } + for (auto &post_command : cfg.post_commands) { + command(post_command); + } + command("run 0 post no"); +} + +void generate_yaml_file(const char *outfile, const TestConfig &config) +{ + // initialize system geometry + const char *args[] = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite"}; + + char **argv = (char **)args; + int argc = sizeof(args) / sizeof(char *); + LAMMPS *lmp = init_lammps(argc, argv, config); + if (!lmp) { + std::cerr << "One or more prerequisite styles are not available " + "in this LAMMPS configuration:\n"; + for (auto &prerequisite : config.prerequisites) { + std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n"; + } + return; + } + + const int natoms = lmp->atom->natoms; + std::string block(""); + + YamlWriter writer(outfile); + + // lammps_version + writer.emit("lammps_version", lmp->universe->version); + + // date_generated + std::time_t now = time(NULL); + block = ctime(&now); + block = block.substr(0, block.find("\n") - 1); + writer.emit("date_generated", block); + + // epsilon + writer.emit("epsilon", config.epsilon); + + // prerequisites + block.clear(); + for (auto &prerequisite : config.prerequisites) { + block += prerequisite.first + " " + prerequisite.second + "\n"; + } + writer.emit_block("prerequisites", block); + + // pre_commands + block.clear(); + for (auto &command : config.pre_commands) { + block += command + "\n"; + } + writer.emit_block("pre_commands", block); + + // post_commands + block.clear(); + for (auto &command : config.post_commands) { + block += command + "\n"; + } + writer.emit_block("post_commands", block); + + // input_file + writer.emit("input_file", config.input_file); + + // dihedral_style + writer.emit("dihedral_style", config.dihedral_style); + + // dihedral_coeff + block.clear(); + for (auto &dihedral_coeff : config.dihedral_coeff) { + block += dihedral_coeff + "\n"; + } + writer.emit_block("dihedral_coeff", block); + + // extract + block.clear(); + for (auto data : config.extract) + block += fmt::format("{} {}\n", data.first, data.second); + writer.emit_block("extract", block); + + // natoms + writer.emit("natoms", natoms); + + // init_energy + writer.emit("init_energy", lmp->force->dihedral->energy); + + // init_stress + auto stress = lmp->force->dihedral->virial; + block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0], + stress[1], stress[2], stress[3], stress[4], stress[5]); + writer.emit_block("init_stress", block); + + // init_forces + block.clear(); + auto f = lmp->atom->f; + auto tag = lmp->atom->tag; + for (int i = 1; i <= natoms; ++i) { + const int j = lmp->atom->map(i); + block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]); + } + writer.emit_block("init_forces", block); + + // do a few steps of MD + run_lammps(lmp); + + // run_energy + writer.emit("run_energy", lmp->force->dihedral->energy); + + // run_stress + stress = lmp->force->dihedral->virial; + block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0], + stress[1], stress[2], stress[3], stress[4], stress[5]); + writer.emit_block("run_stress", block); + + block.clear(); + f = lmp->atom->f; + tag = lmp->atom->tag; + for (int i = 1; i <= natoms; ++i) { + const int j = lmp->atom->map(i); + block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]); + } + writer.emit_block("run_forces", block); + + cleanup_lammps(lmp, config); + return; +} + +TEST(ImproperStyle, plain) +{ + const char *args[] = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite"}; + + char **argv = (char **)args; + int argc = sizeof(args) / sizeof(char *); + + ::testing::internal::CaptureStdout(); + LAMMPS *lmp = init_lammps(argc, argv, test_config, true); + + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + + if (!lmp) { + std::cerr << "One or more prerequisite styles are not available " + "in this LAMMPS configuration:\n"; + for (auto &prerequisite : test_config.prerequisites) { + std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n"; + } + GTEST_SKIP(); + } + + 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); + + double epsilon = test_config.epsilon; + + auto f = lmp->atom->f; + auto tag = lmp->atom->tag; + ErrorStats stats; + stats.reset(); + const std::vector &f_ref = test_config.init_forces; + ASSERT_EQ(nlocal + 1, f_ref.size()); + for (int i = 0; i < nlocal; ++i) { + EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon); + } + if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl; + + auto dihedral = lmp->force->dihedral; + auto stress = dihedral->virial; + stats.reset(); + EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, epsilon); + if (print_stats) std::cerr << "init_stress stats, newton on: " << stats << std::endl; + + stats.reset(); + EXPECT_FP_LE_WITH_EPS(dihedral->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(); + + f = lmp->atom->f; + tag = lmp->atom->tag; + stress = dihedral->virial; + + const std::vector &f_run = test_config.run_forces; + ASSERT_EQ(nlocal + 1, f_run.size()); + stats.reset(); + for (int i = 0; i < nlocal; ++i) { + EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon); + } + if (print_stats) std::cerr << "run_forces stats, newton on: " << stats << std::endl; + + stress = dihedral->virial; + stats.reset(); + EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon); + if (print_stats) std::cerr << "run_stress stats, newton on: " << stats << std::endl; + + stats.reset(); + int id = lmp->modify->find_compute("sum"); + double energy = lmp->modify->compute[id]->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; + + if (!verbose) ::testing::internal::CaptureStdout(); + cleanup_lammps(lmp, test_config); + lmp = init_lammps(argc, argv, 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) { + + f = lmp->atom->f; + tag = lmp->atom->tag; + stats.reset(); + for (int i = 0; i < nlocal; ++i) { + EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon); + } + if (print_stats) std::cerr << "init_forces stats, newton off:" << stats << std::endl; + + dihedral = lmp->force->dihedral; + stress = dihedral->virial; + stats.reset(); + EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 2 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 2 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 2 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 2 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 2 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 2 * epsilon); + if (print_stats) std::cerr << "init_stress stats, newton off:" << stats << std::endl; + + stats.reset(); + EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.init_energy, epsilon); + if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl; + + if (!verbose) ::testing::internal::CaptureStdout(); + run_lammps(lmp); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + f = lmp->atom->f; + tag = lmp->atom->tag; + stress = dihedral->virial; + stats.reset(); + for (int i = 0; i < nlocal; ++i) { + EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon); + } + if (print_stats) std::cerr << "run_forces stats, newton off:" << stats << std::endl; + + stress = dihedral->virial; + stats.reset(); + EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon); + if (print_stats) std::cerr << "run_stress stats, newton off:" << stats << std::endl; + + stats.reset(); + id = lmp->modify->find_compute("sum"); + energy = lmp->modify->compute[id]->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; + } + + if (!verbose) ::testing::internal::CaptureStdout(); + restart_lammps(lmp, test_config); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + f = lmp->atom->f; + tag = lmp->atom->tag; + stats.reset(); + ASSERT_EQ(nlocal + 1, f_ref.size()); + for (int i = 0; i < nlocal; ++i) { + EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon); + } + if (print_stats) std::cerr << "restart_forces stats:" << stats << std::endl; + + dihedral = lmp->force->dihedral; + stress = dihedral->virial; + stats.reset(); + EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, epsilon); + if (print_stats) std::cerr << "restart_stress stats:" << stats << std::endl; + + stats.reset(); + EXPECT_FP_LE_WITH_EPS(dihedral->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(); + + f = lmp->atom->f; + tag = lmp->atom->tag; + stats.reset(); + ASSERT_EQ(nlocal + 1, f_ref.size()); + for (int i = 0; i < nlocal; ++i) { + EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon); + } + if (print_stats) std::cerr << "data_forces stats:" << stats << std::endl; + + dihedral = lmp->force->dihedral; + stress = dihedral->virial; + stats.reset(); + EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, epsilon); + EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, epsilon); + if (print_stats) std::cerr << "data_stress stats:" << stats << std::endl; + + stats.reset(); + EXPECT_FP_LE_WITH_EPS(dihedral->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(ImproperStyle, omp) +{ + if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP(); + const char *args[] = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite", + "-pk", "omp", "4", "-sf", "omp"}; + + char **argv = (char **)args; + int argc = sizeof(args) / sizeof(char *); + + ::testing::internal::CaptureStdout(); + LAMMPS *lmp = init_lammps(argc, argv, test_config, true); + + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + + if (!lmp) { + std::cerr << "One or more prerequisite styles with /omp 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(); + } + + 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); + + // relax error a bit for USER-OMP package + double epsilon = 5.0 * test_config.epsilon; + + auto f = lmp->atom->f; + auto tag = lmp->atom->tag; + + const std::vector &f_ref = test_config.init_forces; + ErrorStats stats; + stats.reset(); + for (int i = 0; i < nlocal; ++i) { + EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon); + } + if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl; + + auto dihedral = lmp->force->dihedral; + auto stress = dihedral->virial; + + stats.reset(); + EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10 * epsilon); + if (print_stats) std::cerr << "init_stress stats, newton on: " << stats << std::endl; + + stats.reset(); + EXPECT_FP_LE_WITH_EPS(dihedral->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(); + + f = lmp->atom->f; + tag = lmp->atom->tag; + stress = dihedral->virial; + + const std::vector &f_run = test_config.run_forces; + ASSERT_EQ(nlocal + 1, f_run.size()); + stats.reset(); + for (int i = 0; i < nlocal; ++i) { + EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon); + } + if (print_stats) std::cerr << "run_forces stats, newton on: " << stats << std::endl; + + stress = dihedral->virial; + stats.reset(); + EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10 * epsilon); + if (print_stats) std::cerr << "run_stress stats, newton on: " << stats << std::endl; + + stats.reset(); + int id = lmp->modify->find_compute("sum"); + double energy = lmp->modify->compute[id]->compute_scalar(); + EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon); + // TODO: this is currently broken for USER-OMP with dihedral style hybrid + // needs to be fixed in the main code somewhere. Not sure where, though. + if (test_config.dihedral_style.substr(0, 6) != "hybrid") + EXPECT_FP_LE_WITH_EPS(dihedral->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(argc, argv, 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) { + + f = lmp->atom->f; + tag = lmp->atom->tag; + stats.reset(); + for (int i = 0; i < nlocal; ++i) { + EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon); + } + if (print_stats) std::cerr << "init_forces stats, newton off:" << stats << std::endl; + + dihedral = lmp->force->dihedral; + stress = dihedral->virial; + stats.reset(); + EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10 * epsilon); + if (print_stats) std::cerr << "init_stress stats, newton off:" << stats << std::endl; + + stats.reset(); + EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.init_energy, epsilon); + if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl; + + if (!verbose) ::testing::internal::CaptureStdout(); + run_lammps(lmp); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + f = lmp->atom->f; + tag = lmp->atom->tag; + stats.reset(); + for (int i = 0; i < nlocal; ++i) { + EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon); + } + if (print_stats) std::cerr << "run_forces stats, newton off:" << stats << std::endl; + + stress = dihedral->virial; + stats.reset(); + EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10 * epsilon); + if (print_stats) std::cerr << "run_stress stats, newton off:" << stats << std::endl; + + stats.reset(); + id = lmp->modify->find_compute("sum"); + energy = lmp->modify->compute[id]->compute_scalar(); + EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon); + // TODO: this is currently broken for USER-OMP with dihedral style hybrid + // needs to be fixed in the main code somewhere. Not sure where, though. + if (test_config.dihedral_style.substr(0, 6) != "hybrid") + EXPECT_FP_LE_WITH_EPS(dihedral->energy, energy, epsilon); + if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl; + } + + if (!verbose) ::testing::internal::CaptureStdout(); + cleanup_lammps(lmp, test_config); + if (!verbose) ::testing::internal::GetCapturedStdout(); +}; diff --git a/unittest/force-styles/test_improper_style.cpp b/unittest/force-styles/test_improper_style.cpp index 9fc5412546..bbc69af791 100644 --- a/unittest/force-styles/test_improper_style.cpp +++ b/unittest/force-styles/test_improper_style.cpp @@ -1,19 +1,3 @@ -/* -- there are 7 basic functions - - delete_file - - cleanup_lammps - - init_lammps - - run_lammps - - restart_lammps - - data_lammps - - generate_yaml_file -- move delete_file amd cleanup_lammps to a single file -- I don't understand utility lambda, but they are being reused multiple times -- add as many comments as possible, to show my understanding and document the code -- code for matching forces, energy and stress are repeated 3 times -- run_lammps looks to be same across all tests - it isn't, there's subtle difference -*/ - /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator http://lammps.sandia.gov, Sandia National Laboratories @@ -312,12 +296,6 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) } writer.emit_block("improper_coeff", block); - // equilibrium improper - // block = fmt::format("{}", lmp->atom->nimpropertypes); - // for (int i = 0; i < lmp->atom->nimpropertypes; ++i) - // block += fmt::format(" {}", lmp->force->improper->equilibrium_improper(i + 1)); - // writer.emit("equilibrium", block); - // extract block.clear(); for (auto data : config.extract) From 39750c482d843a572d97d07de4cfc1b9ca990c33 Mon Sep 17 00:00:00 2001 From: abhishandy Date: Sat, 15 Aug 2020 00:19:56 -0400 Subject: [PATCH 005/731] add tester for dihedral style and few tests --- unittest/force-styles/test_dihedral_style.cpp | 8 +- .../force-styles/tests/dihedral-charmm.yaml | 87 +++++++++++++++++++ .../tests/dihedral-charmmfsw.yaml | 86 ++++++++++++++++++ .../force-styles/tests/dihedral-class2.yaml | 87 +++++++++++++++++++ .../tests/dihedral-cosine_shift_exp.yaml | 86 ++++++++++++++++++ .../force-styles/tests/dihedral-fourier.yaml | 86 ++++++++++++++++++ .../force-styles/tests/dihedral-harmonic.yaml | 86 ++++++++++++++++++ .../force-styles/tests/dihedral-helix.yaml | 86 ++++++++++++++++++ .../tests/dihedral-multi_harmonic.yaml | 86 ++++++++++++++++++ .../tests/dihedral-nharmonic.yaml | 86 ++++++++++++++++++ .../force-styles/tests/dihedral-opls.yaml | 86 ++++++++++++++++++ .../tests/dihedral-quadratic.yaml | 86 ++++++++++++++++++ .../force-styles/tests/dihedral-zero.yaml | 82 +++++++++++++++++ 13 files changed, 1034 insertions(+), 4 deletions(-) create mode 100644 unittest/force-styles/tests/dihedral-charmm.yaml create mode 100644 unittest/force-styles/tests/dihedral-charmmfsw.yaml create mode 100644 unittest/force-styles/tests/dihedral-class2.yaml create mode 100644 unittest/force-styles/tests/dihedral-cosine_shift_exp.yaml create mode 100644 unittest/force-styles/tests/dihedral-fourier.yaml create mode 100644 unittest/force-styles/tests/dihedral-harmonic.yaml create mode 100644 unittest/force-styles/tests/dihedral-helix.yaml create mode 100644 unittest/force-styles/tests/dihedral-multi_harmonic.yaml create mode 100644 unittest/force-styles/tests/dihedral-nharmonic.yaml create mode 100644 unittest/force-styles/tests/dihedral-opls.yaml create mode 100644 unittest/force-styles/tests/dihedral-quadratic.yaml create mode 100644 unittest/force-styles/tests/dihedral-zero.yaml diff --git a/unittest/force-styles/test_dihedral_style.cpp b/unittest/force-styles/test_dihedral_style.cpp index 4c6eabb0a5..f0c4a1974c 100644 --- a/unittest/force-styles/test_dihedral_style.cpp +++ b/unittest/force-styles/test_dihedral_style.cpp @@ -349,9 +349,9 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) return; } -TEST(ImproperStyle, plain) +TEST(DihedralStyle, plain) { - const char *args[] = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite"}; + const char *args[] = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite"}; char **argv = (char **)args; int argc = sizeof(args) / sizeof(char *); @@ -574,10 +574,10 @@ TEST(ImproperStyle, plain) if (!verbose) ::testing::internal::GetCapturedStdout(); }; -TEST(ImproperStyle, omp) +TEST(DihedralStyle, omp) { if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP(); - const char *args[] = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite", + const char *args[] = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite", "-pk", "omp", "4", "-sf", "omp"}; char **argv = (char **)args; diff --git a/unittest/force-styles/tests/dihedral-charmm.yaml b/unittest/force-styles/tests/dihedral-charmm.yaml new file mode 100644 index 0000000000..a3e9a3c6dc --- /dev/null +++ b/unittest/force-styles/tests/dihedral-charmm.yaml @@ -0,0 +1,87 @@ +--- +lammps_version: 21 Jul 2020 +date_generated: Fri Aug 14 23:28:04 202 +epsilon: 2.5e-13 +prerequisites: ! | + atom full + dihedral charmm +pre_commands: ! "" +post_commands: ! | + special_bonds charmm +input_file: in.fourmol +dihedral_style: charmm +dihedral_coeff: ! | + 1 75.0 2 160 0.5 + 2 45.0 4 120 1.0 + 3 56.0 0 110 0.0 + 4 23.0 1 180 0.5 + 5 19.0 3 90 1.0 +extract: ! "" +natoms: 29 +init_energy: 789.17395858648 +init_stress: ! |- + -6.2042484436524219e+01 1.2714037725306221e+02 -6.5097892816538135e+01 2.6648135399224223e+01 1.3495574921305175e+02 1.6236422290928121e+02 +init_forces: ! |2 + 1 -2.1511698742845866e+01 4.0249060564855860e+01 -9.0013321196300495e+01 + 2 -8.1931697051663761e+00 4.2308632119002461e+00 -4.0030670619001576e+00 + 3 9.1213724359021342e+01 -1.3766351447039605e+02 8.1969246558440773e+01 + 4 -4.8202572898596316e+01 -8.0465316960733553e+00 6.4757081520864901e+01 + 5 -6.2252471689207432e+01 2.2804485244022331e+01 -5.3285277341381354e+00 + 6 9.1271091191895337e+01 1.3743691097166200e+02 -3.9344000137592637e+01 + 7 -4.7435622518386936e+01 -5.1206081255886986e+01 8.4101355581705430e+00 + 8 2.2568717344776448e+02 1.6221073825524249e+02 5.7667169753528370e+01 + 9 -2.0794865226210746e+00 5.0314964909952629e+00 -7.5468528100469179e-01 + 10 -4.0476567806811568e+02 -4.7270660984257171e+02 -9.9999223894595431e+01 + 11 3.9909170606249432e+01 2.0810704935563001e+02 -1.3665198019985243e+02 + 12 6.2493704719337885e+01 7.0253447917427593e+01 1.9569964347346627e+02 + 13 2.9234925409867770e+01 6.7200938735330823e+01 1.4104379799580224e+02 + 14 7.2099736490024156e+01 -1.0032854911322366e+02 -3.5674421421421059e+01 + 15 -1.0059762933494233e+02 3.4057372960589944e+01 -1.0291545492293889e+02 + 16 -9.2273705073611623e+01 -1.2566881299602966e+02 -6.3115663814665538e+01 + 17 1.7540250832933316e+02 1.4403773566652495e+02 2.8253270804136417e+01 + 18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +run_energy: 559.514314402615 +run_stress: ! 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| + atom full + dihedral charmmfsw +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +dihedral_style: charmmfsw +dihedral_coeff: ! | + 1 75.0 2 160 0.5 + 2 45.0 4 120 1.0 + 3 56.0 0 110 0.0 + 4 23.0 1 180 0.5 + 5 19.0 3 90 1.0 +extract: ! "" +natoms: 29 +init_energy: 789.17395858648 +init_stress: ! |- + -6.2042484436524219e+01 1.2714037725306221e+02 -6.5097892816538135e+01 2.6648135399224223e+01 1.3495574921305175e+02 1.6236422290928121e+02 +init_forces: ! |2 + 1 -2.1511698742845866e+01 4.0249060564855860e+01 -9.0013321196300495e+01 + 2 -8.1931697051663761e+00 4.2308632119002461e+00 -4.0030670619001576e+00 + 3 9.1213724359021342e+01 -1.3766351447039605e+02 8.1969246558440773e+01 + 4 -4.8202572898596316e+01 -8.0465316960733553e+00 6.4757081520864901e+01 + 5 -6.2252471689207432e+01 2.2804485244022331e+01 -5.3285277341381354e+00 + 6 9.1271091191895337e+01 1.3743691097166200e+02 -3.9344000137592637e+01 + 7 -4.7435622518386936e+01 -5.1206081255886986e+01 8.4101355581705430e+00 + 8 2.2568717344776448e+02 1.6221073825524249e+02 5.7667169753528370e+01 + 9 -2.0794865226210746e+00 5.0314964909952629e+00 -7.5468528100469179e-01 + 10 -4.0476567806811568e+02 -4.7270660984257171e+02 -9.9999223894595431e+01 + 11 3.9909170606249432e+01 2.0810704935563001e+02 -1.3665198019985243e+02 + 12 6.2493704719337885e+01 7.0253447917427593e+01 1.9569964347346627e+02 + 13 2.9234925409867770e+01 6.7200938735330823e+01 1.4104379799580224e+02 + 14 7.2099736490024156e+01 -1.0032854911322366e+02 -3.5674421421421059e+01 + 15 -1.0059762933494233e+02 3.4057372960589944e+01 -1.0291545492293889e+02 + 16 -9.2273705073611623e+01 -1.2566881299602966e+02 -6.3115663814665538e+01 + 17 1.7540250832933316e+02 1.4403773566652495e+02 2.8253270804136417e+01 + 18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +run_energy: 559.514314402615 +run_stress: ! 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| + atom full + dihedral class2 +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +dihedral_style: class2 +dihedral_coeff: ! | + * 75.0 169 45.0 10 24.0 40.0 + * mbt 75 42 31 5.2 + * ebt 75 42 31 75 42 31 1.4 1.4 + * at 75 42 31 75 42 31 120 50 + * aat 75 120 160 + * bb13 75 1.4 1.4 +extract: ! 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| + atom full + dihedral cosine/shift/exp +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +dihedral_style: cosine/shift/exp +dihedral_coeff: ! | + 1 75 160 5.1 + 2 45 120 2.4 + 3 56 110 7.5 + 4 23 180 5.5 + 5 19 90 2.1 +extract: ! 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| + atom full + dihedral fourier +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +dihedral_style: fourier +dihedral_coeff: ! | + 1 1 75 1 120 + 2 2 75 1 120 42 2 140 + 3 3 75 1 120 42 2 140 35 1 160 + 4 4 75 1 120 42 2 140 35 2 160 21 2 110 + 5 5 75 1 120 42 2 140 35 2 160 21 2 110 10 2 20 +extract: ! 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| + atom full + dihedral harmonic +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +dihedral_style: harmonic +dihedral_coeff: ! | + 1 75.0 +1 2 + 2 45.0 -1 4 + 3 56.0 -1 2 + 4 23.0 +1 1 + 5 19.0 -1 3 +extract: ! 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| + atom full + dihedral helix +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +dihedral_style: helix +dihedral_coeff: ! | + 1 75 60 42 + 2 45 20 75 + 3 56 10 32 + 4 23 80 61 + 5 19 90 13 +extract: ! 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| + atom full + dihedral multi/harmonic +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +dihedral_style: multi/harmonic +dihedral_coeff: ! | + 1 75 60 42 23 91 + 2 45 20 75 52 24 + 3 56 10 32 84 52 + 4 23 80 61 83 74 + 5 19 90 13 15 58 +extract: ! 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| + atom full + dihedral nharmonic +pre_commands: ! 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| + atom full + dihedral opls +pre_commands: ! 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"" +post_commands: ! "" +input_file: in.fourmol +dihedral_style: quadratic +dihedral_coeff: ! | + 1 75 80 + 2 45 90 + 3 25 100 + 4 35 110 + 5 85 120 +extract: ! 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"" +post_commands: ! "" +input_file: in.fourmol +dihedral_style: zero +dihedral_coeff: ! | + * +extract: ! 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From 5ed24b330eaac2aea7f35e3071f88ab9543d6c6b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 23 Aug 2020 21:46:18 -0400 Subject: [PATCH 006/731] add preliminary support for testing pair styles in the GPU package --- unittest/force-styles/test_pair_style.cpp | 115 +++++++++++++++++++++- 1 file changed, 114 insertions(+), 1 deletion(-) diff --git a/unittest/force-styles/test_pair_style.cpp b/unittest/force-styles/test_pair_style.cpp index 2cc39f712d..3d45c2075a 100644 --- a/unittest/force-styles/test_pair_style.cpp +++ b/unittest/force-styles/test_pair_style.cpp @@ -109,7 +109,6 @@ LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool new } else { command("variable newton_pair index off"); } - command("variable input_dir index " + INPUT_FOLDER); for (auto &pre_command : cfg.pre_commands) { @@ -124,6 +123,8 @@ LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool new for (auto &pair_coeff : cfg.pair_coeff) { command("pair_coeff " + pair_coeff); } + command("pair_modify table 0"); + command("pair_modify table/disp 0"); for (auto &post_command : cfg.post_commands) { command(post_command); @@ -798,6 +799,118 @@ TEST(PairStyle, omp) if (!verbose) ::testing::internal::GetCapturedStdout(); }; +TEST(PairStyle, gpu) +{ + if (!LAMMPS::is_installed_pkg("GPU")) GTEST_SKIP(); + const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite", "-sf", "gpu"}; + + char **argv = (char **)args; + int argc = sizeof(args) / sizeof(char *); + + ::testing::internal::CaptureStdout(); + LAMMPS *lmp = init_lammps(argc, argv, test_config, false); + + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + + if (!lmp) { + std::cerr << "One or more prerequisite styles with /gpu 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(); + } + + 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); + + // skip over tests using tabulated coulomb + if ((lmp->force->pair->ncoultablebits > 0) || (lmp->force->pair->ndisptablebits > 0)) { + if (!verbose) ::testing::internal::CaptureStdout(); + cleanup_lammps(lmp, test_config); + if (!verbose) ::testing::internal::GetCapturedStdout(); + GTEST_SKIP(); + } + + // relax error a bit for GPU package + double epsilon = 7.5 * test_config.epsilon; + // relax test precision when using pppm and single precision FFTs +#if defined(FFT_SINGLE) + if (lmp->force->kspace && lmp->force->kspace->compute_flag) + if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8; +#endif + const std::vector &f_ref = test_config.init_forces; + const std::vector &f_run = test_config.run_forces; + ErrorStats stats; + + auto f = lmp->atom->f; + auto tag = lmp->atom->tag; + stats.reset(); + for (int i = 0; i < nlocal; ++i) { + EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon); + } + if (print_stats) std::cerr << "init_forces stats, newton off:" << stats << std::endl; + + auto pair = lmp->force->pair; + auto stress = pair->virial; + stats.reset(); + EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10 * epsilon); + if (print_stats) std::cerr << "init_stress stats, newton off:" << stats << std::endl; + + stats.reset(); + EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.init_vdwl, epsilon); + EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.init_coul, epsilon); + if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl; + + if (!verbose) ::testing::internal::CaptureStdout(); + run_lammps(lmp); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + f = lmp->atom->f; + tag = lmp->atom->tag; + stats.reset(); + for (int i = 0; i < nlocal; ++i) { + EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 5 * epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 5 * epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 5 * epsilon); + } + if (print_stats) std::cerr << "run_forces stats, newton off:" << stats << std::endl; + + stress = pair->virial; + stats.reset(); + EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10 * epsilon); + if (print_stats) std::cerr << "run_stress stats, newton off:" << stats << std::endl; + + stats.reset(); + auto id = lmp->modify->find_compute("sum"); + auto energy = lmp->modify->compute[id]->compute_scalar(); + EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon); + EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon); + EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon); + if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl; + + if (!verbose) ::testing::internal::CaptureStdout(); + cleanup_lammps(lmp, test_config); + if (!verbose) ::testing::internal::GetCapturedStdout(); +}; + TEST(PairStyle, intel) { if (!LAMMPS::is_installed_pkg("USER-INTEL")) GTEST_SKIP(); From 13cf665712363469ef4fabab3afb20352bd6bc7e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 23 Aug 2020 21:47:17 -0400 Subject: [PATCH 007/731] update pair style unit test input files to be compatible with testing GPU package styles --- unittest/force-styles/tests/atomic-pair-atm.yaml | 2 +- unittest/force-styles/tests/atomic-pair-edip.yaml | 2 +- unittest/force-styles/tests/atomic-pair-meam_c.yaml | 2 +- unittest/force-styles/tests/atomic-pair-meam_spline.yaml | 2 +- unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml | 2 +- unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml | 2 +- unittest/force-styles/tests/manybody-pair-airebo.yaml | 2 +- unittest/force-styles/tests/manybody-pair-airebo_00.yaml | 2 +- unittest/force-styles/tests/manybody-pair-airebo_m.yaml | 2 +- unittest/force-styles/tests/manybody-pair-airebo_m00.yaml | 2 +- unittest/force-styles/tests/manybody-pair-bop.yaml | 2 +- unittest/force-styles/tests/manybody-pair-bop_save.yaml | 2 +- unittest/force-styles/tests/manybody-pair-comb.yaml | 2 +- unittest/force-styles/tests/manybody-pair-comb3.yaml | 2 +- unittest/force-styles/tests/manybody-pair-extep.yaml | 2 +- unittest/force-styles/tests/manybody-pair-gw.yaml | 2 +- unittest/force-styles/tests/manybody-pair-gw_zbl.yaml | 2 +- unittest/force-styles/tests/manybody-pair-lcbop.yaml | 2 +- unittest/force-styles/tests/manybody-pair-meam_c.yaml | 2 +- unittest/force-styles/tests/manybody-pair-mliap_snap.yaml | 2 +- .../force-styles/tests/manybody-pair-mliap_snap_chem.yaml | 2 +- unittest/force-styles/tests/manybody-pair-nb3b_harmonic.yaml | 2 +- unittest/force-styles/tests/manybody-pair-polymorphic_sw.yaml | 2 +- .../force-styles/tests/manybody-pair-polymorphic_tersoff.yaml | 2 +- unittest/force-styles/tests/manybody-pair-rebo.yaml | 2 +- unittest/force-styles/tests/manybody-pair-snap.yaml | 2 +- unittest/force-styles/tests/manybody-pair-snap_chem.yaml | 2 +- unittest/force-styles/tests/manybody-pair-sw-multi.yaml | 2 +- unittest/force-styles/tests/manybody-pair-sw.yaml | 2 +- unittest/force-styles/tests/manybody-pair-tersoff.yaml | 2 +- unittest/force-styles/tests/manybody-pair-tersoff_mod.yaml | 2 +- unittest/force-styles/tests/manybody-pair-tersoff_mod_c.yaml | 2 +- unittest/force-styles/tests/manybody-pair-tersoff_table.yaml | 2 +- unittest/force-styles/tests/manybody-pair-tersoff_zbl.yaml | 2 +- unittest/force-styles/tests/manybody-pair-vashishta.yaml | 2 +- .../force-styles/tests/manybody-pair-vashishta_table.yaml | 2 +- unittest/force-styles/tests/manybody-pair_edip_multi.yaml | 2 +- unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml | 2 +- unittest/force-styles/tests/mol-pair-buck.yaml | 2 +- unittest/force-styles/tests/mol-pair-buck_coul_long.yaml | 2 +- unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml | 2 +- unittest/force-styles/tests/mol-pair-coul_streitz_long.yaml | 2 +- unittest/force-styles/tests/mol-pair-coul_streitz_wolf.yaml | 2 +- unittest/force-styles/tests/mol-pair-e3b.yaml | 2 +- unittest/force-styles/tests/mol-pair-lj_cubic.yaml | 2 +- unittest/force-styles/tests/mol-pair-lj_cut_tip4p_cut.yaml | 2 +- unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml | 2 +- .../force-styles/tests/mol-pair-lj_cut_tip4p_long_soft.yaml | 2 +- unittest/force-styles/tests/mol-pair-lj_cut_tip4p_table.yaml | 2 +- unittest/force-styles/tests/mol-pair-lj_long_tip4p_long.yaml | 2 +- .../force-styles/tests/mol-pair-lj_table_tip4p_table.yaml | 2 +- unittest/force-styles/tests/mol-pair-tip4p_cut.yaml | 4 ++-- unittest/force-styles/tests/mol-pair-tip4p_long.yaml | 2 +- unittest/force-styles/tests/mol-pair-tip4p_long_soft.yaml | 2 +- unittest/force-styles/tests/mol-pair-tip4p_table.yaml | 2 +- unittest/force-styles/tests/mol-pair-zbl.yaml | 2 +- 56 files changed, 57 insertions(+), 57 deletions(-) diff --git a/unittest/force-styles/tests/atomic-pair-atm.yaml b/unittest/force-styles/tests/atomic-pair-atm.yaml index 3297ae8ba6..dc0db1e37d 100644 --- a/unittest/force-styles/tests/atomic-pair-atm.yaml +++ b/unittest/force-styles/tests/atomic-pair-atm.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair atm pre_commands: ! | variable newton_pair delete - variable newton_pair index on + 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: atm 12.0 5.0 diff --git a/unittest/force-styles/tests/atomic-pair-edip.yaml b/unittest/force-styles/tests/atomic-pair-edip.yaml index c46742a30c..f7a16be94d 100644 --- a/unittest/force-styles/tests/atomic-pair-edip.yaml +++ b/unittest/force-styles/tests/atomic-pair-edip.yaml @@ -7,7 +7,7 @@ prerequisites: ! | pre_commands: ! | echo screen variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" atom_modify map array units metal lattice diamond 5.43 diff --git a/unittest/force-styles/tests/atomic-pair-meam_c.yaml b/unittest/force-styles/tests/atomic-pair-meam_c.yaml index 7e5e04f258..a254155a2b 100644 --- a/unittest/force-styles/tests/atomic-pair-meam_c.yaml +++ b/unittest/force-styles/tests/atomic-pair-meam_c.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair meam/c pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(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/c diff --git a/unittest/force-styles/tests/atomic-pair-meam_spline.yaml b/unittest/force-styles/tests/atomic-pair-meam_spline.yaml index 26b41e3246..e395d8b1b4 100644 --- a/unittest/force-styles/tests/atomic-pair-meam_spline.yaml +++ b/unittest/force-styles/tests/atomic-pair-meam_spline.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair meam/spline pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.metal pair_style: meam/spline diff --git a/unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml b/unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml index 255a424c9e..e8c744851b 100644 --- a/unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml +++ b/unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml @@ -7,7 +7,7 @@ prerequisites: ! | pre_commands: ! | echo screen variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" atom_modify map array units metal lattice diamond 5.43 diff --git a/unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml b/unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml index 4ac11509e6..635c57742c 100644 --- a/unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml +++ b/unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair polymorphic pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | change_box all x final 0 18 y final 0 18 z final 0 18 input_file: in.metal diff --git a/unittest/force-styles/tests/manybody-pair-airebo.yaml b/unittest/force-styles/tests/manybody-pair-airebo.yaml index 57c71a6325..1dfecf47f8 100644 --- a/unittest/force-styles/tests/manybody-pair-airebo.yaml +++ b/unittest/force-styles/tests/manybody-pair-airebo.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair airebo pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.airebo pair_style: airebo 3.0 1 1 diff --git a/unittest/force-styles/tests/manybody-pair-airebo_00.yaml b/unittest/force-styles/tests/manybody-pair-airebo_00.yaml index 30fe7fde4e..408ed51ce0 100644 --- a/unittest/force-styles/tests/manybody-pair-airebo_00.yaml +++ b/unittest/force-styles/tests/manybody-pair-airebo_00.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair airebo pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.airebo pair_style: airebo 3.0 0 0 diff --git a/unittest/force-styles/tests/manybody-pair-airebo_m.yaml b/unittest/force-styles/tests/manybody-pair-airebo_m.yaml index e5d4a97ec1..f57e9add95 100644 --- a/unittest/force-styles/tests/manybody-pair-airebo_m.yaml +++ b/unittest/force-styles/tests/manybody-pair-airebo_m.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair airebo/morse pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.airebo pair_style: airebo/morse 3.0 1 1 diff --git a/unittest/force-styles/tests/manybody-pair-airebo_m00.yaml b/unittest/force-styles/tests/manybody-pair-airebo_m00.yaml index 50325ee197..770ee99d98 100644 --- a/unittest/force-styles/tests/manybody-pair-airebo_m00.yaml +++ b/unittest/force-styles/tests/manybody-pair-airebo_m00.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair airebo/morse pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.airebo pair_style: airebo/morse 3.0 0 0 diff --git a/unittest/force-styles/tests/manybody-pair-bop.yaml b/unittest/force-styles/tests/manybody-pair-bop.yaml index 14ed8865a0..b750d77d8c 100644 --- a/unittest/force-styles/tests/manybody-pair-bop.yaml +++ b/unittest/force-styles/tests/manybody-pair-bop.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair bop pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" comm_modify cutoff 14.0 post_commands: ! | change_box all x final 0 14 y final 0 14 z final 0 14 diff --git a/unittest/force-styles/tests/manybody-pair-bop_save.yaml b/unittest/force-styles/tests/manybody-pair-bop_save.yaml index 72a2351f5d..c3102bcdcc 100644 --- a/unittest/force-styles/tests/manybody-pair-bop_save.yaml +++ b/unittest/force-styles/tests/manybody-pair-bop_save.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair bop pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" comm_modify cutoff 14.0 post_commands: ! | change_box all x final 0 14 y final 0 14 z final 0 14 diff --git a/unittest/force-styles/tests/manybody-pair-comb.yaml b/unittest/force-styles/tests/manybody-pair-comb.yaml index 58de3040c3..6a18ab6733 100644 --- a/unittest/force-styles/tests/manybody-pair-comb.yaml +++ b/unittest/force-styles/tests/manybody-pair-comb.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair comb pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody-charge pair_style: comb diff --git a/unittest/force-styles/tests/manybody-pair-comb3.yaml b/unittest/force-styles/tests/manybody-pair-comb3.yaml index 1d44d5e289..4b79f2b5b0 100644 --- a/unittest/force-styles/tests/manybody-pair-comb3.yaml +++ b/unittest/force-styles/tests/manybody-pair-comb3.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair comb3 pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody-charge pair_style: comb3 polar_off diff --git a/unittest/force-styles/tests/manybody-pair-extep.yaml b/unittest/force-styles/tests/manybody-pair-extep.yaml index 2bc3ad35a7..1a490a0120 100644 --- a/unittest/force-styles/tests/manybody-pair-extep.yaml +++ b/unittest/force-styles/tests/manybody-pair-extep.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair extep pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(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: extep diff --git a/unittest/force-styles/tests/manybody-pair-gw.yaml b/unittest/force-styles/tests/manybody-pair-gw.yaml index b9e284293e..b01e0221f3 100644 --- a/unittest/force-styles/tests/manybody-pair-gw.yaml +++ b/unittest/force-styles/tests/manybody-pair-gw.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair gw pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: gw diff --git a/unittest/force-styles/tests/manybody-pair-gw_zbl.yaml b/unittest/force-styles/tests/manybody-pair-gw_zbl.yaml index 7d9fd2460d..6c5c302770 100644 --- a/unittest/force-styles/tests/manybody-pair-gw_zbl.yaml +++ b/unittest/force-styles/tests/manybody-pair-gw_zbl.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair gw/zbl pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(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: gw/zbl diff --git a/unittest/force-styles/tests/manybody-pair-lcbop.yaml b/unittest/force-styles/tests/manybody-pair-lcbop.yaml index c666afd3ae..6e07460668 100644 --- a/unittest/force-styles/tests/manybody-pair-lcbop.yaml +++ b/unittest/force-styles/tests/manybody-pair-lcbop.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair lcbop pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: lcbop diff --git a/unittest/force-styles/tests/manybody-pair-meam_c.yaml b/unittest/force-styles/tests/manybody-pair-meam_c.yaml index 2f5051abad..23593c1cca 100644 --- a/unittest/force-styles/tests/manybody-pair-meam_c.yaml +++ b/unittest/force-styles/tests/manybody-pair-meam_c.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair meam/c pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(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/c diff --git a/unittest/force-styles/tests/manybody-pair-mliap_snap.yaml b/unittest/force-styles/tests/manybody-pair-mliap_snap.yaml index a45d7a8f49..32927b9750 100644 --- a/unittest/force-styles/tests/manybody-pair-mliap_snap.yaml +++ b/unittest/force-styles/tests/manybody-pair-mliap_snap.yaml @@ -7,7 +7,7 @@ prerequisites: ! | pair zbl pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: hybrid/overlay zbl 4.0 4.8 mliap model linear Ta06A.mliap.model descriptor diff --git a/unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml b/unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml index e4719e6eb5..b5e6ca7b36 100644 --- a/unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml +++ b/unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml @@ -7,7 +7,7 @@ prerequisites: ! | pair zbl pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" variable zblz1 index 49 variable zblz2 index 15 post_commands: ! "" diff --git a/unittest/force-styles/tests/manybody-pair-nb3b_harmonic.yaml b/unittest/force-styles/tests/manybody-pair-nb3b_harmonic.yaml index bd33af6f16..c449e733ce 100644 --- a/unittest/force-styles/tests/manybody-pair-nb3b_harmonic.yaml +++ b/unittest/force-styles/tests/manybody-pair-nb3b_harmonic.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair nb3b/harmonic pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" variable units delete variable units index real post_commands: ! | diff --git a/unittest/force-styles/tests/manybody-pair-polymorphic_sw.yaml b/unittest/force-styles/tests/manybody-pair-polymorphic_sw.yaml index 2aee0ed5fb..ba10a03e94 100644 --- a/unittest/force-styles/tests/manybody-pair-polymorphic_sw.yaml +++ b/unittest/force-styles/tests/manybody-pair-polymorphic_sw.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair polymorphic pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | change_box all x final 0 9.8 y final 0 9.8 z final 0 9.8 input_file: in.manybody diff --git a/unittest/force-styles/tests/manybody-pair-polymorphic_tersoff.yaml b/unittest/force-styles/tests/manybody-pair-polymorphic_tersoff.yaml index 2025068084..8f8ed15eeb 100644 --- a/unittest/force-styles/tests/manybody-pair-polymorphic_tersoff.yaml +++ b/unittest/force-styles/tests/manybody-pair-polymorphic_tersoff.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair polymorphic pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | change_box all x final 0 9.9 y final 0 9.9 z final 0 9.9 input_file: in.manybody diff --git a/unittest/force-styles/tests/manybody-pair-rebo.yaml b/unittest/force-styles/tests/manybody-pair-rebo.yaml index 6cc14a8259..94c442cc58 100644 --- a/unittest/force-styles/tests/manybody-pair-rebo.yaml +++ b/unittest/force-styles/tests/manybody-pair-rebo.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair rebo pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.airebo pair_style: rebo diff --git a/unittest/force-styles/tests/manybody-pair-snap.yaml b/unittest/force-styles/tests/manybody-pair-snap.yaml index 2dc2b6a568..e1d466f1f0 100644 --- a/unittest/force-styles/tests/manybody-pair-snap.yaml +++ b/unittest/force-styles/tests/manybody-pair-snap.yaml @@ -7,7 +7,7 @@ prerequisites: ! | pair zbl pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: hybrid/overlay zbl 4.0 4.8 snap diff --git a/unittest/force-styles/tests/manybody-pair-snap_chem.yaml b/unittest/force-styles/tests/manybody-pair-snap_chem.yaml index 8e8c2c8f86..10098a64d9 100644 --- a/unittest/force-styles/tests/manybody-pair-snap_chem.yaml +++ b/unittest/force-styles/tests/manybody-pair-snap_chem.yaml @@ -7,7 +7,7 @@ prerequisites: ! | pair zbl pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(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: hybrid/overlay zbl 4.0 4.2 snap diff --git a/unittest/force-styles/tests/manybody-pair-sw-multi.yaml b/unittest/force-styles/tests/manybody-pair-sw-multi.yaml index 45d912c0c2..5152d63b2a 100644 --- a/unittest/force-styles/tests/manybody-pair-sw-multi.yaml +++ b/unittest/force-styles/tests/manybody-pair-sw-multi.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair sw pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: sw diff --git a/unittest/force-styles/tests/manybody-pair-sw.yaml b/unittest/force-styles/tests/manybody-pair-sw.yaml index 0d18a55a9d..f3744ec031 100644 --- a/unittest/force-styles/tests/manybody-pair-sw.yaml +++ b/unittest/force-styles/tests/manybody-pair-sw.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair sw pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(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: sw diff --git a/unittest/force-styles/tests/manybody-pair-tersoff.yaml b/unittest/force-styles/tests/manybody-pair-tersoff.yaml index b3f2e22f48..c3c6b39fd8 100644 --- a/unittest/force-styles/tests/manybody-pair-tersoff.yaml +++ b/unittest/force-styles/tests/manybody-pair-tersoff.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair tersoff pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: tersoff diff --git a/unittest/force-styles/tests/manybody-pair-tersoff_mod.yaml b/unittest/force-styles/tests/manybody-pair-tersoff_mod.yaml index 6427c8f9fa..5f6655aeb1 100644 --- a/unittest/force-styles/tests/manybody-pair-tersoff_mod.yaml +++ b/unittest/force-styles/tests/manybody-pair-tersoff_mod.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair tersoff/mod pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(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: tersoff/mod diff --git a/unittest/force-styles/tests/manybody-pair-tersoff_mod_c.yaml b/unittest/force-styles/tests/manybody-pair-tersoff_mod_c.yaml index f172c97895..e14866b11c 100644 --- a/unittest/force-styles/tests/manybody-pair-tersoff_mod_c.yaml +++ b/unittest/force-styles/tests/manybody-pair-tersoff_mod_c.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair tersoff/mod/c pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: tersoff/mod/c diff --git a/unittest/force-styles/tests/manybody-pair-tersoff_table.yaml b/unittest/force-styles/tests/manybody-pair-tersoff_table.yaml index 3cb005cf46..36a30ac27b 100644 --- a/unittest/force-styles/tests/manybody-pair-tersoff_table.yaml +++ b/unittest/force-styles/tests/manybody-pair-tersoff_table.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair tersoff/table pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(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: tersoff/table diff --git a/unittest/force-styles/tests/manybody-pair-tersoff_zbl.yaml b/unittest/force-styles/tests/manybody-pair-tersoff_zbl.yaml index d11fed80ca..05808d5520 100644 --- a/unittest/force-styles/tests/manybody-pair-tersoff_zbl.yaml +++ b/unittest/force-styles/tests/manybody-pair-tersoff_zbl.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair tersoff/zbl pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: tersoff/zbl diff --git a/unittest/force-styles/tests/manybody-pair-vashishta.yaml b/unittest/force-styles/tests/manybody-pair-vashishta.yaml index d0f2eb94ad..50baf7d7a0 100644 --- a/unittest/force-styles/tests/manybody-pair-vashishta.yaml +++ b/unittest/force-styles/tests/manybody-pair-vashishta.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair vashishta pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(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: vashishta diff --git a/unittest/force-styles/tests/manybody-pair-vashishta_table.yaml b/unittest/force-styles/tests/manybody-pair-vashishta_table.yaml index b04f710dac..7bf18c0058 100644 --- a/unittest/force-styles/tests/manybody-pair-vashishta_table.yaml +++ b/unittest/force-styles/tests/manybody-pair-vashishta_table.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair vashishta/table pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: vashishta/table 10000 0.2 diff --git a/unittest/force-styles/tests/manybody-pair_edip_multi.yaml b/unittest/force-styles/tests/manybody-pair_edip_multi.yaml index ae1200100b..5aa31dcc9e 100644 --- a/unittest/force-styles/tests/manybody-pair_edip_multi.yaml +++ b/unittest/force-styles/tests/manybody-pair_edip_multi.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair edip/multi pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(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: edip/multi diff --git a/unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml b/unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml index bdb35df831..02bf840ad9 100644 --- a/unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml +++ b/unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml @@ -1,7 +1,7 @@ --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 1 16:17:46 202 -epsilon: 5e-14 +epsilon: 7.5e-14 prerequisites: ! | atom full pair born/coul/dsf diff --git a/unittest/force-styles/tests/mol-pair-buck.yaml b/unittest/force-styles/tests/mol-pair-buck.yaml index 947e2e9755..562ff550a5 100644 --- a/unittest/force-styles/tests/mol-pair-buck.yaml +++ b/unittest/force-styles/tests/mol-pair-buck.yaml @@ -1,7 +1,7 @@ --- lammps_version: 21 Jul 2020 date_generated: Fri Jul 31 12:07:29 202 -epsilon: 5e-14 +epsilon: 7.5e-14 prerequisites: ! | atom full pair buck diff --git a/unittest/force-styles/tests/mol-pair-buck_coul_long.yaml b/unittest/force-styles/tests/mol-pair-buck_coul_long.yaml index f93f53861d..ed7db64343 100644 --- a/unittest/force-styles/tests/mol-pair-buck_coul_long.yaml +++ b/unittest/force-styles/tests/mol-pair-buck_coul_long.yaml @@ -1,7 +1,7 @@ --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 1 08:33:03 202 -epsilon: 5e-14 +epsilon: 5e-13 prerequisites: ! | atom full pair buck/coul/long diff --git a/unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml b/unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml index 8082009c41..30891f3e60 100644 --- a/unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml +++ b/unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml @@ -1,7 +1,7 @@ --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 1 08:36:45 202 -epsilon: 5e-14 +epsilon: 2.5e-13 prerequisites: ! | atom full pair buck/coul/msm diff --git a/unittest/force-styles/tests/mol-pair-coul_streitz_long.yaml b/unittest/force-styles/tests/mol-pair-coul_streitz_long.yaml index f37079d9ad..a0e6bbbe90 100644 --- a/unittest/force-styles/tests/mol-pair-coul_streitz_long.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_streitz_long.yaml @@ -8,7 +8,7 @@ prerequisites: ! | pre_commands: ! | variable units index metal variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | pair_modify mix arithmetic velocity all scale 100.0 diff --git a/unittest/force-styles/tests/mol-pair-coul_streitz_wolf.yaml b/unittest/force-styles/tests/mol-pair-coul_streitz_wolf.yaml index fcb8b91122..68f0a9c0a1 100644 --- a/unittest/force-styles/tests/mol-pair-coul_streitz_wolf.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_streitz_wolf.yaml @@ -8,7 +8,7 @@ prerequisites: ! | pre_commands: ! | variable units index metal variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | pair_modify mix arithmetic velocity all scale 100.0 diff --git a/unittest/force-styles/tests/mol-pair-e3b.yaml b/unittest/force-styles/tests/mol-pair-e3b.yaml index 961cd77784..342db5b02b 100644 --- a/unittest/force-styles/tests/mol-pair-e3b.yaml +++ b/unittest/force-styles/tests/mol-pair-e3b.yaml @@ -8,7 +8,7 @@ prerequisites: ! | pair e3b pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | pair_modify mix arithmetic input_file: in.fourmol diff --git a/unittest/force-styles/tests/mol-pair-lj_cubic.yaml b/unittest/force-styles/tests/mol-pair-lj_cubic.yaml index 3850747330..f7ac67a3a9 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cubic.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cubic.yaml @@ -1,7 +1,7 @@ --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 1 13:39:00 202 -epsilon: 5e-14 +epsilon: 7.5e-14 prerequisites: ! | atom full pair lj/cubic diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_cut.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_cut.yaml index 3c550f4a7d..cccc9ba760 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_cut.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_cut.yaml @@ -7,7 +7,7 @@ prerequisites: ! | pair lj/cut/tip4p/cut pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | pair_modify mix arithmetic input_file: in.fourmol diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml index 7b334554b3..820bef3fc3 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml @@ -8,7 +8,7 @@ prerequisites: ! | kspace pppm/tip4p pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | pair_modify mix arithmetic pair_modify table 0 diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long_soft.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long_soft.yaml index 254b45b510..f9fcfd8a40 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long_soft.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long_soft.yaml @@ -8,7 +8,7 @@ prerequisites: ! | kspace pppm/tip4p pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | pair_modify mix arithmetic pair_modify table 0 diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_table.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_table.yaml index cab2e7c3c1..40a342f24a 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_table.yaml @@ -8,7 +8,7 @@ prerequisites: ! | kspace pppm/tip4p pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | pair_modify mix arithmetic pair_modify table 16 diff --git a/unittest/force-styles/tests/mol-pair-lj_long_tip4p_long.yaml b/unittest/force-styles/tests/mol-pair-lj_long_tip4p_long.yaml index 6e7a91b1d4..b713dbfdd6 100644 --- a/unittest/force-styles/tests/mol-pair-lj_long_tip4p_long.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_long_tip4p_long.yaml @@ -8,7 +8,7 @@ prerequisites: ! | kspace pppm/disp/tip4p pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | pair_modify mix arithmetic pair_modify table 0 diff --git a/unittest/force-styles/tests/mol-pair-lj_table_tip4p_table.yaml b/unittest/force-styles/tests/mol-pair-lj_table_tip4p_table.yaml index 359f98d281..411716eb84 100644 --- a/unittest/force-styles/tests/mol-pair-lj_table_tip4p_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_table_tip4p_table.yaml @@ -8,7 +8,7 @@ prerequisites: ! | kspace pppm/disp/tip4p pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | pair_modify mix arithmetic pair_modify table 16 diff --git a/unittest/force-styles/tests/mol-pair-tip4p_cut.yaml b/unittest/force-styles/tests/mol-pair-tip4p_cut.yaml index 2d9e3c7666..8bf231754b 100644 --- a/unittest/force-styles/tests/mol-pair-tip4p_cut.yaml +++ b/unittest/force-styles/tests/mol-pair-tip4p_cut.yaml @@ -1,13 +1,13 @@ --- lammps_version: 21 Jul 2020 date_generated: Thu Aug 6 16:52:44 202 -epsilon: 1e-14 +epsilon: 7.5e-13 prerequisites: ! | atom full pair tip4p/cut pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | pair_modify mix arithmetic input_file: in.fourmol diff --git a/unittest/force-styles/tests/mol-pair-tip4p_long.yaml b/unittest/force-styles/tests/mol-pair-tip4p_long.yaml index 9d96a981c2..a81c8caab3 100644 --- a/unittest/force-styles/tests/mol-pair-tip4p_long.yaml +++ b/unittest/force-styles/tests/mol-pair-tip4p_long.yaml @@ -7,7 +7,7 @@ prerequisites: ! | pair tip4p/long pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | pair_modify mix arithmetic pair_modify table 0 diff --git a/unittest/force-styles/tests/mol-pair-tip4p_long_soft.yaml b/unittest/force-styles/tests/mol-pair-tip4p_long_soft.yaml index c55d60adf9..156e60afdd 100644 --- a/unittest/force-styles/tests/mol-pair-tip4p_long_soft.yaml +++ b/unittest/force-styles/tests/mol-pair-tip4p_long_soft.yaml @@ -9,7 +9,7 @@ prerequisites: ! | pair lj/cut pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | pair_modify mix arithmetic pair_modify table 0 diff --git a/unittest/force-styles/tests/mol-pair-tip4p_table.yaml b/unittest/force-styles/tests/mol-pair-tip4p_table.yaml index 6dd612151f..83d7d6d289 100644 --- a/unittest/force-styles/tests/mol-pair-tip4p_table.yaml +++ b/unittest/force-styles/tests/mol-pair-tip4p_table.yaml @@ -7,7 +7,7 @@ prerequisites: ! | pair tip4p/long pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | pair_modify mix arithmetic pair_modify table 16 diff --git a/unittest/force-styles/tests/mol-pair-zbl.yaml b/unittest/force-styles/tests/mol-pair-zbl.yaml index 8aca114255..48046b9584 100644 --- a/unittest/force-styles/tests/mol-pair-zbl.yaml +++ b/unittest/force-styles/tests/mol-pair-zbl.yaml @@ -1,7 +1,7 @@ --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 1 14:40:56 202 -epsilon: 1e-12 +epsilon: 2e-12 prerequisites: ! | atom full pair zbl From 5127071da27955a5e529bfaaf0ffaabc23aef142 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Wed, 26 Aug 2020 18:41:32 -0400 Subject: [PATCH 008/731] Fixes segfault due to uninitialized pointers --- src/KSPACE/pair_buck_coul_long.cpp | 12 +++++++++++- 1 file changed, 11 insertions(+), 1 deletion(-) diff --git a/src/KSPACE/pair_buck_coul_long.cpp b/src/KSPACE/pair_buck_coul_long.cpp index a46424baf7..a63047ea9f 100644 --- a/src/KSPACE/pair_buck_coul_long.cpp +++ b/src/KSPACE/pair_buck_coul_long.cpp @@ -43,7 +43,17 @@ PairBuckCoulLong::PairBuckCoulLong(LAMMPS *lmp) : Pair(lmp) { ewaldflag = pppmflag = 1; writedata = 1; - ftable = NULL; + ftable = nullptr; + cut_lj = nullptr; + cut_ljsq = nullptr; + a = nullptr; + rho = nullptr; + c = nullptr; + rhoinv = nullptr; + buck1 = nullptr; + buck2 = nullptr; + offset = nullptr; + cut_respa = nullptr; } /* ---------------------------------------------------------------------- */ From 9b0c07f79781bfd418f01652b3d0be912f64550f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 27 Aug 2020 19:06:29 -0400 Subject: [PATCH 009/731] remove undesired trailing whitespace --- .../force-styles/tests/mol-pair-born.yaml | 28 ++++++++--------- .../tests/mol-pair-born_coul_dsf.yaml | 28 ++++++++--------- .../tests/mol-pair-born_coul_long.yaml | 30 +++++++++---------- .../tests/mol-pair-born_coul_msm.yaml | 30 +++++++++---------- .../tests/mol-pair-born_coul_wolf.yaml | 28 ++++++++--------- .../force-styles/tests/mol-pair-morse.yaml | 30 +++++++++---------- 6 files changed, 87 insertions(+), 87 deletions(-) diff --git a/unittest/force-styles/tests/mol-pair-born.yaml b/unittest/force-styles/tests/mol-pair-born.yaml index ed7b5976b0..2323ddee17 100644 --- a/unittest/force-styles/tests/mol-pair-born.yaml +++ b/unittest/force-styles/tests/mol-pair-born.yaml @@ -10,20 +10,20 @@ post_commands: ! "" input_file: in.fourmol pair_style: born 8.0 pair_coeff: ! | - 1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784 - 1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458 - 1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517 - 1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 - 1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 - 2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923 - 2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955 - 2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124 - 2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489 - 3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979 - 3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 - 3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 - 4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 - 4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 + 1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784 + 1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458 + 1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517 + 1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 + 1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 + 2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923 + 2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955 + 2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124 + 2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489 + 3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979 + 3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 + 3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 + 4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 + 4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 extract: ! | a 2 diff --git a/unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml b/unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml index 02bf840ad9..cd6b6abab0 100644 --- a/unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml +++ b/unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml @@ -10,20 +10,20 @@ post_commands: ! "" input_file: in.fourmol pair_style: born/coul/dsf 0.25 8.0 pair_coeff: ! | - 1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784 - 1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458 - 1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517 - 1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 - 1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 - 2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923 - 2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955 - 2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124 - 2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489 - 3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979 - 3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 - 3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 - 4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 - 4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 + 1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784 + 1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458 + 1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517 + 1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 + 1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 + 2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923 + 2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955 + 2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124 + 2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489 + 3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979 + 3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 + 3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 + 4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 + 4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 extract: ! "" natoms: 29 diff --git a/unittest/force-styles/tests/mol-pair-born_coul_long.yaml b/unittest/force-styles/tests/mol-pair-born_coul_long.yaml index e45f7dc6b7..e35b4417d9 100644 --- a/unittest/force-styles/tests/mol-pair-born_coul_long.yaml +++ b/unittest/force-styles/tests/mol-pair-born_coul_long.yaml @@ -15,21 +15,21 @@ post_commands: ! | input_file: in.fourmol pair_style: born/coul/long 8.0 pair_coeff: ! | - 1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784 - 1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458 - 1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517 - 1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 - 1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 - 2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923 - 2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955 - 2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124 - 2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489 - 3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979 - 3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 - 3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 - 4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 - 4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 - 5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 + 1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784 + 1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458 + 1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517 + 1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 + 1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 + 2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923 + 2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955 + 2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124 + 2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489 + 3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979 + 3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 + 3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 + 4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 + 4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 + 5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 extract: ! | cut_coul 0 natoms: 29 diff --git a/unittest/force-styles/tests/mol-pair-born_coul_msm.yaml b/unittest/force-styles/tests/mol-pair-born_coul_msm.yaml index 779a79dd9f..a06da1edc5 100644 --- a/unittest/force-styles/tests/mol-pair-born_coul_msm.yaml +++ b/unittest/force-styles/tests/mol-pair-born_coul_msm.yaml @@ -16,21 +16,21 @@ post_commands: ! | input_file: in.fourmol pair_style: born/coul/msm 12.0 pair_coeff: ! | - 1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784 - 1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458 - 1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517 - 1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 - 1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 - 2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923 - 2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955 - 2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124 - 2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489 - 3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979 - 3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 - 3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 - 4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 - 4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 - 5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 + 1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784 + 1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458 + 1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517 + 1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 + 1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 + 2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923 + 2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955 + 2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124 + 2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489 + 3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979 + 3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 + 3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 + 4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 + 4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 + 5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 extract: ! | cut_coul 0 natoms: 29 diff --git a/unittest/force-styles/tests/mol-pair-born_coul_wolf.yaml b/unittest/force-styles/tests/mol-pair-born_coul_wolf.yaml index 7d419e2da2..afaf63d7c3 100644 --- a/unittest/force-styles/tests/mol-pair-born_coul_wolf.yaml +++ b/unittest/force-styles/tests/mol-pair-born_coul_wolf.yaml @@ -10,20 +10,20 @@ post_commands: ! "" input_file: in.fourmol pair_style: born/coul/wolf 0.25 8.0 pair_coeff: ! | - 1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784 - 1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458 - 1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517 - 1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 - 1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 - 2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923 - 2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955 - 2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124 - 2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489 - 3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979 - 3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 - 3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 - 4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 - 4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 + 1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784 + 1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458 + 1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517 + 1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 + 1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 + 2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923 + 2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955 + 2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124 + 2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489 + 3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979 + 3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 + 3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 + 4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 + 4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 extract: ! "" natoms: 29 diff --git a/unittest/force-styles/tests/mol-pair-morse.yaml b/unittest/force-styles/tests/mol-pair-morse.yaml index 60e5f8736f..aae3f78199 100644 --- a/unittest/force-styles/tests/mol-pair-morse.yaml +++ b/unittest/force-styles/tests/mol-pair-morse.yaml @@ -10,21 +10,21 @@ post_commands: ! "" input_file: in.fourmol pair_style: morse 8.0 pair_coeff: ! | - 1 1 0.0202798941614106 2.78203488021395 2.725417159299 - 1 2 0.0101167811264648 3.9793050302425 1.90749569018897 - 1 3 0.0202934330695928 2.43948720203264 3.10711749999622 - 1 4 0.0175731334238374 2.48316585521317 3.05258880102438 - 1 5 0.0175731334238374 2.48316585521317 3.05258880102438 - 2 2 0.00503064360487288 6.98433077606902 1.08960295117864 - 2 3 0.0101296013842819 3.31380153807866 2.28919067558352 - 2 4 0.00497405122588691 14.0508902925745 0.544416409093563 - 2 5 0.00877114211614446 3.39491256196178 2.23466262511073 - 3 3 0.0203039874239943 2.17204344301477 3.48881895084762 - 3 4 0.0175825321440736 2.20660439192238 3.43428999287994 - 3 5 0.0175825321440736 2.20660439192238 3.43428999287994 - 4 4 0.0152259201379927 2.24227873774009 3.37976131582396 - 4 5 0.0152259201379927 2.24227873774009 3.37976131582396 - 5 5 0.0152259201379927 2.24227873774009 3.37976131582396 + 1 1 0.0202798941614106 2.78203488021395 2.725417159299 + 1 2 0.0101167811264648 3.9793050302425 1.90749569018897 + 1 3 0.0202934330695928 2.43948720203264 3.10711749999622 + 1 4 0.0175731334238374 2.48316585521317 3.05258880102438 + 1 5 0.0175731334238374 2.48316585521317 3.05258880102438 + 2 2 0.00503064360487288 6.98433077606902 1.08960295117864 + 2 3 0.0101296013842819 3.31380153807866 2.28919067558352 + 2 4 0.00497405122588691 14.0508902925745 0.544416409093563 + 2 5 0.00877114211614446 3.39491256196178 2.23466262511073 + 3 3 0.0203039874239943 2.17204344301477 3.48881895084762 + 3 4 0.0175825321440736 2.20660439192238 3.43428999287994 + 3 5 0.0175825321440736 2.20660439192238 3.43428999287994 + 4 4 0.0152259201379927 2.24227873774009 3.37976131582396 + 4 5 0.0152259201379927 2.24227873774009 3.37976131582396 + 5 5 0.0152259201379927 2.24227873774009 3.37976131582396 extract: ! | d0 2 r0 2 From 8d0d7f4f559e8a62b1ff748a7884622d0597e602 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Mon, 5 Oct 2020 21:53:38 -0400 Subject: [PATCH 010/731] Fix testers after API change --- unittest/force-styles/test_dihedral_style.cpp | 2 +- unittest/force-styles/test_improper_style.cpp | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/unittest/force-styles/test_dihedral_style.cpp b/unittest/force-styles/test_dihedral_style.cpp index f0c4a1974c..82c20afcea 100644 --- a/unittest/force-styles/test_dihedral_style.cpp +++ b/unittest/force-styles/test_dihedral_style.cpp @@ -251,7 +251,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) YamlWriter writer(outfile); // lammps_version - writer.emit("lammps_version", lmp->universe->version); + writer.emit("lammps_version", lmp->version); // date_generated std::time_t now = time(NULL); diff --git a/unittest/force-styles/test_improper_style.cpp b/unittest/force-styles/test_improper_style.cpp index bbc69af791..596187b9a6 100644 --- a/unittest/force-styles/test_improper_style.cpp +++ b/unittest/force-styles/test_improper_style.cpp @@ -251,7 +251,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) YamlWriter writer(outfile); // lammps_version - writer.emit("lammps_version", lmp->universe->version); + writer.emit("lammps_version", lmp->version); // date_generated std::time_t now = time(NULL); From 25420fc03028e8ab7f4ee22e7f69645cdfd027db Mon Sep 17 00:00:00 2001 From: Agilio Padua Date: Fri, 22 Jan 2021 21:39:09 +0100 Subject: [PATCH 011/731] Start update of fep examples and doc --- examples/USER/fep/CH4hyd/fdti01/fdti01.fep | 23 + examples/USER/fep/CH4hyd/fdti01/fdti01.lmp | 22 - examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp | 14 +- examples/USER/fep/CH4hyd/fdti01/log.lammps | 5484 +++++++++-------- tools/fep/README | 4 +- tools/fep/bar.py | 27 +- tools/fep/fdti.py | 11 +- tools/fep/fep.py | 9 +- tools/fep/nti.py | 11 +- 9 files changed, 2961 insertions(+), 2644 deletions(-) create mode 100644 examples/USER/fep/CH4hyd/fdti01/fdti01.fep delete mode 100644 examples/USER/fep/CH4hyd/fdti01/fdti01.lmp diff --git a/examples/USER/fep/CH4hyd/fdti01/fdti01.fep b/examples/USER/fep/CH4hyd/fdti01/fdti01.fep new file mode 100644 index 0000000000..d8ce5b1f23 --- /dev/null +++ b/examples/USER/fep/CH4hyd/fdti01/fdti01.fep @@ -0,0 +1,23 @@ +# Time-averaged data for fix FEP +# TimeStep c_FEP[1] c_FEP[2] +100000 0.000675923 0.998872 +200000 0.00676971 0.988725 +300000 0.012229 0.979748 +400000 0.0195902 0.967815 +500000 0.0264713 0.956934 +600000 0.0311625 0.949904 +700000 0.0149588 0.975649 +800000 0.00933401 0.984811 +900000 0.00651534 0.989335 +1000000 0.00224647 0.996372 +1100000 0.00227072 0.996327 +1200000 -0.000223228 1.00045 +1300000 -0.000553474 1.00099 +1400000 -0.00183338 1.00313 +1500000 -0.00231784 1.00394 +1600000 -0.00338448 1.00572 +1700000 -0.00364256 1.00615 +1800000 -0.00432816 1.0073 +1900000 -0.00528456 1.00891 +2000000 -0.00581585 1.00981 +2100000 -0.00657668 1.0111 diff --git a/examples/USER/fep/CH4hyd/fdti01/fdti01.lmp b/examples/USER/fep/CH4hyd/fdti01/fdti01.lmp deleted file mode 100644 index 2dec639e92..0000000000 --- a/examples/USER/fep/CH4hyd/fdti01/fdti01.lmp +++ /dev/null @@ -1,22 +0,0 @@ -# Time-averaged data for fix FEP -# TimeStep c_FEP[1] c_FEP[2] -100000 0.000289416 0.999521 -200000 0.00590502 0.990163 -300000 0.0115179 0.980934 -400000 0.0216052 0.96457 -500000 0.0222451 0.963797 -600000 0.0200038 0.967603 -700000 0.0152292 0.975176 -800000 0.00896315 0.985384 -900000 0.00585213 0.990434 -1000000 0.00327599 0.99467 -1100000 0.00159845 0.997437 -1200000 0.000171108 0.999804 -1300000 -0.000313183 1.00059 -1400000 -0.00148 1.00254 -1500000 -0.00297976 1.00504 -1600000 -0.00287926 1.00487 -1700000 -0.00430671 1.00727 -1800000 -0.00453729 1.00765 -1900000 -0.00507356 1.00856 -2000000 -0.00586954 1.0099 diff --git a/examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp b/examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp index 27597c7fd7..4936ba67a8 100644 --- a/examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp +++ b/examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp @@ -72,12 +72,24 @@ compute FEP all fep ${TK} & atom charge 1 v_dq1 & atom charge 2 v_dq2 -fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fdti01.lmp +fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fdti01.fep dump TRAJ all custom 20000 dump.lammpstrj id mol type element x y z ix iy iz dump_modify TRAJ element C H O H run 2000000 +unfix ADAPT + +pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 1.0 # C4H Ow +pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # C4H Hw +pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 1.0 # H Ow +pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # H Hw + +set type 1 charge -0.24 +set type 2 charge 0.06 + +run 100000 + # write_restart restart.*.lmp write_data data.*.lmp diff --git a/examples/USER/fep/CH4hyd/fdti01/log.lammps b/examples/USER/fep/CH4hyd/fdti01/log.lammps index 75d0a501da..5b6268c305 100644 --- a/examples/USER/fep/CH4hyd/fdti01/log.lammps +++ b/examples/USER/fep/CH4hyd/fdti01/log.lammps @@ -1,5 +1,5 @@ -LAMMPS (21 Jan 2015) -WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:89) +LAMMPS (24 Dec 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # created by fftool @@ -15,8 +15,9 @@ angle_style harmonic special_bonds lj/coul 0.0 0.0 0.5 read_data data.lmp - orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438) - 2 by 2 by 3 MPI processor grid +Reading data file ... + orthogonal box = (-13.443762 -13.443762 -13.443762) to (13.443762 13.443762 13.443762) + 2 by 2 by 2 MPI processor grid reading atoms ... 1085 atoms scanning bonds ... @@ -27,10 +28,15 @@ read_data data.lmp 724 bonds reading angles ... 366 angles - 4 = max # of 1-2 neighbors - 3 = max # of 1-3 neighbors - 3 = max # of 1-4 neighbors - 4 = max # of special neighbors +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0.5 + special bond factors coul: 0 0 0.5 + 4 = max # of 1-2 neighbors + 3 = max # of 1-3 neighbors + 3 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.009 seconds pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0 pair_modify tail no @@ -52,10 +58,11 @@ variable TK equal 300.0 variable PBAR equal 1.0 fix SHAKE all shake 0.0001 20 0 b 2 a 2 - 0 = # of size 2 clusters - 0 = # of size 3 clusters - 0 = # of size 4 clusters - 360 = # of frozen angles + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 360 = # of frozen angles + find clusters CPU = 0.000 seconds neighbor 2.0 bin @@ -74,166 +81,197 @@ fix TPSTAT all npt temp 300 300 100 iso 1 ${PBAR} 1000 fix TPSTAT all npt temp 300 300 100 iso 1 1 1000 set type 1*2 charge 0.0 +Setting atom values ... 5 settings made for charge run 100000 PPPM initialization ... extracting TIP4P info from pair style - G vector (1/distance) = 0.270215 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.27021504 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0258696 - estimated relative force accuracy = 7.79055e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2352 450 -Memory usage per processor = 8.39864 Mbytes + estimated absolute RMS force accuracy = 0.025869595 + estimated relative force accuracy = 7.7905518e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2744 512 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.25 + ghost atom cutoff = 12.25 + binsize = 6.125, bins = 5 5 5 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, 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) = 10.96 | 10.97 | 10.97 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- TotEng = 548.4916 KinEng = 647.4319 Temp = 300.0000 PotEng = -98.9403 E_bond = 0.0000 E_angle = 0.1685 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -203.1677 -E_coul = 29916.9431 E_long = -29812.8842 Press = 44.8021 +E_coul = 29916.9431 E_long = -29812.8842 Press = 792.6065 Volume = 19438.0383 ----------------- Step 5000 ----- CPU = 23.9973 (sec) ---------------- -TotEng = -3290.3501 KinEng = 612.7706 Temp = 283.9390 -PotEng = -3903.1207 E_bond = 0.2189 E_angle = 0.2470 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4361 -E_coul = 25365.3442 E_long = -30011.3669 Press = 485.0147 -Volume = 10958.1320 ----------------- Step 10000 ----- CPU = 50.6541 (sec) ---------------- -TotEng = -3243.5372 KinEng = 676.8468 Temp = 313.6300 -PotEng = -3920.3840 E_bond = 0.2481 E_angle = 0.3021 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 660.8012 -E_coul = 25431.0864 E_long = -30012.8217 Press = -927.9626 -Volume = 10732.0013 ----------------- Step 15000 ----- CPU = 76.4332 (sec) ---------------- -TotEng = -3324.2510 KinEng = 660.1496 Temp = 305.8930 -PotEng = -3984.4006 E_bond = 0.1790 E_angle = 0.2939 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6521 -E_coul = 25303.9384 E_long = -30013.4640 Press = -711.5562 -Volume = 10954.0528 ----------------- Step 20000 ----- CPU = 102.3833 (sec) ---------------- -TotEng = -3287.4759 KinEng = 648.5495 Temp = 300.5179 -PotEng = -3936.0255 E_bond = 0.1179 E_angle = 0.3104 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.7464 -E_coul = 25399.3589 E_long = -30011.5591 Press = -1476.7580 -Volume = 11293.7648 ----------------- Step 25000 ----- CPU = 127.6678 (sec) ---------------- -TotEng = -3303.9959 KinEng = 657.6510 Temp = 304.7352 -PotEng = -3961.6470 E_bond = 0.0202 E_angle = 0.3219 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5916 -E_coul = 25315.5935 E_long = -30011.1742 Press = 59.4330 -Volume = 10749.8527 ----------------- Step 30000 ----- CPU = 153.2489 (sec) ---------------- -TotEng = -3194.8924 KinEng = 663.9921 Temp = 307.6734 -PotEng = -3858.8845 E_bond = 0.1794 E_angle = 0.3991 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.7484 -E_coul = 25470.4931 E_long = -30011.7045 Press = -977.0234 -Volume = 11371.8606 ----------------- Step 35000 ----- CPU = 178.7390 (sec) ---------------- -TotEng = -3352.7090 KinEng = 615.4706 Temp = 285.1901 -PotEng = -3968.1796 E_bond = 0.1992 E_angle = 0.3972 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0770 -E_coul = 25276.6548 E_long = -30010.5079 Press = 320.6966 -Volume = 11068.5557 ----------------- Step 40000 ----- CPU = 204.3248 (sec) ---------------- -TotEng = -3238.7080 KinEng = 690.5217 Temp = 319.9664 -PotEng = -3929.2297 E_bond = 0.0915 E_angle = 0.4338 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.4546 -E_coul = 25372.5454 E_long = -30009.7550 Press = -72.0930 -Volume = 10756.2352 ----------------- Step 45000 ----- CPU = 230.3334 (sec) ---------------- -TotEng = -3329.6519 KinEng = 627.5715 Temp = 290.7973 -PotEng = -3957.2234 E_bond = 0.0150 E_angle = 0.3852 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9645 -E_coul = 25280.8925 E_long = -30010.4806 Press = 307.3856 -Volume = 11015.6302 ----------------- Step 50000 ----- CPU = 256.4890 (sec) ---------------- -TotEng = -3327.9892 KinEng = 643.9611 Temp = 298.3917 -PotEng = -3971.9503 E_bond = 0.0378 E_angle = 0.2792 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6470 -E_coul = 25313.8820 E_long = -30012.7963 Press = -837.1770 -Volume = 11089.2036 ----------------- Step 55000 ----- CPU = 282.3468 (sec) ---------------- -TotEng = -3250.8492 KinEng = 667.0620 Temp = 309.0960 -PotEng = -3917.9112 E_bond = 0.2651 E_angle = 0.2779 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.9572 -E_coul = 25389.6487 E_long = -30012.0601 Press = -195.6295 -Volume = 10830.3797 ----------------- Step 60000 ----- CPU = 308.1508 (sec) ---------------- -TotEng = -3245.8402 KinEng = 680.7117 Temp = 315.4208 -PotEng = -3926.5519 E_bond = 0.2596 E_angle = 0.3862 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.8773 -E_coul = 25375.0944 E_long = -30011.1694 Press = 64.5767 -Volume = 10668.2354 ----------------- Step 65000 ----- CPU = 333.7004 (sec) ---------------- -TotEng = -3268.1699 KinEng = 661.5739 Temp = 306.5529 -PotEng = -3929.7438 E_bond = 0.0741 E_angle = 0.1994 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.5521 -E_coul = 25323.8679 E_long = -30012.4373 Press = 648.2379 -Volume = 10978.4679 ----------------- Step 70000 ----- CPU = 359.4256 (sec) ---------------- -TotEng = -3293.6486 KinEng = 631.5787 Temp = 292.6541 -PotEng = -3925.2273 E_bond = 0.1878 E_angle = 0.2120 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6162 -E_coul = 25346.2898 E_long = -30012.5330 Press = 259.9685 -Volume = 10820.4855 ----------------- Step 75000 ----- CPU = 385.4701 (sec) ---------------- -TotEng = -3277.9462 KinEng = 642.5270 Temp = 297.7272 -PotEng = -3920.4732 E_bond = 0.1078 E_angle = 0.1897 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.7662 -E_coul = 25376.0819 E_long = -30010.6189 Press = -294.8959 -Volume = 10963.1338 ----------------- Step 80000 ----- CPU = 411.3937 (sec) ---------------- -TotEng = -3254.2838 KinEng = 647.0897 Temp = 299.8414 -PotEng = -3901.3735 E_bond = 0.3845 E_angle = 0.2299 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7318 -E_coul = 25393.4312 E_long = -30011.1509 Press = -177.4958 -Volume = 10961.2929 ----------------- Step 85000 ----- CPU = 437.0063 (sec) ---------------- -TotEng = -3376.4884 KinEng = 619.3461 Temp = 286.9859 -PotEng = -3995.8344 E_bond = 0.1160 E_angle = 0.2383 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.1877 -E_coul = 25238.3058 E_long = -30010.6823 Press = 215.1233 -Volume = 10921.4150 ----------------- Step 90000 ----- CPU = 462.8088 (sec) ---------------- -TotEng = -3274.3612 KinEng = 663.2205 Temp = 307.3159 -PotEng = -3937.5817 E_bond = 0.0643 E_angle = 0.3677 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.5255 -E_coul = 25274.0870 E_long = -30011.6263 Press = 1126.7271 -Volume = 10936.2583 ----------------- Step 95000 ----- CPU = 488.4703 (sec) ---------------- -TotEng = -3316.2830 KinEng = 647.3773 Temp = 299.9747 -PotEng = -3963.6603 E_bond = 0.0782 E_angle = 0.2415 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.9655 -E_coul = 25356.6643 E_long = -30012.6098 Press = -866.6858 -Volume = 10771.0504 ----------------- Step 100000 ----- CPU = 514.7015 (sec) ---------------- -TotEng = -3354.1269 KinEng = 649.2122 Temp = 300.8249 -PotEng = -4003.3391 E_bond = 0.2130 E_angle = 0.4377 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1083 -E_coul = 25253.3589 E_long = -30013.4570 Press = -173.1704 -Volume = 10926.2797 -Loop time of 514.702 on 12 procs (12 MPI x 1 OpenMP) for 100000 steps with 1085 atoms +---------------- Step 5000 ----- CPU = 31.9707 (sec) ---------------- +TotEng = -3314.0645 KinEng = 611.3437 Temp = 283.2778 +PotEng = -3925.4082 E_bond = 0.2221 E_angle = 0.2438 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9792 +E_coul = 25387.0312 E_long = -30013.8845 Press = -671.4789 +Volume = 10856.4008 +---------------- Step 10000 ----- CPU = 77.9371 (sec) ---------------- +TotEng = -3299.2395 KinEng = 633.8438 Temp = 293.7037 +PotEng = -3933.0832 E_bond = 0.2253 E_angle = 0.2946 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.8831 +E_coul = 25396.8336 E_long = -30011.3198 Press = -605.7667 +Volume = 10812.3496 +---------------- Step 15000 ----- CPU = 125.6823 (sec) ---------------- +TotEng = -3321.8779 KinEng = 668.6068 Temp = 309.8118 +PotEng = -3990.4847 E_bond = 0.1794 E_angle = 0.2650 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3592 +E_coul = 25312.2988 E_long = -30012.5870 Press = -845.8402 +Volume = 10963.3229 +---------------- Step 20000 ----- CPU = 172.6840 (sec) ---------------- +TotEng = -3276.0162 KinEng = 649.0767 Temp = 300.7621 +PotEng = -3925.0930 E_bond = 0.0809 E_angle = 0.3192 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.0542 +E_coul = 25313.5195 E_long = -30010.0668 Press = 741.1012 +Volume = 11024.3127 +---------------- Step 25000 ----- CPU = 220.6051 (sec) ---------------- +TotEng = -3364.4797 KinEng = 630.8591 Temp = 292.3207 +PotEng = -3995.3389 E_bond = 0.0179 E_angle = 0.2554 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 822.9592 +E_coul = 25190.1746 E_long = -30008.7460 Press = 996.8808 +Volume = 10905.1553 +---------------- Step 30000 ----- CPU = 272.1181 (sec) ---------------- +TotEng = -3282.6564 KinEng = 640.1877 Temp = 296.6432 +PotEng = -3922.8441 E_bond = 0.1565 E_angle = 0.4107 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.6937 +E_coul = 25383.1795 E_long = -30012.2845 Press = -719.8292 +Volume = 10935.6966 +---------------- Step 35000 ----- CPU = 321.2685 (sec) ---------------- +TotEng = -3265.0452 KinEng = 675.0206 Temp = 312.7837 +PotEng = -3940.0658 E_bond = 0.2165 E_angle = 0.4339 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5706 +E_coul = 25292.2514 E_long = -30012.5381 Press = 1110.3810 +Volume = 10819.5744 +---------------- Step 40000 ----- CPU = 373.1281 (sec) ---------------- +TotEng = -3335.4605 KinEng = 638.3628 Temp = 295.7977 +PotEng = -3973.8234 E_bond = 0.1046 E_angle = 0.2836 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.4357 +E_coul = 25297.4164 E_long = -30009.0637 Press = -347.1075 +Volume = 10945.3628 +---------------- Step 45000 ----- CPU = 425.5668 (sec) ---------------- +TotEng = -3323.2034 KinEng = 652.9694 Temp = 302.5659 +PotEng = -3976.1727 E_bond = 0.0186 E_angle = 0.2332 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.8067 +E_coul = 25264.9041 E_long = -30014.1353 Press = -104.0647 +Volume = 11316.2451 +---------------- Step 50000 ----- CPU = 475.7087 (sec) ---------------- +TotEng = -3252.1742 KinEng = 676.2375 Temp = 313.3476 +PotEng = -3928.4116 E_bond = 0.1586 E_angle = 0.2369 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.7954 +E_coul = 25377.5133 E_long = -30011.1158 Press = -161.0926 +Volume = 10651.9930 +---------------- Step 55000 ----- CPU = 526.3726 (sec) ---------------- +TotEng = -3281.0353 KinEng = 645.9966 Temp = 299.3349 +PotEng = -3927.0318 E_bond = 0.2251 E_angle = 0.2614 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4594 +E_coul = 25372.3610 E_long = -30012.3387 Press = -307.8491 +Volume = 10925.1973 +---------------- Step 60000 ----- CPU = 573.9639 (sec) ---------------- +TotEng = -3316.8027 KinEng = 650.4980 Temp = 301.4207 +PotEng = -3967.3008 E_bond = 0.2844 E_angle = 0.2273 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9941 +E_coul = 25303.4579 E_long = -30010.2645 Press = 102.4601 +Volume = 10708.8364 +---------------- Step 65000 ----- CPU = 625.1029 (sec) ---------------- +TotEng = -3312.9958 KinEng = 638.6340 Temp = 295.9233 +PotEng = -3951.6299 E_bond = 0.0895 E_angle = 0.2863 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6385 +E_coul = 25334.4552 E_long = -30013.0994 Press = -175.0932 +Volume = 10883.3609 +---------------- Step 70000 ----- CPU = 675.9902 (sec) ---------------- +TotEng = -3286.1177 KinEng = 646.9532 Temp = 299.7782 +PotEng = -3933.0709 E_bond = 0.0072 E_angle = 0.3253 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9268 +E_coul = 25325.0302 E_long = -30010.3603 Press = 376.7726 +Volume = 10924.2616 +---------------- Step 75000 ----- CPU = 727.6891 (sec) ---------------- +TotEng = -3238.4684 KinEng = 642.3667 Temp = 297.6529 +PotEng = -3880.8351 E_bond = 0.1428 E_angle = 0.3901 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.0541 +E_coul = 25405.6794 E_long = -30012.1015 Press = 85.1801 +Volume = 11103.8819 +---------------- Step 80000 ----- CPU = 780.4281 (sec) ---------------- +TotEng = -3243.9402 KinEng = 652.3081 Temp = 302.2595 +PotEng = -3896.2484 E_bond = 0.3546 E_angle = 0.2317 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.4977 +E_coul = 25406.3966 E_long = -30012.7289 Press = 35.5079 +Volume = 10752.5196 +---------------- Step 85000 ----- CPU = 826.5621 (sec) ---------------- +TotEng = -3289.4127 KinEng = 643.8689 Temp = 298.3490 +PotEng = -3933.2816 E_bond = 0.1367 E_angle = 0.2293 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.2838 +E_coul = 25388.6242 E_long = -30011.5557 Press = -1058.4184 +Volume = 10960.7127 +---------------- Step 90000 ----- CPU = 875.3382 (sec) ---------------- +TotEng = -3324.1812 KinEng = 622.0895 Temp = 288.2571 +PotEng = -3946.2707 E_bond = 0.0697 E_angle = 0.2856 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.3187 +E_coul = 25373.5653 E_long = -30012.5100 Press = -1015.6234 +Volume = 10822.5973 +---------------- Step 95000 ----- CPU = 926.6108 (sec) ---------------- +TotEng = -3307.3724 KinEng = 626.3355 Temp = 290.2245 +PotEng = -3933.7078 E_bond = 0.0596 E_angle = 0.2514 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.8144 +E_coul = 25323.9751 E_long = -30009.8084 Press = 541.7550 +Volume = 10738.5804 +---------------- Step 100000 ----- CPU = 975.8112 (sec) ---------------- +TotEng = -3269.1133 KinEng = 629.5241 Temp = 291.7021 +PotEng = -3898.6374 E_bond = 0.1581 E_angle = 0.2539 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.5508 +E_coul = 25399.8193 E_long = -30011.4195 Press = -34.0814 +Volume = 10749.1883 +Loop time of 975.811 on 8 procs for 100000 steps with 1085 atoms -Pair time (%) = 343.208 (66.681) -Bond time (%) = 0.0763082 (0.0148257) -Kspce time (%) = 83.1945 (16.1636) -Neigh time (%) = 7.06672 (1.37298) -Comm time (%) = 31.3564 (6.09214) -Outpt time (%) = 0.00136105 (0.000264435) -Other time (%) = 49.798 (9.67511) +Performance: 8.854 ns/day, 2.711 hours/ns, 102.479 timesteps/s +98.0% CPU use with 8 MPI tasks x 1 OpenMP threads -Nlocal: 90.4167 ave 99 max 82 min -Histogram: 1 2 1 2 0 1 0 3 1 1 -Nghost: 3963 ave 4019 max 3876 min -Histogram: 1 0 1 1 1 1 2 1 2 2 -Neighs: 34547.3 ave 39833 max 30346 min -Histogram: 2 2 1 1 1 1 0 2 1 1 +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 642.68 | 693.78 | 734.01 | 118.1 | 71.10 +Bond | 0.087934 | 0.11885 | 0.15808 | 8.2 | 0.01 +Kspace | 151.54 | 191.54 | 242.54 | 224.2 | 19.63 +Neigh | 16.181 | 16.19 | 16.199 | 0.1 | 1.66 +Comm | 25.886 | 26.974 | 30.838 | 29.0 | 2.76 +Output | 0.0011971 | 0.0012718 | 0.0017591 | 0.5 | 0.00 +Modify | 31.429 | 41.685 | 44.52 | 62.2 | 4.27 +Other | | 5.529 | | | 0.57 -Total # of neighbors = 414568 -Ave neighs/atom = 382.09 -Ave special neighs/atom = 2.00922 -Neighbor list builds = 4077 +Nlocal: 135.625 ave 145 max 130 min +Histogram: 1 2 1 0 1 2 0 0 0 1 +Nghost: 4405.50 ave 4448 max 4364 min +Histogram: 2 0 0 0 1 3 0 0 1 1 +Neighs: 1.25000 ave 10 max 0 min +Histogram: 7 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 10 +Ave neighs/atom = 0.0092165899 +Ave special neighs/atom = 2.0092166 +Neighbor list builds = 4085 Dangerous builds = 1 reset_timestep 0 @@ -252,7 +290,7 @@ variable dq2 equal 0.06*v_dlambda compute FEP all fep ${TK} pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 compute FEP all fep 300 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 -fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fdti01.lmp +fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fdti01.fep dump TRAJ all custom 20000 dump.lammpstrj id mol type element x y z ix iy iz dump_modify TRAJ element C H O H @@ -260,2477 +298,2739 @@ dump_modify TRAJ element C H O H run 2000000 PPPM initialization ... extracting TIP4P info from pair style - G vector (1/distance) = 0.285792 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.28622019 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0145065 - estimated relative force accuracy = 4.3686e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2352 450 + estimated absolute RMS force accuracy = 0.014270494 + estimated relative force accuracy = 4.2975168e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2744 512 FEP settings ... temperature = 300.000000 tail no lj/cut/tip4p/long/soft lambda 1-2 3-4 1-1 charge 2-2 charge -Memory usage per processor = 10.176 Mbytes +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.25 + ghost atom cutoff = 12.25 + binsize = 6.125, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +adapt lambda = 0 q1 = -0 q2 = 0 +Per MPI rank memory allocation (min/avg/max) = 12.26 | 12.27 | 12.28 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3354.1355 KinEng = 649.2122 Temp = 300.8249 -PotEng = -4003.3477 E_bond = 0.2130 E_angle = 0.4377 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1083 -E_coul = 26981.9184 E_long = -31742.0251 Press = -175.0626 -Volume = 10926.2797 ----------------- Step 5000 ----- CPU = 26.3791 (sec) ---------------- -TotEng = -3274.4027 KinEng = 668.0055 Temp = 309.5331 -PotEng = -3942.4082 E_bond = 0.2844 E_angle = 0.3012 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.4877 -E_coul = 27004.3765 E_long = -31742.8580 Press = 1618.7730 -Volume = 10775.6010 ----------------- Step 10000 ----- CPU = 52.6430 (sec) ---------------- -TotEng = -3240.8742 KinEng = 672.2114 Temp = 311.4820 -PotEng = -3913.0856 E_bond = 0.1548 E_angle = 0.3503 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.3464 -E_coul = 27151.7319 E_long = -31740.6691 Press = -1264.0627 -Volume = 11085.2597 ----------------- Step 15000 ----- CPU = 78.7762 (sec) ---------------- -TotEng = -3269.0507 KinEng = 661.2487 Temp = 306.4023 -PotEng = -3930.2994 E_bond = 0.0474 E_angle = 0.2318 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.1470 -E_coul = 27109.8761 E_long = -31740.6018 Press = -589.6198 -Volume = 10890.8828 ----------------- Step 20000 ----- CPU = 104.7771 (sec) ---------------- -TotEng = -3222.5717 KinEng = 672.9085 Temp = 311.8050 -PotEng = -3895.4801 E_bond = 0.3174 E_angle = 0.1845 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.2911 -E_coul = 27094.2776 E_long = -31737.5508 Press = 335.1715 -Volume = 10986.8165 ----------------- Step 25000 ----- CPU = 132.3085 (sec) ---------------- -TotEng = -3288.1060 KinEng = 652.3942 Temp = 302.2994 -PotEng = -3940.5002 E_bond = 0.2038 E_angle = 0.2240 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.1389 -E_coul = 27086.3202 E_long = -31739.3871 Press = -435.9870 -Volume = 10964.6520 ----------------- Step 30000 ----- CPU = 160.0457 (sec) ---------------- -TotEng = -3241.7918 KinEng = 698.7373 Temp = 323.7733 -PotEng = -3940.5291 E_bond = 0.2844 E_angle = 0.2886 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.3509 -E_coul = 27107.0925 E_long = -31740.5454 Press = -1013.2339 -Volume = 11097.4919 ----------------- Step 35000 ----- CPU = 187.0387 (sec) ---------------- -TotEng = -3296.7032 KinEng = 666.7379 Temp = 308.9458 -PotEng = -3963.4411 E_bond = 0.0248 E_angle = 0.2104 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.4009 -E_coul = 27057.9453 E_long = -31739.0225 Press = -580.0299 -Volume = 10995.4736 ----------------- Step 40000 ----- CPU = 214.6419 (sec) ---------------- -TotEng = -3348.5316 KinEng = 640.1439 Temp = 296.6229 -PotEng = -3988.6754 E_bond = 0.0715 E_angle = 0.2610 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7186 -E_coul = 27033.1753 E_long = -31738.9018 Press = -845.9824 -Volume = 10946.6787 ----------------- Step 45000 ----- CPU = 242.4794 (sec) ---------------- -TotEng = -3297.8085 KinEng = 642.0119 Temp = 297.4885 -PotEng = -3939.8204 E_bond = 0.1883 E_angle = 0.2044 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.8039 -E_coul = 27071.6818 E_long = -31738.6989 Press = -154.1167 -Volume = 10864.5016 ----------------- Step 50000 ----- CPU = 269.8871 (sec) ---------------- -TotEng = -3332.6602 KinEng = 629.4811 Temp = 291.6821 -PotEng = -3962.1412 E_bond = 0.1391 E_angle = 0.2588 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.1374 -E_coul = 27086.4748 E_long = -31737.1513 Press = -778.4922 -Volume = 10744.6729 ----------------- Step 55000 ----- CPU = 296.9572 (sec) ---------------- -TotEng = -3252.8526 KinEng = 679.1563 Temp = 314.7001 -PotEng = -3932.0089 E_bond = 0.1489 E_angle = 0.3303 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.3756 -E_coul = 27092.8194 E_long = -31740.6832 Press = -335.5218 -Volume = 10983.0605 ----------------- Step 60000 ----- CPU = 324.9859 (sec) ---------------- -TotEng = -3234.9298 KinEng = 650.7508 Temp = 301.5379 -PotEng = -3885.6806 E_bond = 0.0965 E_angle = 0.2378 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.8633 -E_coul = 27147.7618 E_long = -31739.6400 Press = -840.0283 -Volume = 11225.5169 ----------------- Step 65000 ----- CPU = 352.4849 (sec) ---------------- -TotEng = -3311.7666 KinEng = 635.5047 Temp = 294.4733 -PotEng = -3947.2712 E_bond = 0.2729 E_angle = 0.2357 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.7293 -E_coul = 27088.1233 E_long = -31739.6323 Press = -474.4893 -Volume = 10711.6775 ----------------- Step 70000 ----- CPU = 379.7260 (sec) ---------------- -TotEng = -3339.2783 KinEng = 650.3108 Temp = 301.3340 -PotEng = -3989.5891 E_bond = 0.1626 E_angle = 0.1972 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.5463 -E_coul = 26939.3993 E_long = -31740.8945 Press = 1023.0747 -Volume = 10968.1761 ----------------- Step 75000 ----- CPU = 407.2939 (sec) ---------------- -TotEng = -3298.9194 KinEng = 633.4817 Temp = 293.5359 -PotEng = -3932.4011 E_bond = 0.2073 E_angle = 0.2929 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.5025 -E_coul = 27018.3269 E_long = -31740.7308 Press = 1273.4652 -Volume = 10691.1454 ----------------- Step 80000 ----- CPU = 434.5326 (sec) ---------------- -TotEng = -3286.1381 KinEng = 655.9883 Temp = 303.9648 -PotEng = -3942.1265 E_bond = 0.0447 E_angle = 0.2622 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6523 -E_coul = 27067.5956 E_long = -31739.6814 Press = 160.4889 -Volume = 10838.3147 ----------------- Step 85000 ----- CPU = 461.8819 (sec) ---------------- -TotEng = -3329.7933 KinEng = 645.9873 Temp = 299.3306 -PotEng = -3975.7807 E_bond = 0.0484 E_angle = 0.3360 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.6665 -E_coul = 26959.5011 E_long = -31741.3327 Press = 820.0367 -Volume = 10963.8154 ----------------- Step 90000 ----- CPU = 489.2181 (sec) ---------------- -TotEng = -3316.7842 KinEng = 643.2612 Temp = 298.0674 -PotEng = -3960.0454 E_bond = 0.1748 E_angle = 0.4388 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.9728 -E_coul = 27012.9560 E_long = -31739.5877 Press = 637.8442 -Volume = 10930.8451 ----------------- Step 95000 ----- CPU = 516.7583 (sec) ---------------- -TotEng = -3276.4085 KinEng = 726.5019 Temp = 336.6386 -PotEng = -4002.9105 E_bond = 0.2246 E_angle = 0.2361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.1381 -E_coul = 26989.7459 E_long = -31741.2551 Press = -60.5749 -Volume = 10950.1879 +TotEng = -3269.1088 KinEng = 629.5241 Temp = 291.7021 +PotEng = -3898.6330 E_bond = 0.1581 E_angle = 0.2539 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.5508 +E_coul = 27175.4584 E_long = -31787.0541 Press = 153.5492 +Volume = 10749.1883 +---------------- Step 5000 ----- CPU = 45.7726 (sec) ---------------- +TotEng = -3311.1931 KinEng = 644.8315 Temp = 298.7950 +PotEng = -3956.0246 E_bond = 0.2764 E_angle = 0.3242 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.4661 +E_coul = 27072.4198 E_long = -31789.5112 Press = 804.0134 +Volume = 10670.8543 +---------------- Step 10000 ----- CPU = 89.9062 (sec) ---------------- +TotEng = -3290.7907 KinEng = 668.9444 Temp = 309.9682 +PotEng = -3959.7350 E_bond = 0.1450 E_angle = 0.2545 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3002 +E_coul = 27088.1129 E_long = -31784.5476 Press = -361.7264 +Volume = 11020.1628 +---------------- Step 15000 ----- CPU = 134.9978 (sec) ---------------- +TotEng = -3323.4152 KinEng = 639.5807 Temp = 296.3620 +PotEng = -3962.9959 E_bond = 0.1591 E_angle = 0.3144 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.6105 +E_coul = 27079.8390 E_long = -31786.9188 Press = -438.7793 +Volume = 11074.3496 +---------------- Step 20000 ----- CPU = 187.4221 (sec) ---------------- +TotEng = -3256.6696 KinEng = 637.6601 Temp = 295.4720 +PotEng = -3894.3297 E_bond = 0.1232 E_angle = 0.2282 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3132 +E_coul = 27136.7256 E_long = -31786.7198 Press = 1022.5890 +Volume = 10823.1462 +---------------- Step 25000 ----- CPU = 245.0987 (sec) ---------------- +TotEng = -3238.1622 KinEng = 672.5131 Temp = 311.6218 +PotEng = -3910.6753 E_bond = 0.1998 E_angle = 0.3311 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.6647 +E_coul = 27175.2224 E_long = -31789.0932 Press = -543.2640 +Volume = 11104.6881 +---------------- Step 30000 ----- CPU = 299.8409 (sec) ---------------- +TotEng = -3285.7696 KinEng = 659.1446 Temp = 305.4273 +PotEng = -3944.9142 E_bond = 0.2193 E_angle = 0.2361 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.8814 +E_coul = 27115.4514 E_long = -31787.7025 Press = -674.5964 +Volume = 10991.3060 +---------------- Step 35000 ----- CPU = 353.3373 (sec) ---------------- +TotEng = -3281.1523 KinEng = 655.3221 Temp = 303.6560 +PotEng = -3936.4744 E_bond = 0.1252 E_angle = 0.2405 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9816 +E_coul = 27097.9082 E_long = -31785.7299 Press = 444.4941 +Volume = 10833.9320 +---------------- Step 40000 ----- CPU = 404.4781 (sec) ---------------- +TotEng = -3284.6512 KinEng = 636.9466 Temp = 295.1414 +PotEng = -3921.5978 E_bond = 0.2158 E_angle = 0.2468 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6571 +E_coul = 27130.7060 E_long = -31783.4234 Press = -323.7591 +Volume = 11025.2864 +---------------- Step 45000 ----- CPU = 454.1619 (sec) ---------------- +TotEng = -3301.1173 KinEng = 663.5572 Temp = 307.4720 +PotEng = -3964.6745 E_bond = 0.1435 E_angle = 0.2426 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7842 +E_coul = 27062.2682 E_long = -31788.1130 Press = -34.8195 +Volume = 11103.4280 +---------------- Step 50000 ----- CPU = 509.3009 (sec) ---------------- +TotEng = -3286.6214 KinEng = 660.4881 Temp = 306.0498 +PotEng = -3947.1095 E_bond = 0.2733 E_angle = 0.2382 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.5914 +E_coul = 27043.2775 E_long = -31786.4898 Press = 1061.0674 +Volume = 10905.9819 +---------------- Step 55000 ----- CPU = 564.5817 (sec) ---------------- +TotEng = -3287.8107 KinEng = 626.3881 Temp = 290.2489 +PotEng = -3914.1988 E_bond = 0.1321 E_angle = 0.2161 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.2395 +E_coul = 27095.9087 E_long = -31782.6951 Press = 1114.7451 +Volume = 10747.7816 +---------------- Step 60000 ----- CPU = 612.4682 (sec) ---------------- +TotEng = -3268.9305 KinEng = 663.5219 Temp = 307.4556 +PotEng = -3932.4524 E_bond = 0.0387 E_angle = 0.2243 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8278 +E_coul = 27088.2340 E_long = -31787.7772 Press = 736.5773 +Volume = 10960.7407 +---------------- Step 65000 ----- CPU = 660.2323 (sec) ---------------- +TotEng = -3239.3920 KinEng = 628.3413 Temp = 291.1540 +PotEng = -3867.7333 E_bond = 0.2140 E_angle = 0.3218 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.4882 +E_coul = 27159.5616 E_long = -31786.3189 Press = 858.9561 +Volume = 10995.1831 +---------------- Step 70000 ----- CPU = 709.1637 (sec) ---------------- +TotEng = -3245.0908 KinEng = 659.3803 Temp = 305.5365 +PotEng = -3904.4710 E_bond = 0.2191 E_angle = 0.2168 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.4613 +E_coul = 27155.2325 E_long = -31787.6007 Press = -106.5261 +Volume = 11116.8994 +---------------- Step 75000 ----- CPU = 755.9455 (sec) ---------------- +TotEng = -3293.5141 KinEng = 648.2340 Temp = 300.3717 +PotEng = -3941.7481 E_bond = 0.3648 E_angle = 0.2095 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.7454 +E_coul = 27123.6265 E_long = -31784.6943 Press = -437.4736 +Volume = 10942.2560 +---------------- Step 80000 ----- CPU = 804.4914 (sec) ---------------- +TotEng = -3316.7214 KinEng = 631.9480 Temp = 292.8252 +PotEng = -3948.6694 E_bond = 0.0609 E_angle = 0.2456 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.2018 +E_coul = 27165.3947 E_long = -31788.5725 Press = -1740.3063 +Volume = 11133.4331 +---------------- Step 85000 ----- CPU = 860.0639 (sec) ---------------- +TotEng = -3316.5300 KinEng = 641.9316 Temp = 297.4513 +PotEng = -3958.4616 E_bond = 0.1684 E_angle = 0.1970 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1048 +E_coul = 27092.9573 E_long = -31785.8892 Press = -445.3447 +Volume = 11025.6630 +---------------- Step 90000 ----- CPU = 916.6322 (sec) ---------------- +TotEng = -3288.5196 KinEng = 618.8581 Temp = 286.7598 +PotEng = -3907.3778 E_bond = 0.1085 E_angle = 0.2664 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.3980 +E_coul = 27149.2718 E_long = -31785.4225 Press = -76.9663 +Volume = 10942.7719 +---------------- Step 95000 ----- CPU = 973.6050 (sec) ---------------- +TotEng = -3257.4732 KinEng = 668.8912 Temp = 309.9435 +PotEng = -3926.3643 E_bond = 0.1600 E_angle = 0.2873 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.4822 +E_coul = 27163.1894 E_long = -31786.4833 Press = -915.2476 +Volume = 11058.2589 adapt lambda = 0.05 q1 = -0.012 q2 = 0.003 ----------------- Step 100000 ----- CPU = 544.2694 (sec) ---------------- -TotEng = -3232.0647 KinEng = 674.6984 Temp = 312.6345 -PotEng = -3906.7631 E_bond = 0.1183 E_angle = 0.4053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.1289 -E_coul = 27124.2335 E_long = -31740.6491 Press = -418.6039 -Volume = 11077.1292 ----------------- Step 105000 ----- CPU = 570.2307 (sec) ---------------- -TotEng = -3271.0465 KinEng = 685.9773 Temp = 317.8607 -PotEng = -3957.0239 E_bond = 0.1107 E_angle = 0.2906 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.1334 -E_coul = 27058.7135 E_long = -31742.2720 Press = 372.6259 -Volume = 10603.2133 ----------------- Step 110000 ----- CPU = 596.4686 (sec) ---------------- -TotEng = -3257.7451 KinEng = 677.4050 Temp = 313.8886 -PotEng = -3935.1501 E_bond = 0.1187 E_angle = 0.4192 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.6469 -E_coul = 27107.1266 E_long = -31740.4615 Press = -1218.7222 -Volume = 11024.4653 ----------------- Step 115000 ----- CPU = 622.9122 (sec) ---------------- -TotEng = -3288.1356 KinEng = 669.6165 Temp = 310.2797 -PotEng = -3957.7522 E_bond = 0.2138 E_angle = 0.4000 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7579 -E_coul = 27028.1736 E_long = -31741.2975 Press = 235.3398 -Volume = 11010.6784 ----------------- Step 120000 ----- CPU = 649.4067 (sec) ---------------- -TotEng = -3258.9732 KinEng = 660.2068 Temp = 305.9195 -PotEng = -3919.1800 E_bond = 0.1062 E_angle = 0.3601 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.5112 -E_coul = 27074.3584 E_long = -31737.5159 Press = 480.5022 -Volume = 10889.5093 ----------------- Step 125000 ----- CPU = 677.3623 (sec) ---------------- -TotEng = -3262.3583 KinEng = 630.4687 Temp = 292.1397 -PotEng = -3892.8270 E_bond = 0.0608 E_angle = 0.3174 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.5858 -E_coul = 27117.0328 E_long = -31740.8239 Press = 510.3724 -Volume = 10733.5975 ----------------- Step 130000 ----- CPU = 704.9231 (sec) ---------------- -TotEng = -3340.3648 KinEng = 676.5854 Temp = 313.5088 -PotEng = -4016.9501 E_bond = 0.1012 E_angle = 0.4369 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.9238 -E_coul = 26984.2239 E_long = -31738.6359 Press = -208.1264 -Volume = 10713.1285 ----------------- Step 135000 ----- CPU = 732.3628 (sec) ---------------- -TotEng = -3278.1990 KinEng = 658.0909 Temp = 304.9391 -PotEng = -3936.2899 E_bond = 0.0994 E_angle = 0.2636 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9063 -E_coul = 27064.0632 E_long = -31740.6224 Press = 355.0999 -Volume = 10827.9290 ----------------- Step 140000 ----- CPU = 760.3243 (sec) ---------------- -TotEng = -3327.5736 KinEng = 614.6640 Temp = 284.8163 -PotEng = -3942.2376 E_bond = 0.2048 E_angle = 0.2663 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.5283 -E_coul = 27070.5603 E_long = -31738.7974 Press = -143.3064 -Volume = 10945.5970 ----------------- Step 145000 ----- CPU = 787.8201 (sec) ---------------- -TotEng = -3316.3154 KinEng = 641.7423 Temp = 297.3636 -PotEng = -3958.0577 E_bond = 0.1033 E_angle = 0.2776 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.6203 -E_coul = 27022.1930 E_long = -31741.2518 Press = 660.9285 -Volume = 10793.1705 ----------------- Step 150000 ----- CPU = 815.4156 (sec) ---------------- -TotEng = -3221.0827 KinEng = 669.6278 Temp = 310.2849 -PotEng = -3890.7105 E_bond = 0.1552 E_angle = 0.3669 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0006 -E_coul = 27120.4012 E_long = -31738.6344 Press = 506.9948 -Volume = 10748.6804 ----------------- Step 155000 ----- CPU = 843.5272 (sec) ---------------- -TotEng = -3269.2863 KinEng = 643.3179 Temp = 298.0937 -PotEng = -3912.6042 E_bond = 0.0647 E_angle = 0.2916 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.6693 -E_coul = 27120.2866 E_long = -31740.9163 Press = -521.4009 -Volume = 11035.0934 ----------------- Step 160000 ----- CPU = 871.1079 (sec) ---------------- -TotEng = -3350.5393 KinEng = 619.7820 Temp = 287.1879 -PotEng = -3970.3213 E_bond = 0.2014 E_angle = 0.3665 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.1771 -E_coul = 26978.7248 E_long = -31740.7910 Press = 810.1786 -Volume = 10914.7769 ----------------- Step 165000 ----- CPU = 898.7544 (sec) ---------------- -TotEng = -3291.1925 KinEng = 646.3535 Temp = 299.5003 -PotEng = -3937.5459 E_bond = 0.0992 E_angle = 0.3285 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.4870 -E_coul = 27076.9629 E_long = -31739.4234 Press = -274.0108 -Volume = 11033.3167 ----------------- Step 170000 ----- CPU = 926.9214 (sec) ---------------- -TotEng = -3288.5245 KinEng = 661.6218 Temp = 306.5752 -PotEng = -3950.1463 E_bond = 0.1839 E_angle = 0.2734 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.8217 -E_coul = 27073.8429 E_long = -31739.2683 Press = -738.2523 -Volume = 11062.8618 ----------------- Step 175000 ----- CPU = 954.2292 (sec) ---------------- -TotEng = -3259.9029 KinEng = 650.7282 Temp = 301.5274 -PotEng = -3910.6310 E_bond = 0.0261 E_angle = 0.2969 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.0810 -E_coul = 27126.6395 E_long = -31741.6745 Press = -527.1596 -Volume = 10917.9530 ----------------- Step 180000 ----- CPU = 981.8102 (sec) ---------------- -TotEng = -3271.5032 KinEng = 651.0992 Temp = 301.6993 -PotEng = -3922.6024 E_bond = 0.0868 E_angle = 0.4716 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7380 -E_coul = 27059.0693 E_long = -31737.9680 Press = 710.2359 -Volume = 10897.7368 ----------------- Step 185000 ----- CPU = 1009.3501 (sec) ---------------- -TotEng = -3291.5730 KinEng = 657.0854 Temp = 304.4731 -PotEng = -3948.6583 E_bond = 0.1198 E_angle = 0.3491 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.9531 -E_coul = 27038.2201 E_long = -31741.3005 Press = 316.7792 -Volume = 10924.0849 ----------------- Step 190000 ----- CPU = 1036.4516 (sec) ---------------- -TotEng = -3295.0438 KinEng = 686.9260 Temp = 318.3003 -PotEng = -3981.9697 E_bond = 0.0848 E_angle = 0.4055 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.0901 -E_coul = 27005.7735 E_long = -31742.3237 Press = 227.2155 -Volume = 10982.8467 ----------------- Step 195000 ----- CPU = 1064.0185 (sec) ---------------- -TotEng = -3358.0564 KinEng = 657.4345 Temp = 304.6349 -PotEng = -4015.4909 E_bond = 0.1803 E_angle = 0.4141 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4799 -E_coul = 26946.2251 E_long = -31744.7903 Press = 470.8228 -Volume = 10725.2612 +---------------- Step 100000 ----- CPU = 1028.3128 (sec) ---------------- +TotEng = -3332.0069 KinEng = 629.4685 Temp = 291.6763 +PotEng = -3961.4754 E_bond = 0.2137 E_angle = 0.2890 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.0400 +E_coul = 27143.4296 E_long = -31787.4477 Press = -1725.2981 +Volume = 11323.7193 +---------------- Step 105000 ----- CPU = 1079.6945 (sec) ---------------- +TotEng = -3197.1497 KinEng = 667.4324 Temp = 309.2676 +PotEng = -3864.5822 E_bond = 0.1213 E_angle = 0.2374 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.2652 +E_coul = 27225.9318 E_long = -31784.1378 Press = -219.6181 +Volume = 10925.8629 +---------------- Step 110000 ----- CPU = 1131.1030 (sec) ---------------- +TotEng = -3349.9293 KinEng = 643.8977 Temp = 298.3624 +PotEng = -3993.8271 E_bond = 0.1509 E_angle = 0.3383 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3228 +E_coul = 27039.6075 E_long = -31788.2465 Press = 11.9189 +Volume = 10867.9023 +---------------- Step 115000 ----- CPU = 1182.6828 (sec) ---------------- +TotEng = -3317.5082 KinEng = 654.4623 Temp = 303.2577 +PotEng = -3971.9705 E_bond = 0.1603 E_angle = 0.2169 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.7166 +E_coul = 27026.9256 E_long = -31788.9898 Press = 368.1944 +Volume = 11196.1520 +---------------- Step 120000 ----- CPU = 1232.8382 (sec) ---------------- +TotEng = -3251.4023 KinEng = 664.3922 Temp = 307.8589 +PotEng = -3915.7945 E_bond = 0.1258 E_angle = 0.3686 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.8275 +E_coul = 27144.8854 E_long = -31786.0018 Press = -127.0011 +Volume = 11059.5827 +---------------- Step 125000 ----- CPU = 1287.8948 (sec) ---------------- +TotEng = -3318.0351 KinEng = 627.9325 Temp = 290.9646 +PotEng = -3945.9677 E_bond = 0.1347 E_angle = 0.3699 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.9501 +E_coul = 27152.9380 E_long = -31788.3604 Press = -1186.8081 +Volume = 11034.5262 +---------------- Step 130000 ----- CPU = 1342.8383 (sec) ---------------- +TotEng = -3250.2250 KinEng = 667.7822 Temp = 309.4297 +PotEng = -3918.0072 E_bond = 0.2314 E_angle = 0.2713 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3692 +E_coul = 27143.3063 E_long = -31784.1855 Press = -300.8016 +Volume = 11178.0315 +---------------- Step 135000 ----- CPU = 1398.9047 (sec) ---------------- +TotEng = -3263.6712 KinEng = 647.7476 Temp = 300.1463 +PotEng = -3911.4188 E_bond = 0.1018 E_angle = 0.3065 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.7727 +E_coul = 27188.2701 E_long = -31785.8699 Press = -907.8001 +Volume = 11034.7107 +---------------- Step 140000 ----- CPU = 1454.4272 (sec) ---------------- +TotEng = -3302.9281 KinEng = 666.4688 Temp = 308.8211 +PotEng = -3969.3969 E_bond = 0.1445 E_angle = 0.4720 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5814 +E_coul = 27074.8679 E_long = -31785.4627 Press = -484.5843 +Volume = 10968.1473 +---------------- Step 145000 ----- CPU = 1509.6822 (sec) ---------------- +TotEng = -3377.2108 KinEng = 612.1676 Temp = 283.6596 +PotEng = -3989.3784 E_bond = 0.1109 E_angle = 0.5086 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8224 +E_coul = 27053.8046 E_long = -31787.6248 Press = -302.3320 +Volume = 10873.1152 +---------------- Step 150000 ----- CPU = 1561.4837 (sec) ---------------- +TotEng = -3336.4059 KinEng = 612.2799 Temp = 283.7116 +PotEng = -3948.6858 E_bond = 0.1487 E_angle = 0.3181 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8782 +E_coul = 27110.8880 E_long = -31787.9189 Press = -343.8422 +Volume = 10905.2056 +---------------- Step 155000 ----- CPU = 1616.4909 (sec) ---------------- +TotEng = -3335.0450 KinEng = 659.6796 Temp = 305.6752 +PotEng = -3994.7246 E_bond = 0.1291 E_angle = 0.3016 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.5093 +E_coul = 26982.3446 E_long = -31787.0091 Press = 1316.6232 +Volume = 10724.6972 +---------------- Step 160000 ----- CPU = 1673.5537 (sec) ---------------- +TotEng = -3269.3194 KinEng = 631.3717 Temp = 292.5582 +PotEng = -3900.6911 E_bond = 0.0735 E_angle = 0.3417 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.6414 +E_coul = 27174.4332 E_long = -31787.1810 Press = -616.9903 +Volume = 11203.6664 +---------------- Step 165000 ----- CPU = 1729.3290 (sec) ---------------- +TotEng = -3324.9295 KinEng = 611.0613 Temp = 283.1469 +PotEng = -3935.9907 E_bond = 0.0719 E_angle = 0.4502 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3153 +E_coul = 27105.3052 E_long = -31786.1334 Press = 144.7806 +Volume = 11078.4581 +---------------- Step 170000 ----- CPU = 1775.7810 (sec) ---------------- +TotEng = -3257.6192 KinEng = 638.5346 Temp = 295.8773 +PotEng = -3896.1538 E_bond = 0.1240 E_angle = 0.3424 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.2031 +E_coul = 27184.7002 E_long = -31787.5236 Press = -247.1184 +Volume = 10945.0476 +---------------- Step 175000 ----- CPU = 1825.3862 (sec) ---------------- +TotEng = -3284.3963 KinEng = 664.7227 Temp = 308.0120 +PotEng = -3949.1189 E_bond = 0.1145 E_angle = 0.4642 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3383 +E_coul = 27096.3309 E_long = -31788.3670 Press = 315.6197 +Volume = 10868.1092 +---------------- Step 180000 ----- CPU = 1878.9262 (sec) ---------------- +TotEng = -3357.3858 KinEng = 618.5505 Temp = 286.6172 +PotEng = -3975.9363 E_bond = 0.0916 E_angle = 0.4066 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4365 +E_coul = 27067.3271 E_long = -31787.1982 Press = -254.1731 +Volume = 10866.8427 +---------------- Step 185000 ----- CPU = 1934.5393 (sec) ---------------- +TotEng = -3311.1597 KinEng = 652.5528 Temp = 302.3729 +PotEng = -3963.7126 E_bond = 0.0329 E_angle = 0.5279 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.2154 +E_coul = 27125.5347 E_long = -31788.0234 Press = -782.5608 +Volume = 10804.8067 +---------------- Step 190000 ----- CPU = 1990.3626 (sec) ---------------- +TotEng = -3344.1286 KinEng = 619.4900 Temp = 287.0525 +PotEng = -3963.6186 E_bond = 0.1329 E_angle = 0.3022 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.4556 +E_coul = 27056.3374 E_long = -31787.8468 Press = 435.0919 +Volume = 10943.8237 +---------------- Step 195000 ----- CPU = 2044.9152 (sec) ---------------- +TotEng = -3227.0095 KinEng = 655.8459 Temp = 303.8988 +PotEng = -3882.8554 E_bond = 0.2526 E_angle = 0.2322 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.4469 +E_coul = 27227.4274 E_long = -31786.2145 Press = -771.3441 +Volume = 10998.1299 adapt lambda = 0.1 q1 = -0.024 q2 = 0.006 ----------------- Step 200000 ----- CPU = 1091.7280 (sec) ---------------- -TotEng = -3259.8078 KinEng = 671.1486 Temp = 310.9896 -PotEng = -3930.9563 E_bond = 0.1388 E_angle = 0.2966 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2348 -E_coul = 27050.5360 E_long = -31741.1626 Press = 469.5988 -Volume = 10872.4819 ----------------- Step 205000 ----- CPU = 1117.3343 (sec) ---------------- -TotEng = -3243.1723 KinEng = 638.3577 Temp = 295.7953 -PotEng = -3881.5300 E_bond = 0.2700 E_angle = 0.2726 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6232 -E_coul = 27113.7001 E_long = -31736.3959 Press = 794.9127 -Volume = 11008.1431 ----------------- Step 210000 ----- CPU = 1143.9131 (sec) ---------------- -TotEng = -3329.5946 KinEng = 633.3521 Temp = 293.4758 -PotEng = -3962.9466 E_bond = 0.0481 E_angle = 0.3438 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.4640 -E_coul = 27032.2782 E_long = -31740.0807 Press = 4.2988 -Volume = 10739.8364 ----------------- Step 215000 ----- CPU = 1169.9844 (sec) ---------------- -TotEng = -3337.1625 KinEng = 607.2867 Temp = 281.3979 -PotEng = -3944.4492 E_bond = 0.1903 E_angle = 0.3128 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.8473 -E_coul = 27055.8530 E_long = -31738.6525 Press = -394.6548 -Volume = 10993.8313 ----------------- Step 220000 ----- CPU = 1196.2819 (sec) ---------------- -TotEng = -3209.5853 KinEng = 682.3633 Temp = 316.1861 -PotEng = -3891.9486 E_bond = 0.2832 E_angle = 0.3205 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9607 -E_coul = 27123.2097 E_long = -31739.7228 Press = -22.2628 -Volume = 11102.3507 ----------------- Step 225000 ----- CPU = 1224.5388 (sec) ---------------- -TotEng = -3322.7594 KinEng = 625.1802 Temp = 289.6892 -PotEng = -3947.9396 E_bond = 0.1025 E_angle = 0.2564 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.5009 -E_coul = 27082.2636 E_long = -31740.0630 Press = -765.9517 -Volume = 10884.0273 ----------------- Step 230000 ----- CPU = 1252.4078 (sec) ---------------- -TotEng = -3322.9409 KinEng = 639.7420 Temp = 296.4367 -PotEng = -3962.6829 E_bond = 0.0452 E_angle = 0.2021 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.1518 -E_coul = 27032.2382 E_long = -31740.3202 Press = 163.1334 -Volume = 10798.7402 ----------------- Step 235000 ----- CPU = 1279.5479 (sec) ---------------- -TotEng = -3321.0249 KinEng = 625.8561 Temp = 290.0024 -PotEng = -3946.8810 E_bond = 0.1427 E_angle = 0.3780 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.2083 -E_coul = 26984.0555 E_long = -31739.6656 Press = 1818.7719 -Volume = 10666.8589 ----------------- Step 240000 ----- CPU = 1306.9785 (sec) ---------------- -TotEng = -3265.7813 KinEng = 668.0412 Temp = 309.5497 -PotEng = -3933.8225 E_bond = 0.0348 E_angle = 0.2148 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.0224 -E_coul = 27107.0247 E_long = -31739.1192 Press = -848.6245 -Volume = 11094.4949 ----------------- Step 245000 ----- CPU = 1333.9870 (sec) ---------------- -TotEng = -3282.6345 KinEng = 670.7078 Temp = 310.7853 -PotEng = -3953.3423 E_bond = 0.1940 E_angle = 0.2369 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1046 -E_coul = 27044.8698 E_long = -31740.7475 Press = -317.3824 -Volume = 11326.6787 ----------------- Step 250000 ----- CPU = 1360.9628 (sec) ---------------- -TotEng = -3316.1093 KinEng = 657.5416 Temp = 304.6845 -PotEng = -3973.6509 E_bond = 0.2556 E_angle = 0.3935 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.7909 -E_coul = 26968.5269 E_long = -31740.6179 Press = 802.2799 -Volume = 10957.9765 ----------------- Step 255000 ----- CPU = 1388.6379 (sec) ---------------- -TotEng = -3281.7676 KinEng = 650.1381 Temp = 301.2540 -PotEng = -3931.9057 E_bond = 0.0493 E_angle = 0.3249 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8295 -E_coul = 27083.0156 E_long = -31737.1250 Press = -214.8820 -Volume = 10835.9841 ----------------- Step 260000 ----- CPU = 1416.0983 (sec) ---------------- -TotEng = -3365.1211 KinEng = 645.3931 Temp = 299.0552 -PotEng = -4010.5142 E_bond = 0.1040 E_angle = 0.2522 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.4379 -E_coul = 26956.4772 E_long = -31741.7854 Press = 480.1212 -Volume = 10793.0260 ----------------- Step 265000 ----- CPU = 1443.3589 (sec) ---------------- -TotEng = -3309.8989 KinEng = 642.7390 Temp = 297.8254 -PotEng = -3952.6379 E_bond = 0.0508 E_angle = 0.3651 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.9661 -E_coul = 27019.8943 E_long = -31740.9143 Press = 528.2783 -Volume = 10919.3245 ----------------- Step 270000 ----- CPU = 1471.0929 (sec) ---------------- -TotEng = -3319.9717 KinEng = 642.9644 Temp = 297.9299 -PotEng = -3962.9361 E_bond = 0.1407 E_angle = 0.3790 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.5787 -E_coul = 27057.7499 E_long = -31742.7843 Press = -273.3351 -Volume = 10706.3206 ----------------- Step 275000 ----- CPU = 1498.3800 (sec) ---------------- -TotEng = -3285.7709 KinEng = 643.6188 Temp = 298.2331 -PotEng = -3929.3897 E_bond = 0.1521 E_angle = 0.1905 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.9129 -E_coul = 27085.2585 E_long = -31737.9037 Press = -384.4737 -Volume = 11115.2541 ----------------- Step 280000 ----- CPU = 1527.3275 (sec) ---------------- -TotEng = -3320.9437 KinEng = 630.9156 Temp = 292.3468 -PotEng = -3951.8593 E_bond = 0.1274 E_angle = 0.2147 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.8672 -E_coul = 27074.7043 E_long = -31741.7729 Press = -586.5015 -Volume = 10992.3849 ----------------- Step 285000 ----- CPU = 1555.5288 (sec) ---------------- -TotEng = -3350.4514 KinEng = 628.4556 Temp = 291.2069 -PotEng = -3978.9070 E_bond = 0.2041 E_angle = 0.3220 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3939 -E_coul = 27020.0731 E_long = -31739.9001 Press = -184.4614 -Volume = 10849.9147 ----------------- Step 290000 ----- CPU = 1583.0711 (sec) ---------------- -TotEng = -3324.7675 KinEng = 641.7161 Temp = 297.3515 -PotEng = -3966.4837 E_bond = 0.1008 E_angle = 0.4234 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.6110 -E_coul = 27063.5042 E_long = -31742.1230 Press = -592.8497 -Volume = 10842.4372 ----------------- Step 295000 ----- CPU = 1610.4535 (sec) ---------------- -TotEng = -3343.6718 KinEng = 636.2258 Temp = 294.8074 -PotEng = -3979.8976 E_bond = 0.0771 E_angle = 0.2271 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3694 -E_coul = 27024.4263 E_long = -31739.9975 Press = -406.2132 -Volume = 10974.6736 +---------------- Step 200000 ----- CPU = 2100.6049 (sec) ---------------- +TotEng = -3293.9649 KinEng = 661.7767 Temp = 306.6469 +PotEng = -3955.7416 E_bond = 0.1846 E_angle = 0.3769 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.9871 +E_coul = 27148.1121 E_long = -31786.4024 Press = -987.9756 +Volume = 10898.2942 +---------------- Step 205000 ----- CPU = 2152.3835 (sec) ---------------- +TotEng = -3278.5795 KinEng = 658.8195 Temp = 305.2766 +PotEng = -3937.3990 E_bond = 0.0656 E_angle = 0.3437 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8504 +E_coul = 27089.7601 E_long = -31787.4188 Press = 856.5469 +Volume = 10770.6767 +---------------- Step 210000 ----- CPU = 2204.4480 (sec) ---------------- +TotEng = -3287.7191 KinEng = 642.0682 Temp = 297.5146 +PotEng = -3929.7874 E_bond = 0.2284 E_angle = 0.3974 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.1790 +E_coul = 27085.4228 E_long = -31788.0150 Press = 672.0378 +Volume = 10973.4025 +---------------- Step 215000 ----- CPU = 2255.0855 (sec) ---------------- +TotEng = -3298.0412 KinEng = 671.6057 Temp = 311.2014 +PotEng = -3969.6469 E_bond = 0.1229 E_angle = 0.2084 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3569 +E_coul = 27097.7752 E_long = -31790.1103 Press = -533.2269 +Volume = 10977.1567 +---------------- Step 220000 ----- CPU = 2306.0882 (sec) ---------------- +TotEng = -3285.1191 KinEng = 664.5622 Temp = 307.9376 +PotEng = -3949.6812 E_bond = 0.0943 E_angle = 0.3765 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2111 +E_coul = 27065.1937 E_long = -31788.5568 Press = 409.3673 +Volume = 11077.8862 +---------------- Step 225000 ----- CPU = 2360.7351 (sec) ---------------- +TotEng = -3320.4321 KinEng = 654.9474 Temp = 303.4824 +PotEng = -3975.3795 E_bond = 0.2908 E_angle = 0.3985 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1011 +E_coul = 27061.2125 E_long = -31786.3824 Press = -226.6177 +Volume = 10925.5319 +---------------- Step 230000 ----- CPU = 2415.2328 (sec) ---------------- +TotEng = -3293.5693 KinEng = 621.8614 Temp = 288.1514 +PotEng = -3915.4307 E_bond = 0.2306 E_angle = 0.4108 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9077 +E_coul = 27136.9462 E_long = -31787.9260 Press = 239.6075 +Volume = 10942.2908 +---------------- Step 235000 ----- CPU = 2471.0247 (sec) ---------------- +TotEng = -3310.9096 KinEng = 653.8833 Temp = 302.9894 +PotEng = -3964.7929 E_bond = 0.0503 E_angle = 0.4233 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.2305 +E_coul = 27128.8616 E_long = -31786.3585 Press = -1189.1357 +Volume = 11049.1453 +---------------- Step 240000 ----- CPU = 2525.4573 (sec) ---------------- +TotEng = -3261.6880 KinEng = 623.7421 Temp = 289.0229 +PotEng = -3885.4301 E_bond = 0.2906 E_angle = 0.2601 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.7703 +E_coul = 27198.9125 E_long = -31789.6636 Press = -324.5413 +Volume = 10984.9337 +---------------- Step 245000 ----- CPU = 2580.4983 (sec) ---------------- +TotEng = -3313.1073 KinEng = 652.8379 Temp = 302.5049 +PotEng = -3965.9451 E_bond = 0.2225 E_angle = 0.2517 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.9677 +E_coul = 27068.4085 E_long = -31789.7956 Press = 40.0443 +Volume = 10943.6577 +---------------- Step 250000 ----- CPU = 2635.8948 (sec) ---------------- +TotEng = -3298.3930 KinEng = 641.8840 Temp = 297.4293 +PotEng = -3940.2770 E_bond = 0.2166 E_angle = 0.4466 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.4978 +E_coul = 27071.3394 E_long = -31787.7774 Press = 950.2180 +Volume = 10843.9917 +---------------- Step 255000 ----- CPU = 2691.8940 (sec) ---------------- +TotEng = -3228.4629 KinEng = 662.2552 Temp = 306.8686 +PotEng = -3890.7181 E_bond = 0.0536 E_angle = 0.3964 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.2179 +E_coul = 27204.1738 E_long = -31784.5599 Press = -155.4188 +Volume = 10767.7789 +---------------- Step 260000 ----- CPU = 2748.0259 (sec) ---------------- +TotEng = -3273.2818 KinEng = 678.2893 Temp = 314.2983 +PotEng = -3951.5711 E_bond = 0.1372 E_angle = 0.5335 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0341 +E_coul = 27089.9291 E_long = -31786.2050 Press = -163.7115 +Volume = 11054.3120 +---------------- Step 265000 ----- CPU = 2803.6933 (sec) ---------------- +TotEng = -3368.5845 KinEng = 597.8951 Temp = 277.0462 +PotEng = -3966.4797 E_bond = 0.1723 E_angle = 0.2869 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.9709 +E_coul = 27012.3249 E_long = -31787.2346 Press = 806.9489 +Volume = 10939.2628 +---------------- Step 270000 ----- CPU = 2859.7736 (sec) ---------------- +TotEng = -3293.9172 KinEng = 672.0703 Temp = 311.4167 +PotEng = -3965.9875 E_bond = 0.1174 E_angle = 0.4745 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.1109 +E_coul = 27059.4374 E_long = -31787.1278 Press = -90.0438 +Volume = 11121.5998 +---------------- Step 275000 ----- CPU = 2916.3809 (sec) ---------------- +TotEng = -3244.9924 KinEng = 651.3885 Temp = 301.8333 +PotEng = -3896.3808 E_bond = 0.1627 E_angle = 0.4489 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.0749 +E_coul = 27147.0446 E_long = -31786.1119 Press = 166.7810 +Volume = 11100.0277 +---------------- Step 280000 ----- CPU = 2973.3612 (sec) ---------------- +TotEng = -3241.4097 KinEng = 671.4902 Temp = 311.1478 +PotEng = -3912.8999 E_bond = 0.1203 E_angle = 0.5654 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.9846 +E_coul = 27177.6589 E_long = -31786.2292 Press = -882.1630 +Volume = 11186.6783 +---------------- Step 285000 ----- CPU = 3029.6261 (sec) ---------------- +TotEng = -3314.5510 KinEng = 659.6064 Temp = 305.6413 +PotEng = -3974.1574 E_bond = 0.1511 E_angle = 0.3198 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3815 +E_coul = 27090.7327 E_long = -31787.7426 Press = -402.7173 +Volume = 10909.9835 +---------------- Step 290000 ----- CPU = 3085.8990 (sec) ---------------- +TotEng = -3263.2929 KinEng = 650.9084 Temp = 301.6109 +PotEng = -3914.2013 E_bond = 0.0599 E_angle = 0.3040 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7182 +E_coul = 27127.4976 E_long = -31787.7810 Press = 424.0390 +Volume = 10908.0951 +---------------- Step 295000 ----- CPU = 3142.2247 (sec) ---------------- +TotEng = -3321.0604 KinEng = 617.4654 Temp = 286.1144 +PotEng = -3938.5258 E_bond = 0.1016 E_angle = 0.5806 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2761 +E_coul = 27159.3959 E_long = -31788.8800 Press = -1226.3434 +Volume = 11145.3386 adapt lambda = 0.15 q1 = -0.036 q2 = 0.009 ----------------- Step 300000 ----- CPU = 1638.3840 (sec) ---------------- -TotEng = -3346.4172 KinEng = 604.2284 Temp = 279.9808 -PotEng = -3950.6455 E_bond = 0.2265 E_angle = 0.3702 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.0266 -E_coul = 27078.2249 E_long = -31740.4938 Press = -857.7605 -Volume = 11117.5459 ----------------- Step 305000 ----- CPU = 1663.9807 (sec) ---------------- -TotEng = -3306.6144 KinEng = 683.8854 Temp = 316.8914 -PotEng = -3990.4999 E_bond = 0.1650 E_angle = 0.2876 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.7151 -E_coul = 27007.9072 E_long = -31740.5747 Press = -288.3131 -Volume = 11011.4628 ----------------- Step 310000 ----- CPU = 1690.3405 (sec) ---------------- -TotEng = -3355.0605 KinEng = 629.8822 Temp = 291.8680 -PotEng = -3984.9427 E_bond = 0.1801 E_angle = 0.2669 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7797 -E_coul = 27016.5981 E_long = -31738.7675 Press = -108.3070 -Volume = 10730.8784 ----------------- Step 315000 ----- CPU = 1716.2247 (sec) ---------------- -TotEng = -3300.4546 KinEng = 659.2538 Temp = 305.4779 -PotEng = -3959.7085 E_bond = 0.0132 E_angle = 0.4336 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1981 -E_coul = 27011.9363 E_long = -31740.2896 Press = 489.3681 -Volume = 10894.1738 ----------------- Step 320000 ----- CPU = 1742.2695 (sec) ---------------- -TotEng = -3316.2796 KinEng = 628.9496 Temp = 291.4358 -PotEng = -3945.2292 E_bond = 0.1337 E_angle = 0.4875 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1000 -E_coul = 27025.0086 E_long = -31738.9590 Press = 322.6977 -Volume = 10943.4271 ----------------- Step 325000 ----- CPU = 1769.8540 (sec) ---------------- -TotEng = -3262.5305 KinEng = 657.8219 Temp = 304.8144 -PotEng = -3920.3523 E_bond = 0.2952 E_angle = 0.2663 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.5582 -E_coul = 27066.1767 E_long = -31738.6487 Press = 96.2963 -Volume = 11196.8959 ----------------- Step 330000 ----- CPU = 1797.4865 (sec) ---------------- -TotEng = -3278.8694 KinEng = 677.5818 Temp = 313.9705 -PotEng = -3956.4512 E_bond = 0.1589 E_angle = 0.3316 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.0507 -E_coul = 26997.7398 E_long = -31738.7321 Press = 911.1279 -Volume = 10908.3457 ----------------- Step 335000 ----- CPU = 1825.6082 (sec) ---------------- -TotEng = -3314.3444 KinEng = 628.2781 Temp = 291.1247 -PotEng = -3942.6225 E_bond = 0.0631 E_angle = 0.3994 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4207 -E_coul = 27057.9059 E_long = -31743.4117 Press = -263.2359 -Volume = 11042.8887 ----------------- Step 340000 ----- CPU = 1853.3771 (sec) ---------------- -TotEng = -3341.2686 KinEng = 626.1831 Temp = 290.1539 -PotEng = -3967.4516 E_bond = 0.2483 E_angle = 0.3132 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9000 -E_coul = 27024.4735 E_long = -31739.3868 Press = -116.5567 -Volume = 10915.3251 ----------------- Step 345000 ----- CPU = 1881.4853 (sec) ---------------- -TotEng = -3271.3385 KinEng = 654.9594 Temp = 303.4880 -PotEng = -3926.2978 E_bond = 0.0212 E_angle = 0.3413 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.1695 -E_coul = 27142.3697 E_long = -31740.1995 Press = -1354.9880 -Volume = 10996.1150 ----------------- Step 350000 ----- CPU = 1909.2564 (sec) ---------------- -TotEng = -3278.0230 KinEng = 656.2163 Temp = 304.0704 -PotEng = -3934.2393 E_bond = 0.1576 E_angle = 0.2989 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.2106 -E_coul = 27123.7947 E_long = -31741.7012 Press = -1002.0608 -Volume = 10937.1323 ----------------- Step 355000 ----- CPU = 1936.8719 (sec) ---------------- -TotEng = -3237.8586 KinEng = 630.3777 Temp = 292.0976 -PotEng = -3868.2363 E_bond = 0.1303 E_angle = 0.3001 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.7532 -E_coul = 27137.4075 E_long = -31737.8274 Press = 367.0159 -Volume = 10894.7368 ----------------- Step 360000 ----- CPU = 1964.4805 (sec) ---------------- -TotEng = -3334.2474 KinEng = 642.3372 Temp = 297.6392 -PotEng = -3976.5846 E_bond = 0.1377 E_angle = 0.2443 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.2302 -E_coul = 26982.4262 E_long = -31740.6230 Press = 305.1597 -Volume = 11145.9167 ----------------- Step 365000 ----- CPU = 1992.0386 (sec) ---------------- -TotEng = -3351.4525 KinEng = 657.7541 Temp = 304.7830 -PotEng = -4009.2066 E_bond = 0.0455 E_angle = 0.3368 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9291 -E_coul = 27006.9191 E_long = -31740.4371 Press = -1085.0977 -Volume = 11048.7430 ----------------- Step 370000 ----- CPU = 2019.3598 (sec) ---------------- -TotEng = -3331.1216 KinEng = 606.4029 Temp = 280.9884 -PotEng = -3937.5245 E_bond = 0.1426 E_angle = 0.2678 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.7706 -E_coul = 27011.4547 E_long = -31741.1601 Press = 1325.2749 -Volume = 10813.7254 ----------------- Step 375000 ----- CPU = 2047.0821 (sec) ---------------- -TotEng = -3277.9347 KinEng = 653.2190 Temp = 302.6815 -PotEng = -3931.1536 E_bond = 0.0342 E_angle = 0.3047 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.8455 -E_coul = 27039.9496 E_long = -31739.2876 Press = 588.5470 -Volume = 10941.7866 ----------------- Step 380000 ----- CPU = 2074.3467 (sec) ---------------- -TotEng = -3358.8214 KinEng = 651.4027 Temp = 301.8399 -PotEng = -4010.2241 E_bond = 0.0427 E_angle = 0.2368 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.8547 -E_coul = 26938.6302 E_long = -31739.9885 Press = 418.6011 -Volume = 10855.7961 ----------------- Step 385000 ----- CPU = 2102.0375 (sec) ---------------- -TotEng = -3320.1212 KinEng = 658.0814 Temp = 304.9346 -PotEng = -3978.2025 E_bond = 0.2184 E_angle = 0.2858 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.9894 -E_coul = 26969.5538 E_long = -31742.2499 Press = 1419.7230 -Volume = 10605.2445 ----------------- Step 390000 ----- CPU = 2130.5698 (sec) ---------------- -TotEng = -3294.3937 KinEng = 640.0008 Temp = 296.5566 -PotEng = -3934.3946 E_bond = 0.0548 E_angle = 0.3586 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.7041 -E_coul = 27080.7725 E_long = -31741.2845 Press = -130.3175 -Volume = 10901.2631 ----------------- Step 395000 ----- CPU = 2158.4121 (sec) ---------------- -TotEng = -3300.9249 KinEng = 664.7617 Temp = 308.0301 -PotEng = -3965.6866 E_bond = 0.0624 E_angle = 0.3417 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5935 -E_coul = 26990.6611 E_long = -31739.3452 Press = 298.1054 -Volume = 11121.3347 +---------------- Step 300000 ----- CPU = 3197.6634 (sec) ---------------- +TotEng = -3292.3608 KinEng = 663.7269 Temp = 307.5506 +PotEng = -3956.0876 E_bond = 0.2376 E_angle = 0.3234 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.8039 +E_coul = 27109.9418 E_long = -31790.3942 Press = -366.8584 +Volume = 10791.4594 +---------------- Step 305000 ----- CPU = 3250.1091 (sec) ---------------- +TotEng = -3248.7097 KinEng = 659.7807 Temp = 305.7220 +PotEng = -3908.4904 E_bond = 0.0947 E_angle = 0.3841 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5610 +E_coul = 27104.0505 E_long = -31785.5807 Press = 1188.1181 +Volume = 10881.6314 +---------------- Step 310000 ----- CPU = 3302.4744 (sec) ---------------- +TotEng = -3370.0036 KinEng = 602.2536 Temp = 279.0658 +PotEng = -3972.2572 E_bond = 0.0360 E_angle = 0.2919 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.8022 +E_coul = 27058.5745 E_long = -31786.9619 Press = -487.2069 +Volume = 11170.0835 +---------------- Step 315000 ----- CPU = 3353.0541 (sec) ---------------- +TotEng = -3327.8381 KinEng = 615.9060 Temp = 285.3918 +PotEng = -3943.7441 E_bond = 0.1750 E_angle = 0.3290 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3325 +E_coul = 27081.5647 E_long = -31788.1454 Press = 191.6572 +Volume = 10959.5001 +---------------- Step 320000 ----- CPU = 3403.8306 (sec) ---------------- +TotEng = -3302.3418 KinEng = 647.2356 Temp = 299.9090 +PotEng = -3949.5774 E_bond = 0.1223 E_angle = 0.2695 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.1176 +E_coul = 27067.2370 E_long = -31787.3238 Press = 808.3187 +Volume = 10821.3353 +---------------- Step 325000 ----- CPU = 3458.7656 (sec) ---------------- +TotEng = -3357.9859 KinEng = 638.2209 Temp = 295.7319 +PotEng = -3996.2068 E_bond = 0.2723 E_angle = 0.4196 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8923 +E_coul = 27049.1898 E_long = -31786.9808 Press = -361.3357 +Volume = 10859.6913 +---------------- Step 330000 ----- CPU = 3514.2689 (sec) ---------------- +TotEng = -3366.4176 KinEng = 617.4178 Temp = 286.0924 +PotEng = -3983.8355 E_bond = 0.0587 E_angle = 0.4963 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.1391 +E_coul = 27027.1426 E_long = -31790.6722 Press = 1017.6342 +Volume = 10574.6723 +---------------- Step 335000 ----- CPU = 3568.4106 (sec) ---------------- +TotEng = -3250.0160 KinEng = 653.9707 Temp = 303.0299 +PotEng = -3903.9868 E_bond = 0.2190 E_angle = 0.2883 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.5084 +E_coul = 27110.7309 E_long = -31785.7333 Press = 1069.6626 +Volume = 10912.6989 +---------------- Step 340000 ----- CPU = 3623.1294 (sec) ---------------- +TotEng = -3258.0760 KinEng = 634.4024 Temp = 293.9625 +PotEng = -3892.4784 E_bond = 0.0569 E_angle = 0.7007 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.5949 +E_coul = 27100.9306 E_long = -31786.7615 Press = 942.3654 +Volume = 11235.8548 +---------------- Step 345000 ----- CPU = 3678.0154 (sec) ---------------- +TotEng = -3263.9771 KinEng = 653.1003 Temp = 302.6265 +PotEng = -3917.0774 E_bond = 0.0603 E_angle = 0.2864 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.0649 +E_coul = 27135.2147 E_long = -31788.7037 Press = 249.1921 +Volume = 10857.0182 +---------------- Step 350000 ----- CPU = 3733.5626 (sec) ---------------- +TotEng = -3323.1956 KinEng = 662.7569 Temp = 307.1011 +PotEng = -3985.9525 E_bond = 0.1397 E_angle = 0.3403 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4996 +E_coul = 27047.2927 E_long = -31789.2248 Press = -8.6939 +Volume = 11043.0829 +---------------- Step 355000 ----- CPU = 3791.4022 (sec) ---------------- +TotEng = -3276.0473 KinEng = 659.8020 Temp = 305.7319 +PotEng = -3935.8493 E_bond = 0.1867 E_angle = 0.3942 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1620 +E_coul = 27101.1308 E_long = -31786.7229 Press = 479.9948 +Volume = 10860.6611 +---------------- Step 360000 ----- CPU = 3846.3538 (sec) ---------------- +TotEng = -3290.7023 KinEng = 663.3814 Temp = 307.3905 +PotEng = -3954.0837 E_bond = 0.0763 E_angle = 0.3135 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.6279 +E_coul = 27016.4943 E_long = -31787.5957 Press = 1399.5060 +Volume = 10985.7386 +---------------- Step 365000 ----- CPU = 3900.6160 (sec) ---------------- +TotEng = -3241.4656 KinEng = 686.5173 Temp = 318.1109 +PotEng = -3927.9829 E_bond = 0.1802 E_angle = 0.3219 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.8176 +E_coul = 27153.0295 E_long = -31788.3322 Press = -644.2319 +Volume = 11097.5925 +---------------- Step 370000 ----- CPU = 3955.4889 (sec) ---------------- +TotEng = -3254.2912 KinEng = 630.5727 Temp = 292.1879 +PotEng = -3884.8638 E_bond = 0.0466 E_angle = 0.6075 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7478 +E_coul = 27195.6811 E_long = -31787.9469 Press = -289.4529 +Volume = 11149.5090 +---------------- Step 375000 ----- CPU = 4012.7704 (sec) ---------------- +TotEng = -3296.8246 KinEng = 659.7649 Temp = 305.7147 +PotEng = -3956.5894 E_bond = 0.1175 E_angle = 0.6184 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.2071 +E_coul = 27132.6634 E_long = -31789.1958 Press = -794.8669 +Volume = 11064.1021 +---------------- Step 380000 ----- CPU = 4067.9011 (sec) ---------------- +TotEng = -3255.0555 KinEng = 677.7971 Temp = 314.0703 +PotEng = -3932.8527 E_bond = 0.0899 E_angle = 0.6129 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.7793 +E_coul = 27160.2968 E_long = -31786.6317 Press = -990.0404 +Volume = 11232.6263 +---------------- Step 385000 ----- CPU = 4123.2008 (sec) ---------------- +TotEng = -3221.8689 KinEng = 659.7206 Temp = 305.6942 +PotEng = -3881.5895 E_bond = 0.2317 E_angle = 0.5782 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1283 +E_coul = 27174.0917 E_long = -31787.6195 Press = 325.1675 +Volume = 10997.1503 +---------------- Step 390000 ----- CPU = 4178.3461 (sec) ---------------- +TotEng = -3298.5237 KinEng = 644.4345 Temp = 298.6111 +PotEng = -3942.9582 E_bond = 0.1280 E_angle = 0.6100 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7041 +E_coul = 27068.3467 E_long = -31787.7470 Press = 977.0982 +Volume = 10832.5666 +---------------- Step 395000 ----- CPU = 4232.8352 (sec) ---------------- +TotEng = -3340.2831 KinEng = 597.4066 Temp = 276.8198 +PotEng = -3937.6897 E_bond = 0.0515 E_angle = 0.6825 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.0541 +E_coul = 27072.2096 E_long = -31784.6873 Press = 624.5334 +Volume = 10981.3987 adapt lambda = 0.2 q1 = -0.048 q2 = 0.012 ----------------- Step 400000 ----- CPU = 2186.0840 (sec) ---------------- -TotEng = -3246.1250 KinEng = 682.1667 Temp = 316.0950 -PotEng = -3928.2917 E_bond = 0.2894 E_angle = 0.3549 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2351 -E_coul = 27060.3829 E_long = -31739.5540 Press = 311.1713 -Volume = 10882.8690 ----------------- Step 405000 ----- CPU = 2212.1615 (sec) ---------------- -TotEng = -3255.6859 KinEng = 651.3060 Temp = 301.7951 -PotEng = -3906.9919 E_bond = 0.1652 E_angle = 0.3982 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4023 -E_coul = 27050.8639 E_long = -31739.8215 Press = 958.5765 -Volume = 11039.6630 ----------------- Step 410000 ----- CPU = 2238.8440 (sec) ---------------- -TotEng = -3333.4300 KinEng = 625.7145 Temp = 289.9368 -PotEng = -3959.1445 E_bond = 0.1042 E_angle = 0.2586 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.2227 -E_coul = 27076.7567 E_long = -31740.4868 Press = -531.7564 -Volume = 10773.4398 ----------------- Step 415000 ----- CPU = 2264.7842 (sec) ---------------- -TotEng = -3337.8094 KinEng = 643.4172 Temp = 298.1397 -PotEng = -3981.2267 E_bond = 0.1246 E_angle = 0.3721 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.6386 -E_coul = 27063.9476 E_long = -31742.3095 Press = -1122.7095 -Volume = 10947.8136 ----------------- Step 420000 ----- CPU = 2290.9691 (sec) ---------------- -TotEng = -3298.8651 KinEng = 644.2710 Temp = 298.5353 -PotEng = -3943.1361 E_bond = 0.2269 E_angle = 0.2278 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.7575 -E_coul = 27091.8826 E_long = -31741.2309 Press = -359.5946 -Volume = 10775.3738 ----------------- Step 425000 ----- CPU = 2318.8070 (sec) ---------------- -TotEng = -3310.7214 KinEng = 647.3880 Temp = 299.9796 -PotEng = -3958.1094 E_bond = 0.1677 E_angle = 0.2602 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.4366 -E_coul = 27020.6692 E_long = -31740.6431 Press = 105.4930 -Volume = 11047.6084 ----------------- Step 430000 ----- CPU = 2346.2241 (sec) ---------------- -TotEng = -3241.6630 KinEng = 704.5363 Temp = 326.4604 -PotEng = -3946.1993 E_bond = 0.1414 E_angle = 0.2102 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.3649 -E_coul = 26983.1837 E_long = -31741.0997 Press = 1637.3387 -Volume = 10800.2837 ----------------- Step 435000 ----- CPU = 2373.3576 (sec) ---------------- -TotEng = -3285.1563 KinEng = 657.9236 Temp = 304.8615 -PotEng = -3943.0799 E_bond = 0.2125 E_angle = 0.4217 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.3600 -E_coul = 27025.2515 E_long = -31740.3256 Press = 577.8952 -Volume = 11098.7038 ----------------- Step 440000 ----- CPU = 2401.4026 (sec) ---------------- -TotEng = -3275.9913 KinEng = 679.4551 Temp = 314.8386 -PotEng = -3955.4464 E_bond = 0.0930 E_angle = 0.2239 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.1163 -E_coul = 27056.7793 E_long = -31741.6589 Press = 149.4224 -Volume = 10861.7130 ----------------- Step 445000 ----- CPU = 2429.6228 (sec) ---------------- -TotEng = -3256.1227 KinEng = 678.4560 Temp = 314.3756 -PotEng = -3934.5787 E_bond = 0.2014 E_angle = 0.2712 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6289 -E_coul = 27077.1505 E_long = -31741.8306 Press = -205.1733 -Volume = 11052.3050 ----------------- Step 450000 ----- CPU = 2457.1811 (sec) ---------------- -TotEng = -3316.2516 KinEng = 669.9983 Temp = 310.4565 -PotEng = -3986.2499 E_bond = 0.1355 E_angle = 0.3383 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.6083 -E_coul = 26935.5900 E_long = -31741.9220 Press = 836.9027 -Volume = 11220.3642 ----------------- Step 455000 ----- CPU = 2484.6847 (sec) ---------------- -TotEng = -3275.4053 KinEng = 652.4070 Temp = 302.3053 -PotEng = -3927.8123 E_bond = 0.0731 E_angle = 0.2444 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.8453 -E_coul = 27076.3145 E_long = -31739.2897 Press = -279.5371 -Volume = 11147.9552 ----------------- Step 460000 ----- CPU = 2512.7932 (sec) ---------------- -TotEng = -3254.0011 KinEng = 652.2493 Temp = 302.2322 -PotEng = -3906.2504 E_bond = 0.1548 E_angle = 0.2420 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1096 -E_coul = 27117.5314 E_long = -31743.2883 Press = 233.5202 -Volume = 10753.5280 ----------------- Step 465000 ----- CPU = 2540.7132 (sec) ---------------- -TotEng = -3333.8684 KinEng = 624.0063 Temp = 289.1453 -PotEng = -3957.8747 E_bond = 0.2285 E_angle = 0.2550 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4699 -E_coul = 26998.6818 E_long = -31739.5099 Press = 359.1056 -Volume = 11095.6582 ----------------- Step 470000 ----- CPU = 2567.8787 (sec) ---------------- -TotEng = -3282.2662 KinEng = 652.9442 Temp = 302.5542 -PotEng = -3935.2104 E_bond = 0.0489 E_angle = 0.2830 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.8804 -E_coul = 27055.1197 E_long = -31740.5425 Press = -66.0841 -Volume = 11088.5194 ----------------- Step 475000 ----- CPU = 2595.3096 (sec) ---------------- -TotEng = -3343.5231 KinEng = 625.3249 Temp = 289.7563 -PotEng = -3968.8480 E_bond = 0.2169 E_angle = 0.2911 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.1363 -E_coul = 26999.9287 E_long = -31744.4211 Press = 22.6295 -Volume = 11207.3212 ----------------- Step 480000 ----- CPU = 2622.1596 (sec) ---------------- -TotEng = -3305.3895 KinEng = 634.2649 Temp = 293.8988 -PotEng = -3939.6544 E_bond = 0.0955 E_angle = 0.2574 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4612 -E_coul = 27086.7731 E_long = -31739.2416 Press = -704.7357 -Volume = 11033.8691 ----------------- Step 485000 ----- CPU = 2649.7051 (sec) ---------------- -TotEng = -3337.4157 KinEng = 614.3891 Temp = 284.6890 -PotEng = -3951.8048 E_bond = 0.1262 E_angle = 0.3185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.7951 -E_coul = 27061.1080 E_long = -31742.1526 Press = -281.0841 -Volume = 10937.7972 ----------------- Step 490000 ----- CPU = 2677.2910 (sec) ---------------- -TotEng = -3276.3264 KinEng = 653.6708 Temp = 302.8909 -PotEng = -3929.9972 E_bond = 0.1814 E_angle = 0.2409 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.3011 -E_coul = 27097.3704 E_long = -31743.0911 Press = 8.9357 -Volume = 10696.6893 ----------------- Step 495000 ----- CPU = 2705.5092 (sec) ---------------- -TotEng = -3303.2274 KinEng = 630.9277 Temp = 292.3525 -PotEng = -3934.1551 E_bond = 0.0088 E_angle = 0.3092 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.4176 -E_coul = 27014.5896 E_long = -31738.4803 Press = 1432.1546 -Volume = 10624.1053 +---------------- Step 400000 ----- CPU = 4288.9711 (sec) ---------------- +TotEng = -3296.9830 KinEng = 665.3424 Temp = 308.2991 +PotEng = -3962.3253 E_bond = 0.2341 E_angle = 0.4343 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.2040 +E_coul = 27122.0009 E_long = -31790.1986 Press = -665.9940 +Volume = 10940.1162 +---------------- Step 405000 ----- CPU = 4340.3843 (sec) ---------------- +TotEng = -3253.4218 KinEng = 661.8410 Temp = 306.6767 +PotEng = -3915.2628 E_bond = 0.0695 E_angle = 0.4386 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1180 +E_coul = 27131.8839 E_long = -31789.7727 Press = 292.5868 +Volume = 10961.3148 +---------------- Step 410000 ----- CPU = 4392.2183 (sec) ---------------- +TotEng = -3298.0908 KinEng = 660.7111 Temp = 306.1531 +PotEng = -3958.8019 E_bond = 0.2378 E_angle = 0.4911 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5852 +E_coul = 27119.0882 E_long = -31787.2041 Press = -565.9698 +Volume = 10773.6700 +---------------- Step 415000 ----- CPU = 4441.4632 (sec) ---------------- +TotEng = -3282.4061 KinEng = 665.8579 Temp = 308.5380 +PotEng = -3948.2641 E_bond = 0.0114 E_angle = 0.4592 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2853 +E_coul = 27072.4717 E_long = -31786.4917 Press = -153.2014 +Volume = 11370.5265 +---------------- Step 420000 ----- CPU = 4492.7730 (sec) ---------------- +TotEng = -3314.9210 KinEng = 677.4947 Temp = 313.9302 +PotEng = -3992.4157 E_bond = 0.2474 E_angle = 0.2272 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.7738 +E_coul = 27067.5115 E_long = -31790.1756 Press = -20.6441 +Volume = 10683.4107 +---------------- Step 425000 ----- CPU = 4550.4999 (sec) ---------------- +TotEng = -3278.6716 KinEng = 660.0801 Temp = 305.8608 +PotEng = -3938.7518 E_bond = 0.0456 E_angle = 0.3832 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5633 +E_coul = 27098.5936 E_long = -31786.3374 Press = 253.1489 +Volume = 10989.8579 +---------------- Step 430000 ----- CPU = 4606.2430 (sec) ---------------- +TotEng = -3305.9437 KinEng = 640.9832 Temp = 297.0118 +PotEng = -3946.9269 E_bond = 0.0968 E_angle = 0.5961 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4373 +E_coul = 27101.9471 E_long = -31788.0041 Press = 433.1454 +Volume = 10660.7686 +---------------- Step 435000 ----- CPU = 4661.7336 (sec) ---------------- +TotEng = -3296.0345 KinEng = 682.1294 Temp = 316.0777 +PotEng = -3978.1639 E_bond = 0.3959 E_angle = 0.3180 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2633 +E_coul = 27045.1001 E_long = -31789.2411 Press = 146.9556 +Volume = 10932.6231 +---------------- Step 440000 ----- CPU = 4718.3008 (sec) ---------------- +TotEng = -3315.2119 KinEng = 652.2729 Temp = 302.2431 +PotEng = -3967.4848 E_bond = 0.3564 E_angle = 0.4763 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9869 +E_coul = 27054.9008 E_long = -31788.2052 Press = 475.8307 +Volume = 10907.7228 +---------------- Step 445000 ----- CPU = 4775.2840 (sec) ---------------- +TotEng = -3323.1163 KinEng = 655.9606 Temp = 303.9519 +PotEng = -3979.0769 E_bond = 0.1928 E_angle = 0.2673 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1177 +E_coul = 27035.8472 E_long = -31786.5019 Press = 199.2080 +Volume = 10972.8342 +---------------- Step 450000 ----- CPU = 4829.6937 (sec) ---------------- +TotEng = -3368.5341 KinEng = 601.2874 Temp = 278.6180 +PotEng = -3969.8215 E_bond = 0.3054 E_angle = 0.4968 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7067 +E_coul = 27094.8589 E_long = -31789.1894 Press = -476.6624 +Volume = 10952.8004 +---------------- Step 455000 ----- CPU = 4885.2442 (sec) ---------------- +TotEng = -3291.5793 KinEng = 645.6214 Temp = 299.1611 +PotEng = -3937.2007 E_bond = 0.0925 E_angle = 0.8376 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.3617 +E_coul = 27183.5003 E_long = -31788.9928 Press = -1492.8469 +Volume = 11051.9266 +---------------- Step 460000 ----- CPU = 4940.3974 (sec) ---------------- +TotEng = -3269.8092 KinEng = 643.4471 Temp = 298.1535 +PotEng = -3913.2563 E_bond = 0.3548 E_angle = 0.5455 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4526 +E_coul = 27144.8144 E_long = -31787.4235 Press = -341.3280 +Volume = 11067.6702 +---------------- Step 465000 ----- CPU = 4994.6893 (sec) ---------------- +TotEng = -3255.9737 KinEng = 672.9661 Temp = 311.8318 +PotEng = -3928.9398 E_bond = 0.1997 E_angle = 0.2730 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.0213 +E_coul = 27151.6517 E_long = -31788.0855 Press = -669.5414 +Volume = 11261.1317 +---------------- Step 470000 ----- CPU = 5049.4244 (sec) ---------------- +TotEng = -3295.7977 KinEng = 656.4657 Temp = 304.1860 +PotEng = -3952.2634 E_bond = 0.0506 E_angle = 0.5101 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.6337 +E_coul = 27119.8219 E_long = -31789.2797 Press = -581.5068 +Volume = 11129.9789 +---------------- Step 475000 ----- CPU = 5105.9620 (sec) ---------------- +TotEng = -3276.7759 KinEng = 652.9361 Temp = 302.5504 +PotEng = -3929.7120 E_bond = 0.2374 E_angle = 0.2581 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.8641 +E_coul = 27120.9754 E_long = -31789.0470 Press = 161.8489 +Volume = 10917.1704 +---------------- Step 480000 ----- CPU = 5162.3882 (sec) ---------------- +TotEng = -3341.1039 KinEng = 648.2053 Temp = 300.3584 +PotEng = -3989.3092 E_bond = 0.2581 E_angle = 0.4865 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2015 +E_coul = 27064.4831 E_long = -31788.7384 Press = -460.3663 +Volume = 10951.6333 +---------------- Step 485000 ----- CPU = 5218.2743 (sec) ---------------- +TotEng = -3265.3064 KinEng = 658.3362 Temp = 305.0527 +PotEng = -3923.6427 E_bond = 0.4541 E_angle = 0.4484 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1866 +E_coul = 27148.0798 E_long = -31788.8116 Press = -325.8539 +Volume = 10931.2128 +---------------- Step 490000 ----- CPU = 5274.5983 (sec) ---------------- +TotEng = -3249.4651 KinEng = 649.2455 Temp = 300.8403 +PotEng = -3898.7106 E_bond = 0.1746 E_angle = 0.5621 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.6277 +E_coul = 27179.0126 E_long = -31788.0876 Press = -335.0034 +Volume = 10974.6130 +---------------- Step 495000 ----- CPU = 5331.7369 (sec) ---------------- +TotEng = -3232.2491 KinEng = 669.6467 Temp = 310.2936 +PotEng = -3901.8958 E_bond = 0.1063 E_angle = 0.5417 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.1483 +E_coul = 27198.5979 E_long = -31785.2901 Press = -621.8620 +Volume = 10868.1135 adapt lambda = 0.25 q1 = -0.06 q2 = 0.015 ----------------- Step 500000 ----- CPU = 2733.9663 (sec) ---------------- -TotEng = -3302.3359 KinEng = 609.8652 Temp = 282.5927 -PotEng = -3912.2011 E_bond = 0.0834 E_angle = 0.3288 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9077 -E_coul = 27097.6372 E_long = -31741.1582 Press = 185.0150 -Volume = 10840.8965 ----------------- Step 505000 ----- CPU = 2760.1219 (sec) ---------------- -TotEng = -3326.5196 KinEng = 643.4213 Temp = 298.1416 -PotEng = -3969.9409 E_bond = 0.2049 E_angle = 0.3368 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2512 -E_coul = 27011.6575 E_long = -31740.3912 Press = 80.7566 -Volume = 10914.4811 ----------------- Step 510000 ----- CPU = 2786.2778 (sec) ---------------- -TotEng = -3354.9712 KinEng = 639.5902 Temp = 296.3664 -PotEng = -3994.5614 E_bond = 0.0503 E_angle = 0.4010 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.6296 -E_coul = 26968.4079 E_long = -31740.0503 Press = 435.6683 -Volume = 10808.9745 ----------------- Step 515000 ----- CPU = 2812.1833 (sec) ---------------- -TotEng = -3263.8527 KinEng = 649.2647 Temp = 300.8492 -PotEng = -3913.1174 E_bond = 0.0633 E_angle = 0.2439 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.8767 -E_coul = 27047.3888 E_long = -31739.6902 Press = 1071.9563 -Volume = 10914.7399 ----------------- Step 520000 ----- CPU = 2838.4814 (sec) ---------------- -TotEng = -3281.3676 KinEng = 672.9184 Temp = 311.8096 -PotEng = -3954.2860 E_bond = 0.1588 E_angle = 0.3336 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3171 -E_coul = 27058.4381 E_long = -31739.5335 Press = -214.7297 -Volume = 11024.5882 ----------------- Step 525000 ----- CPU = 2866.1842 (sec) ---------------- -TotEng = -3287.2352 KinEng = 644.9934 Temp = 298.8700 -PotEng = -3932.2286 E_bond = 0.1283 E_angle = 0.3941 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0770 -E_coul = 27105.8617 E_long = -31738.6898 Press = -579.9692 -Volume = 10889.7399 ----------------- Step 530000 ----- CPU = 2893.7394 (sec) ---------------- -TotEng = -3270.9396 KinEng = 666.6610 Temp = 308.9102 -PotEng = -3937.6006 E_bond = 0.2370 E_angle = 0.2332 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.1296 -E_coul = 27037.3319 E_long = -31740.5323 Press = 495.5979 -Volume = 10892.2231 ----------------- Step 535000 ----- CPU = 2921.8007 (sec) ---------------- -TotEng = -3315.5879 KinEng = 656.1728 Temp = 304.0503 -PotEng = -3971.7607 E_bond = 0.1777 E_angle = 0.4401 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0986 -E_coul = 27045.5709 E_long = -31739.0480 Press = -802.2437 -Volume = 11052.0047 ----------------- Step 540000 ----- CPU = 2950.2435 (sec) ---------------- -TotEng = -3285.2735 KinEng = 654.6985 Temp = 303.3671 -PotEng = -3939.9720 E_bond = 0.0363 E_angle = 0.6274 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.2023 -E_coul = 27112.0685 E_long = -31740.9065 Press = -1042.6971 -Volume = 10902.6024 ----------------- Step 545000 ----- CPU = 2977.7864 (sec) ---------------- -TotEng = -3226.8514 KinEng = 662.4631 Temp = 306.9650 -PotEng = -3889.3145 E_bond = 0.1335 E_angle = 0.7144 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.0018 -E_coul = 27126.5782 E_long = -31738.7425 Press = -11.3808 -Volume = 11088.2367 ----------------- Step 550000 ----- CPU = 3005.3392 (sec) ---------------- -TotEng = -3318.9163 KinEng = 613.4377 Temp = 284.2481 -PotEng = -3932.3540 E_bond = 0.1241 E_angle = 0.6778 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.2214 -E_coul = 27061.0445 E_long = -31739.4217 Press = -516.8423 -Volume = 11330.3045 ----------------- Step 555000 ----- CPU = 3033.4312 (sec) ---------------- -TotEng = -3268.6288 KinEng = 664.6707 Temp = 307.9879 -PotEng = -3933.2995 E_bond = 0.2800 E_angle = 0.5748 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4703 -E_coul = 27047.9630 E_long = -31741.5877 Press = 416.2797 -Volume = 11023.0175 ----------------- Step 560000 ----- CPU = 3061.3101 (sec) ---------------- -TotEng = -3322.1510 KinEng = 649.2623 Temp = 300.8481 -PotEng = -3971.4133 E_bond = 0.1055 E_angle = 0.5719 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.8851 -E_coul = 27011.9532 E_long = -31741.9291 Press = 696.5729 -Volume = 10674.5410 ----------------- Step 565000 ----- CPU = 3088.9424 (sec) ---------------- -TotEng = -3260.4692 KinEng = 669.7718 Temp = 310.3516 -PotEng = -3930.2410 E_bond = 0.2476 E_angle = 0.4893 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.4816 -E_coul = 27074.4565 E_long = -31739.9160 Press = -342.8962 -Volume = 11160.7384 ----------------- Step 570000 ----- CPU = 3116.8344 (sec) ---------------- -TotEng = -3328.0966 KinEng = 639.1945 Temp = 296.1830 -PotEng = -3967.2911 E_bond = 0.1370 E_angle = 0.4432 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2929 -E_coul = 27012.8753 E_long = -31739.0395 Press = -118.8868 -Volume = 11152.7056 ----------------- Step 575000 ----- CPU = 3144.3301 (sec) ---------------- -TotEng = -3276.7382 KinEng = 632.8817 Temp = 293.2579 -PotEng = -3909.6199 E_bond = 0.2013 E_angle = 0.3199 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.9597 -E_coul = 27070.6658 E_long = -31742.7666 Press = 383.8920 -Volume = 11162.5240 ----------------- Step 580000 ----- CPU = 3171.8983 (sec) ---------------- -TotEng = -3298.3062 KinEng = 639.3281 Temp = 296.2449 -PotEng = -3937.6343 E_bond = 0.0149 E_angle = 0.5053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.5029 -E_coul = 27061.6851 E_long = -31739.3426 Press = 119.3006 -Volume = 10786.3082 ----------------- Step 585000 ----- CPU = 3199.0187 (sec) ---------------- -TotEng = -3294.9602 KinEng = 657.8008 Temp = 304.8046 -PotEng = -3952.7610 E_bond = 0.2194 E_angle = 0.5621 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.3759 -E_coul = 26979.9607 E_long = -31741.8790 Press = 1078.1189 -Volume = 11071.4995 ----------------- Step 590000 ----- CPU = 3227.2804 (sec) ---------------- -TotEng = -3248.3663 KinEng = 670.6099 Temp = 310.7399 -PotEng = -3918.9762 E_bond = 0.1866 E_angle = 0.3838 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.3495 -E_coul = 27051.1548 E_long = -31740.0510 Press = 608.4704 -Volume = 11055.4618 ----------------- Step 595000 ----- CPU = 3254.4729 (sec) ---------------- -TotEng = -3312.2211 KinEng = 638.5778 Temp = 295.8973 -PotEng = -3950.7989 E_bond = 0.1505 E_angle = 0.4945 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8674 -E_coul = 27026.6521 E_long = -31740.9634 Press = 424.9132 -Volume = 10887.2204 +---------------- Step 500000 ----- CPU = 5386.8453 (sec) ---------------- +TotEng = -3258.0151 KinEng = 659.2074 Temp = 305.4564 +PotEng = -3917.2226 E_bond = 0.0489 E_angle = 0.8376 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.2829 +E_coul = 27078.4512 E_long = -31785.8432 Press = 879.3199 +Volume = 11211.3347 +---------------- Step 505000 ----- CPU = 5440.0338 (sec) ---------------- +TotEng = -3243.6661 KinEng = 688.8208 Temp = 319.1783 +PotEng = -3932.4869 E_bond = 0.2222 E_angle = 0.6308 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7960 +E_coul = 27083.0248 E_long = -31784.1606 Press = 664.4057 +Volume = 10875.6405 +---------------- Step 510000 ----- CPU = 5494.1081 (sec) ---------------- +TotEng = -3310.8630 KinEng = 658.2725 Temp = 305.0232 +PotEng = -3969.1355 E_bond = 0.2153 E_angle = 0.5812 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.4383 +E_coul = 27055.9149 E_long = -31788.2851 Press = 598.3659 +Volume = 10735.8478 +---------------- Step 515000 ----- CPU = 5545.7899 (sec) ---------------- +TotEng = -3265.1798 KinEng = 648.7202 Temp = 300.5969 +PotEng = -3913.9000 E_bond = 0.1701 E_angle = 0.4915 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.4662 +E_coul = 27122.0460 E_long = -31784.0737 Press = 422.8894 +Volume = 11012.2632 +---------------- Step 520000 ----- CPU = 5597.2979 (sec) ---------------- +TotEng = -3233.6766 KinEng = 644.5090 Temp = 298.6456 +PotEng = -3878.1856 E_bond = 0.1668 E_angle = 0.4534 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.7847 +E_coul = 27177.5231 E_long = -31787.1136 Press = 325.5350 +Volume = 10920.4856 +---------------- Step 525000 ----- CPU = 5653.0322 (sec) ---------------- +TotEng = -3334.4227 KinEng = 636.5251 Temp = 294.9461 +PotEng = -3970.9479 E_bond = 0.3991 E_angle = 0.4677 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 812.9540 +E_coul = 27005.3904 E_long = -31790.1591 Press = 1523.7847 +Volume = 10656.3105 +---------------- Step 530000 ----- CPU = 5708.0891 (sec) ---------------- +TotEng = -3316.9168 KinEng = 646.7610 Temp = 299.6891 +PotEng = -3963.6778 E_bond = 0.1018 E_angle = 0.5484 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2333 +E_coul = 27133.7950 E_long = -31788.3564 Press = -1015.6194 +Volume = 10818.4326 +---------------- Step 535000 ----- CPU = 5762.8540 (sec) ---------------- +TotEng = -3302.8352 KinEng = 643.8918 Temp = 298.3596 +PotEng = -3946.7270 E_bond = 0.2817 E_angle = 0.5750 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9677 +E_coul = 27069.5635 E_long = -31789.1148 Press = 739.9180 +Volume = 10827.4375 +---------------- Step 540000 ----- CPU = 5819.3589 (sec) ---------------- +TotEng = -3248.6453 KinEng = 659.9977 Temp = 305.8226 +PotEng = -3908.6431 E_bond = 0.2640 E_angle = 0.5055 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.3887 +E_coul = 27209.8037 E_long = -31787.6049 Press = -1537.7697 +Volume = 11164.0314 +---------------- Step 545000 ----- CPU = 5875.5886 (sec) ---------------- +TotEng = -3364.6911 KinEng = 631.3129 Temp = 292.5309 +PotEng = -3996.0040 E_bond = 0.1083 E_angle = 0.2234 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.4244 +E_coul = 26987.3424 E_long = -31789.1027 Press = 913.5384 +Volume = 10792.6130 +---------------- Step 550000 ----- CPU = 5930.2824 (sec) ---------------- +TotEng = -3293.6327 KinEng = 657.7901 Temp = 304.7996 +PotEng = -3951.4228 E_bond = 0.2471 E_angle = 0.3785 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.0406 +E_coul = 27063.7598 E_long = -31783.8488 Press = 190.1362 +Volume = 11161.4890 +---------------- Step 555000 ----- CPU = 5985.0257 (sec) ---------------- +TotEng = -3270.2332 KinEng = 656.0936 Temp = 304.0135 +PotEng = -3926.3267 E_bond = 0.2274 E_angle = 0.3602 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7356 +E_coul = 27100.2933 E_long = -31788.9432 Press = 313.4968 +Volume = 11030.8429 +---------------- Step 560000 ----- CPU = 6040.8728 (sec) ---------------- +TotEng = -3364.9038 KinEng = 644.3982 Temp = 298.5942 +PotEng = -4009.3020 E_bond = 0.0572 E_angle = 0.8614 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 833.5185 +E_coul = 26944.2422 E_long = -31787.9814 Press = 1595.8722 +Volume = 10783.8895 +---------------- Step 565000 ----- CPU = 6093.3185 (sec) ---------------- +TotEng = -3323.4281 KinEng = 643.3838 Temp = 298.1242 +PotEng = -3966.8118 E_bond = 0.2102 E_angle = 0.7819 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 664.1705 +E_coul = 27158.6093 E_long = -31790.5838 Press = -1350.9015 +Volume = 10807.5147 +---------------- Step 570000 ----- CPU = 6147.4520 (sec) ---------------- +TotEng = -3371.2747 KinEng = 614.5109 Temp = 284.7454 +PotEng = -3985.7856 E_bond = 0.1716 E_angle = 0.7487 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.3389 +E_coul = 27028.7468 E_long = -31789.7916 Press = 766.8715 +Volume = 10713.5130 +---------------- Step 575000 ----- CPU = 6204.6992 (sec) ---------------- +TotEng = -3333.4509 KinEng = 648.2571 Temp = 300.3823 +PotEng = -3981.7080 E_bond = 0.1457 E_angle = 0.6219 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.0248 +E_coul = 26998.0795 E_long = -31785.5800 Press = 1360.1160 +Volume = 10645.9430 +---------------- Step 580000 ----- CPU = 6260.4903 (sec) ---------------- +TotEng = -3298.2488 KinEng = 658.1206 Temp = 304.9528 +PotEng = -3956.3695 E_bond = 0.2182 E_angle = 0.6839 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.7412 +E_coul = 27066.9171 E_long = -31787.9299 Press = 636.6410 +Volume = 10585.8390 +---------------- Step 585000 ----- CPU = 6317.1547 (sec) ---------------- +TotEng = -3307.3485 KinEng = 687.0069 Temp = 318.3378 +PotEng = -3994.3554 E_bond = 0.1118 E_angle = 0.8199 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.9771 +E_coul = 27037.9642 E_long = -31788.2285 Press = -129.2235 +Volume = 10966.2310 +---------------- Step 590000 ----- CPU = 6372.1163 (sec) ---------------- +TotEng = -3290.8429 KinEng = 638.3294 Temp = 295.7821 +PotEng = -3929.1722 E_bond = 0.2528 E_angle = 0.7350 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7699 +E_coul = 27136.8783 E_long = -31787.8083 Press = -417.5810 +Volume = 11105.3980 +---------------- Step 595000 ----- CPU = 6427.1032 (sec) ---------------- +TotEng = -3253.7778 KinEng = 665.2627 Temp = 308.2622 +PotEng = -3919.0405 E_bond = 0.0951 E_angle = 0.8441 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6244 +E_coul = 27134.3911 E_long = -31788.9952 Press = 550.6310 +Volume = 10814.2201 adapt lambda = 0.3 q1 = -0.072 q2 = 0.018 ----------------- Step 600000 ----- CPU = 3281.7200 (sec) ---------------- -TotEng = -3249.2395 KinEng = 671.9952 Temp = 311.3819 -PotEng = -3921.2347 E_bond = 0.2067 E_angle = 0.4756 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.3756 -E_coul = 27105.0127 E_long = -31741.3052 Press = -349.0570 -Volume = 11001.2197 ----------------- Step 605000 ----- CPU = 3307.7272 (sec) ---------------- -TotEng = -3280.2940 KinEng = 642.6364 Temp = 297.7779 -PotEng = -3922.9305 E_bond = 0.1436 E_angle = 0.4887 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8387 -E_coul = 27077.4987 E_long = -31736.9001 Press = -24.7097 -Volume = 10910.2300 ----------------- Step 610000 ----- CPU = 3334.4701 (sec) ---------------- -TotEng = -3266.0644 KinEng = 656.4646 Temp = 304.1854 -PotEng = -3922.5290 E_bond = 0.2835 E_angle = 0.4045 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.4689 -E_coul = 27074.4154 E_long = -31737.1013 Press = 225.8581 -Volume = 10922.5989 ----------------- Step 615000 ----- CPU = 3360.5583 (sec) ---------------- -TotEng = -3340.4583 KinEng = 630.4675 Temp = 292.1392 -PotEng = -3970.9258 E_bond = 0.2939 E_angle = 0.4401 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.1185 -E_coul = 27004.0540 E_long = -31742.8323 Press = 314.6023 -Volume = 10792.2928 ----------------- Step 620000 ----- CPU = 3386.4889 (sec) ---------------- -TotEng = -3348.3308 KinEng = 637.5839 Temp = 295.4367 -PotEng = -3985.9147 E_bond = 0.1452 E_angle = 0.3740 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.1669 -E_coul = 27038.4069 E_long = -31743.0076 Press = -165.5137 -Volume = 10706.4732 ----------------- Step 625000 ----- CPU = 3413.8562 (sec) ---------------- -TotEng = -3247.7287 KinEng = 655.3651 Temp = 303.6760 -PotEng = -3903.0938 E_bond = 0.1469 E_angle = 0.2210 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.1698 -E_coul = 27079.8314 E_long = -31740.4630 Press = 580.8358 -Volume = 11034.1533 ----------------- Step 630000 ----- CPU = 3441.4492 (sec) ---------------- -TotEng = -3293.9487 KinEng = 672.4288 Temp = 311.5828 -PotEng = -3966.3775 E_bond = 0.4280 E_angle = 0.3646 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.1671 -E_coul = 27089.7904 E_long = -31741.1277 Press = -1091.5064 -Volume = 10809.5556 ----------------- Step 635000 ----- CPU = 3468.9076 (sec) ---------------- -TotEng = -3313.4898 KinEng = 645.0388 Temp = 298.8911 -PotEng = -3958.5286 E_bond = 0.1279 E_angle = 0.3813 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3884 -E_coul = 27036.7635 E_long = -31741.1898 Press = 31.2861 -Volume = 10911.0525 ----------------- Step 640000 ----- CPU = 3496.9337 (sec) ---------------- -TotEng = -3278.1536 KinEng = 647.0402 Temp = 299.8185 -PotEng = -3925.1938 E_bond = 0.2117 E_angle = 0.4393 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.4737 -E_coul = 27061.7888 E_long = -31741.1073 Press = 343.7501 -Volume = 10932.8124 ----------------- Step 645000 ----- CPU = 3524.4680 (sec) ---------------- -TotEng = -3361.4993 KinEng = 644.3978 Temp = 298.5941 -PotEng = -4005.8971 E_bond = 0.0079 E_angle = 0.3598 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.6783 -E_coul = 26931.2880 E_long = -31744.2311 Press = 1053.4593 -Volume = 10865.1515 ----------------- Step 650000 ----- CPU = 3551.5884 (sec) ---------------- -TotEng = -3283.6188 KinEng = 674.7326 Temp = 312.6503 -PotEng = -3958.3514 E_bond = 0.2257 E_angle = 0.8053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8413 -E_coul = 27060.2325 E_long = -31741.4562 Press = -697.0970 -Volume = 11107.2993 ----------------- Step 655000 ----- CPU = 3579.1421 (sec) ---------------- -TotEng = -3316.5139 KinEng = 655.5287 Temp = 303.7518 -PotEng = -3972.0426 E_bond = 0.2129 E_angle = 0.6103 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8925 -E_coul = 27040.9360 E_long = -31741.6943 Press = -492.0149 -Volume = 11043.6474 ----------------- Step 660000 ----- CPU = 3606.8773 (sec) ---------------- -TotEng = -3292.1566 KinEng = 659.9022 Temp = 305.7783 -PotEng = -3952.0588 E_bond = 0.1487 E_angle = 0.5750 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.5324 -E_coul = 27071.8792 E_long = -31740.1941 Press = -581.1211 -Volume = 11003.9299 ----------------- Step 665000 ----- CPU = 3634.8881 (sec) ---------------- -TotEng = -3315.9105 KinEng = 677.3543 Temp = 313.8651 -PotEng = -3993.2648 E_bond = 0.1038 E_angle = 0.5627 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8832 -E_coul = 26972.6092 E_long = -31740.4236 Press = 444.7881 -Volume = 10902.4248 ----------------- Step 670000 ----- CPU = 3663.1199 (sec) ---------------- -TotEng = -3324.4325 KinEng = 639.6995 Temp = 296.4170 -PotEng = -3964.1320 E_bond = 0.2510 E_angle = 0.9557 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6892 -E_coul = 27046.6516 E_long = -31741.6794 Press = -681.2624 -Volume = 11085.7159 ----------------- Step 675000 ----- CPU = 3690.5530 (sec) ---------------- -TotEng = -3357.6581 KinEng = 625.8320 Temp = 289.9913 -PotEng = -3983.4901 E_bond = 0.1613 E_angle = 0.2855 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1425 -E_coul = 27005.8905 E_long = -31738.9698 Press = -577.6325 -Volume = 11165.3078 ----------------- Step 680000 ----- CPU = 3718.2848 (sec) ---------------- -TotEng = -3364.6152 KinEng = 631.6617 Temp = 292.6926 -PotEng = -3996.2770 E_bond = 0.0266 E_angle = 0.4878 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.7767 -E_coul = 26990.3070 E_long = -31738.8750 Press = -277.9289 -Volume = 11031.2721 ----------------- Step 685000 ----- CPU = 3745.6669 (sec) ---------------- -TotEng = -3348.5149 KinEng = 638.2363 Temp = 295.7390 -PotEng = -3986.7511 E_bond = 0.1018 E_angle = 0.9361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.1333 -E_coul = 27028.8488 E_long = -31740.7711 Press = -871.2208 -Volume = 11008.6192 ----------------- Step 690000 ----- CPU = 3773.2032 (sec) ---------------- -TotEng = -3341.8731 KinEng = 614.7573 Temp = 284.8596 -PotEng = -3956.6304 E_bond = 0.1031 E_angle = 0.9169 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.6494 -E_coul = 27015.3300 E_long = -31739.6298 Press = 544.5061 -Volume = 10867.8735 ----------------- Step 695000 ----- CPU = 3800.8303 (sec) ---------------- -TotEng = -3279.0958 KinEng = 635.9007 Temp = 294.6568 -PotEng = -3914.9965 E_bond = 0.7932 E_angle = 0.4661 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.7954 -E_coul = 27116.9129 E_long = -31736.9642 Press = -693.2302 -Volume = 10950.1796 +---------------- Step 600000 ----- CPU = 6485.0727 (sec) ---------------- +TotEng = -3312.5902 KinEng = 642.6413 Temp = 297.7801 +PotEng = -3955.2315 E_bond = 0.1468 E_angle = 0.5512 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.3702 +E_coul = 27077.6059 E_long = -31789.9057 Press = 578.6087 +Volume = 10691.7811 +---------------- Step 605000 ----- CPU = 6538.0633 (sec) ---------------- +TotEng = -3256.2626 KinEng = 656.2006 Temp = 304.0631 +PotEng = -3912.4632 E_bond = 0.0802 E_angle = 0.7888 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.6261 +E_coul = 27130.8257 E_long = -31787.7840 Press = 464.3705 +Volume = 10870.1168 +---------------- Step 610000 ----- CPU = 6589.3915 (sec) ---------------- +TotEng = -3334.3628 KinEng = 638.7679 Temp = 295.9853 +PotEng = -3973.1307 E_bond = 0.1425 E_angle = 0.8561 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.7254 +E_coul = 27030.8811 E_long = -31787.7358 Press = 854.9399 +Volume = 10845.7149 +---------------- Step 615000 ----- CPU = 6640.0166 (sec) ---------------- +TotEng = -3336.3545 KinEng = 644.1975 Temp = 298.5012 +PotEng = -3980.5519 E_bond = 0.1820 E_angle = 1.3358 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.5984 +E_coul = 27018.0799 E_long = -31789.7481 Press = 573.4123 +Volume = 10914.7569 +---------------- Step 620000 ----- CPU = 6691.6755 (sec) ---------------- +TotEng = -3360.5037 KinEng = 633.2530 Temp = 293.4299 +PotEng = -3993.7567 E_bond = 0.1685 E_angle = 0.7203 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.1814 +E_coul = 27032.2732 E_long = -31791.1001 Press = 396.2593 +Volume = 10791.9488 +---------------- Step 625000 ----- CPU = 6747.5884 (sec) ---------------- +TotEng = -3255.7498 KinEng = 626.9309 Temp = 290.5004 +PotEng = -3882.6807 E_bond = 0.1258 E_angle = 0.8427 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9868 +E_coul = 27170.9558 E_long = -31786.5919 Press = 316.0485 +Volume = 11087.7923 +---------------- Step 630000 ----- CPU = 6803.3558 (sec) ---------------- +TotEng = -3263.9094 KinEng = 639.6385 Temp = 296.3888 +PotEng = -3903.5479 E_bond = 0.1016 E_angle = 1.0630 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.3997 +E_coul = 27173.3170 E_long = -31784.4292 Press = -515.4023 +Volume = 10967.1216 +---------------- Step 635000 ----- CPU = 6858.6614 (sec) ---------------- +TotEng = -3282.1650 KinEng = 648.7653 Temp = 300.6178 +PotEng = -3930.9303 E_bond = 0.2893 E_angle = 0.6347 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5872 +E_coul = 27103.6105 E_long = -31784.0520 Press = 118.8197 +Volume = 10985.7215 +---------------- Step 640000 ----- CPU = 6914.7564 (sec) ---------------- +TotEng = -3274.2724 KinEng = 652.9556 Temp = 302.5595 +PotEng = -3927.2280 E_bond = 0.1297 E_angle = 0.6619 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7617 +E_coul = 27112.4668 E_long = -31789.2481 Press = 268.2855 +Volume = 10921.0010 +---------------- Step 645000 ----- CPU = 6972.1109 (sec) ---------------- +TotEng = -3230.0984 KinEng = 659.6551 Temp = 305.6638 +PotEng = -3889.7534 E_bond = 0.1908 E_angle = 0.7994 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.9092 +E_coul = 27190.2788 E_long = -31785.9317 Press = -516.7425 +Volume = 11086.1122 +---------------- Step 650000 ----- CPU = 7027.5844 (sec) ---------------- +TotEng = -3238.9919 KinEng = 662.2792 Temp = 306.8798 +PotEng = -3901.2711 E_bond = 0.0882 E_angle = 0.7278 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.0127 +E_coul = 27175.4144 E_long = -31785.5142 Press = -207.9395 +Volume = 10781.6145 +---------------- Step 655000 ----- CPU = 7083.6419 (sec) ---------------- +TotEng = -3274.9027 KinEng = 637.6661 Temp = 295.4748 +PotEng = -3912.5688 E_bond = 0.1644 E_angle = 0.5176 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1404 +E_coul = 27120.0518 E_long = -31789.4430 Press = 831.4166 +Volume = 10846.3104 +---------------- Step 660000 ----- CPU = 7138.8375 (sec) ---------------- +TotEng = -3298.2850 KinEng = 641.7470 Temp = 297.3658 +PotEng = -3940.0320 E_bond = 0.1616 E_angle = 0.3926 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.9572 +E_coul = 27028.8222 E_long = -31788.3656 Press = 1806.7328 +Volume = 10783.4843 +---------------- Step 665000 ----- CPU = 7193.9505 (sec) ---------------- +TotEng = -3354.1884 KinEng = 649.3721 Temp = 300.8990 +PotEng = -4003.5605 E_bond = 0.0815 E_angle = 0.7585 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.7359 +E_coul = 26985.6009 E_long = -31786.7372 Press = 776.4425 +Volume = 10926.9134 +---------------- Step 670000 ----- CPU = 7246.1816 (sec) ---------------- +TotEng = -3296.1787 KinEng = 640.7396 Temp = 296.8990 +PotEng = -3936.9183 E_bond = 0.1113 E_angle = 1.2198 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.1708 +E_coul = 27145.7941 E_long = -31789.2143 Press = -525.2590 +Volume = 10960.0221 +---------------- Step 675000 ----- CPU = 7296.1303 (sec) ---------------- +TotEng = -3285.7964 KinEng = 651.7352 Temp = 301.9940 +PotEng = -3937.5316 E_bond = 0.5046 E_angle = 0.7384 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.2954 +E_coul = 27133.4894 E_long = -31787.5594 Press = -173.9906 +Volume = 10971.2016 +---------------- Step 680000 ----- CPU = 7348.3385 (sec) ---------------- +TotEng = -3308.1470 KinEng = 660.0604 Temp = 305.8516 +PotEng = -3968.2075 E_bond = 0.0630 E_angle = 0.3163 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 829.6179 +E_coul = 26988.5720 E_long = -31786.7767 Press = 1713.0772 +Volume = 10878.7019 +---------------- Step 685000 ----- CPU = 7402.8254 (sec) ---------------- +TotEng = -3294.9893 KinEng = 666.4552 Temp = 308.8148 +PotEng = -3961.4446 E_bond = 0.1258 E_angle = 0.7508 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.9787 +E_coul = 27058.5718 E_long = -31787.8716 Press = 217.4679 +Volume = 10945.3597 +---------------- Step 690000 ----- CPU = 7458.3085 (sec) ---------------- +TotEng = -3366.2558 KinEng = 595.3470 Temp = 275.8655 +PotEng = -3961.6029 E_bond = 0.2823 E_angle = 0.6159 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.9870 +E_coul = 27026.9054 E_long = -31787.3934 Press = 954.9495 +Volume = 10823.8955 +---------------- Step 695000 ----- CPU = 7513.3132 (sec) ---------------- +TotEng = -3387.7535 KinEng = 649.7924 Temp = 301.0938 +PotEng = -4037.5459 E_bond = 0.6124 E_angle = 0.3745 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.0854 +E_coul = 26971.5725 E_long = -31791.1906 Press = -188.5178 +Volume = 11004.7668 adapt lambda = 0.35 q1 = -0.084 q2 = 0.021 ----------------- Step 700000 ----- CPU = 3828.6275 (sec) ---------------- -TotEng = -3254.6256 KinEng = 668.2978 Temp = 309.6686 -PotEng = -3922.9234 E_bond = 0.2345 E_angle = 1.0135 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.2890 -E_coul = 27103.8971 E_long = -31741.3575 Press = -632.9749 -Volume = 11184.8590 ----------------- Step 705000 ----- CPU = 3854.5761 (sec) ---------------- -TotEng = -3282.0044 KinEng = 658.5982 Temp = 305.1741 -PotEng = -3940.6026 E_bond = 0.0569 E_angle = 0.7481 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.6578 -E_coul = 27078.7929 E_long = -31741.8582 Press = -182.7841 -Volume = 10963.4892 ----------------- Step 710000 ----- CPU = 3880.7820 (sec) ---------------- -TotEng = -3325.2731 KinEng = 649.1653 Temp = 300.8032 -PotEng = -3974.4384 E_bond = 0.1374 E_angle = 0.5284 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.0459 -E_coul = 27055.8553 E_long = -31741.0054 Press = -1359.1013 -Volume = 11371.8438 ----------------- Step 715000 ----- CPU = 3906.5521 (sec) ---------------- -TotEng = -3288.5217 KinEng = 636.9549 Temp = 295.1452 -PotEng = -3925.4766 E_bond = 0.4335 E_angle = 0.6991 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0278 -E_coul = 27073.0037 E_long = -31740.6406 Press = 167.9968 -Volume = 11065.7749 ----------------- Step 720000 ----- CPU = 3933.3134 (sec) ---------------- -TotEng = -3273.8844 KinEng = 620.5368 Temp = 287.5376 -PotEng = -3894.4213 E_bond = 0.1645 E_angle = 0.6186 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.7891 -E_coul = 27155.5548 E_long = -31742.5483 Press = -390.2490 -Volume = 10948.7648 ----------------- Step 725000 ----- CPU = 3961.0548 (sec) ---------------- -TotEng = -3343.0241 KinEng = 643.6327 Temp = 298.2395 -PotEng = -3986.6568 E_bond = 0.2494 E_angle = 0.4745 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.8214 -E_coul = 26982.9197 E_long = -31738.1219 Press = 118.8831 -Volume = 10957.1827 ----------------- Step 730000 ----- CPU = 3988.6535 (sec) ---------------- -TotEng = -3321.4400 KinEng = 648.6319 Temp = 300.5560 -PotEng = -3970.0719 E_bond = 0.2101 E_angle = 0.4767 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.4587 -E_coul = 27070.3008 E_long = -31741.5183 Press = -781.4056 -Volume = 10914.1696 ----------------- Step 735000 ----- CPU = 4016.0049 (sec) ---------------- -TotEng = -3305.5514 KinEng = 651.5832 Temp = 301.9236 -PotEng = -3957.1346 E_bond = 0.1128 E_angle = 0.8400 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.7278 -E_coul = 26995.7407 E_long = -31741.5558 Press = 734.3209 -Volume = 11021.6955 ----------------- Step 740000 ----- CPU = 4043.8550 (sec) ---------------- -TotEng = -3294.0792 KinEng = 634.8265 Temp = 294.1590 -PotEng = -3928.9058 E_bond = 0.1203 E_angle = 0.4170 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.4648 -E_coul = 27100.3080 E_long = -31739.2158 Press = -682.8374 -Volume = 11124.4109 ----------------- Step 745000 ----- CPU = 4071.5995 (sec) ---------------- -TotEng = -3345.7181 KinEng = 631.9611 Temp = 292.8313 -PotEng = -3977.6793 E_bond = 0.2582 E_angle = 0.4183 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6989 -E_coul = 27046.1988 E_long = -31743.2535 Press = -935.5322 -Volume = 11103.3861 ----------------- Step 750000 ----- CPU = 4099.0378 (sec) ---------------- -TotEng = -3300.0624 KinEng = 645.9597 Temp = 299.3178 -PotEng = -3946.0220 E_bond = 0.1103 E_angle = 0.9901 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 650.0242 -E_coul = 27142.2460 E_long = -31739.3926 Press = -1742.4544 -Volume = 10934.3898 ----------------- Step 755000 ----- CPU = 4126.4265 (sec) ---------------- -TotEng = -3282.6041 KinEng = 642.1315 Temp = 297.5439 -PotEng = -3924.7356 E_bond = 0.2027 E_angle = 0.7823 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.0244 -E_coul = 26999.1814 E_long = -31740.9263 Press = 1258.3790 -Volume = 11235.3073 ----------------- Step 760000 ----- CPU = 4153.9824 (sec) ---------------- -TotEng = -3232.3453 KinEng = 649.2725 Temp = 300.8529 -PotEng = -3881.6178 E_bond = 0.5102 E_angle = 0.6134 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3421 -E_coul = 27108.9748 E_long = -31736.0583 Press = 217.5993 -Volume = 11197.9486 ----------------- Step 765000 ----- CPU = 4181.2667 (sec) ---------------- -TotEng = -3307.8064 KinEng = 651.3492 Temp = 301.8152 -PotEng = -3959.1557 E_bond = 0.0214 E_angle = 0.4790 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.0834 -E_coul = 27000.5927 E_long = -31739.3322 Press = 751.2315 -Volume = 10962.6179 ----------------- Step 770000 ----- CPU = 4208.3551 (sec) ---------------- -TotEng = -3309.4154 KinEng = 645.4747 Temp = 299.0931 -PotEng = -3954.8901 E_bond = 0.1936 E_angle = 1.1504 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.0530 -E_coul = 27047.8759 E_long = -31741.1630 Press = 96.7682 -Volume = 10890.9232 ----------------- Step 775000 ----- CPU = 4236.0568 (sec) ---------------- -TotEng = -3252.9124 KinEng = 663.9265 Temp = 307.6431 -PotEng = -3916.8389 E_bond = 0.4822 E_angle = 0.3450 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.4230 -E_coul = 27089.7668 E_long = -31740.8558 Press = 110.9046 -Volume = 10967.6785 ----------------- Step 780000 ----- CPU = 4263.4871 (sec) ---------------- -TotEng = -3338.2424 KinEng = 652.4462 Temp = 302.3234 -PotEng = -3990.6886 E_bond = 0.2195 E_angle = 0.7588 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.7758 -E_coul = 26955.3918 E_long = -31739.8345 Press = 222.3525 -Volume = 11152.0733 ----------------- Step 785000 ----- CPU = 4291.1102 (sec) ---------------- -TotEng = -3400.7786 KinEng = 653.0691 Temp = 302.6121 -PotEng = -4053.8478 E_bond = 0.0774 E_angle = 0.3908 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.8152 -E_coul = 26896.1508 E_long = -31740.2820 Press = 220.9963 -Volume = 10926.1927 ----------------- Step 790000 ----- CPU = 4319.1526 (sec) ---------------- -TotEng = -3317.6838 KinEng = 655.6294 Temp = 303.7985 -PotEng = -3973.3132 E_bond = 0.1476 E_angle = 0.4725 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3983 -E_coul = 27031.2945 E_long = -31741.6261 Press = -335.7418 -Volume = 10901.0166 ----------------- Step 795000 ----- CPU = 4347.0843 (sec) ---------------- -TotEng = -3363.3917 KinEng = 632.6070 Temp = 293.1306 -PotEng = -3995.9987 E_bond = 0.0893 E_angle = 0.8776 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.5159 -E_coul = 27017.7316 E_long = -31742.2131 Press = -406.5953 -Volume = 10765.5417 +---------------- Step 700000 ----- CPU = 7568.9364 (sec) ---------------- +TotEng = -3217.0031 KinEng = 679.2256 Temp = 314.7322 +PotEng = -3896.2288 E_bond = 0.1493 E_angle = 1.3250 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2405 +E_coul = 27132.7499 E_long = -31788.6935 Press = 912.2805 +Volume = 10846.6258 +---------------- Step 705000 ----- CPU = 7620.0116 (sec) ---------------- +TotEng = -3294.0433 KinEng = 677.6658 Temp = 314.0095 +PotEng = -3971.7091 E_bond = 0.1268 E_angle = 0.3780 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.5086 +E_coul = 27083.7339 E_long = -31788.4563 Press = -243.7789 +Volume = 10906.5036 +---------------- Step 710000 ----- CPU = 7671.6388 (sec) ---------------- +TotEng = -3304.9648 KinEng = 633.7775 Temp = 293.6730 +PotEng = -3938.7424 E_bond = 0.2731 E_angle = 0.7729 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2525 +E_coul = 27131.1767 E_long = -31788.2176 Press = -496.9016 +Volume = 11094.7687 +---------------- Step 715000 ----- CPU = 7720.6541 (sec) ---------------- +TotEng = -3297.2758 KinEng = 636.0344 Temp = 294.7187 +PotEng = -3933.3102 E_bond = 0.3507 E_angle = 0.4682 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.7741 +E_coul = 27082.0674 E_long = -31788.9706 Press = 909.3768 +Volume = 10717.7334 +---------------- Step 720000 ----- CPU = 7772.0946 (sec) ---------------- +TotEng = -3358.4279 KinEng = 634.5487 Temp = 294.0303 +PotEng = -3992.9767 E_bond = 0.1228 E_angle = 0.6535 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.6249 +E_coul = 27033.2363 E_long = -31788.6142 Press = -203.7061 +Volume = 11062.9813 +---------------- Step 725000 ----- CPU = 7827.8315 (sec) ---------------- +TotEng = -3273.7622 KinEng = 648.0850 Temp = 300.3026 +PotEng = -3921.8473 E_bond = 0.0643 E_angle = 1.0307 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 830.8892 +E_coul = 27032.3411 E_long = -31786.1726 Press = 1973.2144 +Volume = 10860.9264 +---------------- Step 730000 ----- CPU = 7874.9146 (sec) ---------------- +TotEng = -3341.8103 KinEng = 637.5900 Temp = 295.4396 +PotEng = -3979.4003 E_bond = 0.1386 E_angle = 0.9444 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.7774 +E_coul = 27028.7653 E_long = -31791.0260 Press = 256.4915 +Volume = 11163.4479 +---------------- Step 735000 ----- CPU = 7930.9346 (sec) ---------------- +TotEng = -3289.0544 KinEng = 647.7259 Temp = 300.1362 +PotEng = -3936.7804 E_bond = 0.3410 E_angle = 0.7877 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.1750 +E_coul = 27143.7249 E_long = -31788.8090 Press = -875.2039 +Volume = 11212.8630 +---------------- Step 740000 ----- CPU = 7985.0603 (sec) ---------------- +TotEng = -3358.1822 KinEng = 644.4884 Temp = 298.6360 +PotEng = -4002.6706 E_bond = 0.2206 E_angle = 0.3686 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.7510 +E_coul = 27019.5482 E_long = -31789.5590 Press = -296.8295 +Volume = 11087.4974 +---------------- Step 745000 ----- CPU = 8040.6277 (sec) ---------------- +TotEng = -3322.8226 KinEng = 640.4921 Temp = 296.7843 +PotEng = -3963.3148 E_bond = 0.5264 E_angle = 0.6981 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.9409 +E_coul = 27108.3969 E_long = -31790.8771 Press = -873.1344 +Volume = 11036.6057 +---------------- Step 750000 ----- CPU = 8097.3819 (sec) ---------------- +TotEng = -3261.5080 KinEng = 656.8743 Temp = 304.3753 +PotEng = -3918.3823 E_bond = 0.1153 E_angle = 1.5260 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9149 +E_coul = 27126.5088 E_long = -31786.4472 Press = 279.7475 +Volume = 11018.0680 +---------------- Step 755000 ----- CPU = 8153.2470 (sec) ---------------- +TotEng = -3358.9061 KinEng = 612.3912 Temp = 283.7632 +PotEng = -3971.2973 E_bond = 0.1262 E_angle = 1.0987 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 673.8608 +E_coul = 27141.5018 E_long = -31787.8849 Press = -1651.4391 +Volume = 11149.7921 +---------------- Step 760000 ----- CPU = 8208.8540 (sec) ---------------- +TotEng = -3322.4022 KinEng = 626.7835 Temp = 290.4321 +PotEng = -3949.1857 E_bond = 0.5796 E_angle = 0.8296 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0486 +E_coul = 27072.9916 E_long = -31788.6352 Press = 416.4106 +Volume = 10915.9107 +---------------- Step 765000 ----- CPU = 8263.0394 (sec) ---------------- +TotEng = -3312.1873 KinEng = 661.6537 Temp = 306.5899 +PotEng = -3973.8410 E_bond = 0.2456 E_angle = 0.3815 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.7960 +E_coul = 27055.0157 E_long = -31788.2798 Press = 368.4283 +Volume = 10859.9959 +---------------- Step 770000 ----- CPU = 8318.6818 (sec) ---------------- +TotEng = -3340.0380 KinEng = 631.4028 Temp = 292.5726 +PotEng = -3971.4409 E_bond = 0.1195 E_angle = 0.7137 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5057 +E_coul = 27041.6851 E_long = -31786.4649 Press = 85.3901 +Volume = 11129.1839 +---------------- Step 775000 ----- CPU = 8374.4903 (sec) ---------------- +TotEng = -3297.4967 KinEng = 651.8676 Temp = 302.0554 +PotEng = -3949.3643 E_bond = 0.1697 E_angle = 0.6461 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.2546 +E_coul = 27044.5097 E_long = -31782.9444 Press = 874.4362 +Volume = 11071.9584 +---------------- Step 780000 ----- CPU = 8430.1874 (sec) ---------------- +TotEng = -3258.9155 KinEng = 658.9523 Temp = 305.3382 +PotEng = -3917.8677 E_bond = 0.5309 E_angle = 0.5200 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.0800 +E_coul = 27148.9348 E_long = -31785.9335 Press = -513.2991 +Volume = 11125.6528 +---------------- Step 785000 ----- CPU = 8485.0735 (sec) ---------------- +TotEng = -3282.6124 KinEng = 661.2103 Temp = 306.3845 +PotEng = -3943.8227 E_bond = 0.3054 E_angle = 0.6742 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 661.9576 +E_coul = 27180.7269 E_long = -31787.4869 Press = -1814.9670 +Volume = 11195.7901 +---------------- Step 790000 ----- CPU = 8539.5807 (sec) ---------------- +TotEng = -3306.8918 KinEng = 659.1126 Temp = 305.4125 +PotEng = -3966.0044 E_bond = 0.3251 E_angle = 0.5274 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2890 +E_coul = 27052.5946 E_long = -31785.7406 Press = 725.9066 +Volume = 10798.9775 +---------------- Step 795000 ----- CPU = 8595.7551 (sec) ---------------- +TotEng = -3384.9481 KinEng = 611.3216 Temp = 283.2676 +PotEng = -3996.2697 E_bond = 0.1681 E_angle = 0.2993 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.2936 +E_coul = 27083.0548 E_long = -31787.0856 Press = -864.2662 +Volume = 10780.9654 adapt lambda = 0.4 q1 = -0.096 q2 = 0.024 ----------------- Step 800000 ----- CPU = 4375.2079 (sec) ---------------- -TotEng = -3295.8997 KinEng = 628.3422 Temp = 291.1544 -PotEng = -3924.2419 E_bond = 0.2015 E_angle = 0.6714 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9875 -E_coul = 27069.5538 E_long = -31740.6562 Press = 692.4784 -Volume = 10823.4229 ----------------- Step 805000 ----- CPU = 4401.0098 (sec) ---------------- -TotEng = -3323.2636 KinEng = 664.7886 Temp = 308.0426 -PotEng = -3988.0523 E_bond = 0.1334 E_angle = 0.5692 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.6991 -E_coul = 27015.5363 E_long = -31739.9904 Press = -481.7047 -Volume = 11026.3337 ----------------- Step 810000 ----- CPU = 4426.5517 (sec) ---------------- -TotEng = -3278.6951 KinEng = 667.7359 Temp = 309.4082 -PotEng = -3946.4309 E_bond = 0.1805 E_angle = 0.5254 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.5715 -E_coul = 26983.9181 E_long = -31741.6264 Press = 1299.2931 -Volume = 11001.6509 ----------------- Step 815000 ----- CPU = 4452.3651 (sec) ---------------- -TotEng = -3257.9003 KinEng = 671.1292 Temp = 310.9806 -PotEng = -3929.0295 E_bond = 0.1000 E_angle = 0.3849 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.8073 -E_coul = 27092.2983 E_long = -31741.6200 Press = 178.2868 -Volume = 10701.7803 ----------------- Step 820000 ----- CPU = 4478.5726 (sec) ---------------- -TotEng = -3305.8631 KinEng = 638.1402 Temp = 295.6945 -PotEng = -3944.0033 E_bond = 0.1338 E_angle = 0.4717 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9360 -E_coul = 27063.9776 E_long = -31739.5224 Press = 47.8557 -Volume = 10719.1907 ----------------- Step 825000 ----- CPU = 4506.3233 (sec) ---------------- -TotEng = -3357.1547 KinEng = 611.6910 Temp = 283.4388 -PotEng = -3968.8457 E_bond = 0.0944 E_angle = 0.5477 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.1870 -E_coul = 27018.1409 E_long = -31738.8157 Press = -395.8383 -Volume = 11284.4425 ----------------- Step 830000 ----- CPU = 4534.2517 (sec) ---------------- -TotEng = -3266.4824 KinEng = 658.6785 Temp = 305.2113 -PotEng = -3925.1609 E_bond = 0.0743 E_angle = 0.7380 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9597 -E_coul = 27041.7963 E_long = -31740.7291 Press = 883.0743 -Volume = 10984.3709 ----------------- Step 835000 ----- CPU = 4560.8838 (sec) ---------------- -TotEng = -3308.1382 KinEng = 665.3740 Temp = 308.3138 -PotEng = -3973.5121 E_bond = 0.1360 E_angle = 0.7309 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0534 -E_coul = 27006.2482 E_long = -31739.6807 Press = 196.5362 -Volume = 10947.9992 ----------------- Step 840000 ----- CPU = 4588.0338 (sec) ---------------- -TotEng = -3283.5004 KinEng = 650.9144 Temp = 301.6137 -PotEng = -3934.4148 E_bond = 0.2081 E_angle = 0.7955 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.7854 -E_coul = 27087.5249 E_long = -31741.7287 Press = -477.6416 -Volume = 11120.0367 ----------------- Step 845000 ----- CPU = 4615.0949 (sec) ---------------- -TotEng = -3312.8693 KinEng = 630.2295 Temp = 292.0289 -PotEng = -3943.0988 E_bond = 0.1760 E_angle = 0.6557 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.4113 -E_coul = 27000.1627 E_long = -31741.5044 Press = 1105.7072 -Volume = 10927.7684 ----------------- Step 850000 ----- CPU = 4641.9823 (sec) ---------------- -TotEng = -3271.1785 KinEng = 640.5996 Temp = 296.8341 -PotEng = -3911.7782 E_bond = 0.0409 E_angle = 0.8462 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.3966 -E_coul = 27094.4270 E_long = -31741.4889 Press = 333.7361 -Volume = 10875.3324 ----------------- Step 855000 ----- CPU = 4668.7432 (sec) ---------------- -TotEng = -3316.5090 KinEng = 631.4310 Temp = 292.5857 -PotEng = -3947.9401 E_bond = 0.1682 E_angle = 0.4684 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.0201 -E_coul = 27054.4357 E_long = -31742.0325 Press = -8.6594 -Volume = 10890.9295 ----------------- Step 860000 ----- CPU = 4696.2166 (sec) ---------------- -TotEng = -3295.4211 KinEng = 633.6496 Temp = 293.6137 -PotEng = -3929.0707 E_bond = 0.1376 E_angle = 0.6826 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4032 -E_coul = 27051.2774 E_long = -31740.5715 Press = 531.8652 -Volume = 10927.1754 ----------------- Step 865000 ----- CPU = 4723.0967 (sec) ---------------- -TotEng = -3293.9264 KinEng = 621.8492 Temp = 288.1458 -PotEng = -3915.7756 E_bond = 0.1743 E_angle = 0.3565 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.8294 -E_coul = 27054.5980 E_long = -31740.7337 Press = 1082.5481 -Volume = 10850.0861 ----------------- Step 870000 ----- CPU = 4750.2165 (sec) ---------------- -TotEng = -3307.6216 KinEng = 636.2562 Temp = 294.8215 -PotEng = -3943.8778 E_bond = 0.1517 E_angle = 1.3250 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.4389 -E_coul = 27028.4181 E_long = -31738.2115 Press = 808.6917 -Volume = 10691.0926 ----------------- Step 875000 ----- CPU = 4777.2177 (sec) ---------------- -TotEng = -3296.9563 KinEng = 664.9581 Temp = 308.1211 -PotEng = -3961.9144 E_bond = 0.2867 E_angle = 1.2224 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.1514 -E_coul = 27049.8516 E_long = -31742.4266 Press = -307.4028 -Volume = 10970.6108 ----------------- Step 880000 ----- CPU = 4804.3852 (sec) ---------------- -TotEng = -3279.5100 KinEng = 645.1112 Temp = 298.9246 -PotEng = -3924.6212 E_bond = 0.2457 E_angle = 0.5266 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.3849 -E_coul = 27087.3690 E_long = -31738.1474 Press = 383.9678 -Volume = 10797.1570 ----------------- Step 885000 ----- CPU = 4831.9382 (sec) ---------------- -TotEng = -3319.1889 KinEng = 663.9759 Temp = 307.6660 -PotEng = -3983.1649 E_bond = 0.2428 E_angle = 0.7806 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9397 -E_coul = 27026.0305 E_long = -31741.1585 Press = -95.8475 -Volume = 10727.7151 ----------------- Step 890000 ----- CPU = 4858.9915 (sec) ---------------- -TotEng = -3285.5032 KinEng = 650.8237 Temp = 301.5717 -PotEng = -3936.3270 E_bond = 0.6665 E_angle = 0.5438 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.3567 -E_coul = 27089.5427 E_long = -31740.4366 Press = -396.3907 -Volume = 11032.7314 ----------------- Step 895000 ----- CPU = 4886.3612 (sec) ---------------- -TotEng = -3344.7326 KinEng = 628.9205 Temp = 291.4223 -PotEng = -3973.6530 E_bond = 0.2088 E_angle = 1.1147 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.7918 -E_coul = 27008.0984 E_long = -31742.8668 Press = 33.9701 -Volume = 10969.9957 +---------------- Step 800000 ----- CPU = 8651.6318 (sec) ---------------- +TotEng = -3277.3901 KinEng = 662.0178 Temp = 306.7586 +PotEng = -3939.4079 E_bond = 0.2345 E_angle = 0.6891 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.9246 +E_coul = 27074.2265 E_long = -31789.4825 Press = 675.9480 +Volume = 10952.0507 +---------------- Step 805000 ----- CPU = 8702.9510 (sec) ---------------- +TotEng = -3319.4741 KinEng = 654.0524 Temp = 303.0677 +PotEng = -3973.5265 E_bond = 0.4642 E_angle = 0.5009 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.5197 +E_coul = 27009.1691 E_long = -31789.1803 Press = 1232.1617 +Volume = 10910.8688 +---------------- Step 810000 ----- CPU = 8753.5035 (sec) ---------------- +TotEng = -3276.7631 KinEng = 655.7413 Temp = 303.8503 +PotEng = -3932.5044 E_bond = 0.3204 E_angle = 0.6235 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.0267 +E_coul = 27099.4852 E_long = -31789.9603 Press = 691.8649 +Volume = 10914.0041 +---------------- Step 815000 ----- CPU = 8805.5818 (sec) ---------------- +TotEng = -3307.4804 KinEng = 649.5808 Temp = 300.9957 +PotEng = -3957.0612 E_bond = 0.2799 E_angle = 1.1854 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6243 +E_coul = 27117.4942 E_long = -31788.6450 Press = -494.3504 +Volume = 10868.0888 +---------------- Step 820000 ----- CPU = 8855.8408 (sec) ---------------- +TotEng = -3340.4419 KinEng = 621.1159 Temp = 287.8060 +PotEng = -3961.5578 E_bond = 0.4558 E_angle = 0.5496 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.4666 +E_coul = 27080.8048 E_long = -31787.8347 Press = 187.3428 +Volume = 10855.6817 +---------------- Step 825000 ----- CPU = 8911.1444 (sec) ---------------- +TotEng = -3339.9061 KinEng = 609.3683 Temp = 282.3625 +PotEng = -3949.2744 E_bond = 0.3393 E_angle = 1.1833 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2929 +E_coul = 27102.2996 E_long = -31786.3895 Press = -399.6884 +Volume = 11007.9623 +---------------- Step 830000 ----- CPU = 8967.2117 (sec) ---------------- +TotEng = -3278.1011 KinEng = 651.4432 Temp = 301.8587 +PotEng = -3929.5442 E_bond = 0.1625 E_angle = 0.6956 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.7619 +E_coul = 27075.5275 E_long = -31787.6917 Press = 1181.6833 +Volume = 10802.5414 +---------------- Step 835000 ----- CPU = 9021.6502 (sec) ---------------- +TotEng = -3296.6351 KinEng = 644.4004 Temp = 298.5953 +PotEng = -3941.0355 E_bond = 0.0947 E_angle = 1.4128 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1812 +E_coul = 27144.0837 E_long = -31788.8079 Press = -406.6592 +Volume = 10743.9067 +---------------- Step 840000 ----- CPU = 9077.9908 (sec) ---------------- +TotEng = -3269.0157 KinEng = 657.7252 Temp = 304.7696 +PotEng = -3926.7410 E_bond = 0.0691 E_angle = 1.6957 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.0671 +E_coul = 27119.1369 E_long = -31789.7097 Press = 79.3467 +Volume = 10974.6819 +---------------- Step 845000 ----- CPU = 9133.5566 (sec) ---------------- +TotEng = -3291.8646 KinEng = 662.4229 Temp = 306.9464 +PotEng = -3954.2875 E_bond = 0.2699 E_angle = 0.9750 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.1744 +E_coul = 27095.2758 E_long = -31786.9826 Press = -241.3484 +Volume = 11124.4622 +---------------- Step 850000 ----- CPU = 9188.0811 (sec) ---------------- +TotEng = -3335.2613 KinEng = 645.4212 Temp = 299.0683 +PotEng = -3980.6825 E_bond = 0.4345 E_angle = 1.4760 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0980 +E_coul = 27106.5366 E_long = -31789.2277 Press = -1074.2234 +Volume = 11003.7961 +---------------- Step 855000 ----- CPU = 9242.2800 (sec) ---------------- +TotEng = -3268.5906 KinEng = 656.9753 Temp = 304.4221 +PotEng = -3925.5660 E_bond = 0.3079 E_angle = 1.9022 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.3951 +E_coul = 27148.6283 E_long = -31787.7994 Press = -731.3476 +Volume = 11168.0224 +---------------- Step 860000 ----- CPU = 9297.5907 (sec) ---------------- +TotEng = -3294.4197 KinEng = 659.2255 Temp = 305.4648 +PotEng = -3953.6452 E_bond = 0.0903 E_angle = 1.9625 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3977 +E_coul = 27096.3623 E_long = -31787.4580 Press = -296.8278 +Volume = 11042.7100 +---------------- Step 865000 ----- CPU = 9353.1797 (sec) ---------------- +TotEng = -3260.6872 KinEng = 674.0183 Temp = 312.3193 +PotEng = -3934.7055 E_bond = 0.2464 E_angle = 1.7157 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.7474 +E_coul = 27069.4711 E_long = -31788.8861 Press = 1225.3801 +Volume = 10869.7333 +---------------- Step 870000 ----- CPU = 9408.2186 (sec) ---------------- +TotEng = -3340.2901 KinEng = 627.5866 Temp = 290.8043 +PotEng = -3967.8768 E_bond = 0.2520 E_angle = 1.2245 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9125 +E_coul = 27102.7777 E_long = -31791.0435 Press = -458.0254 +Volume = 10894.7827 +---------------- Step 875000 ----- CPU = 9463.4014 (sec) ---------------- +TotEng = -3392.6303 KinEng = 641.8330 Temp = 297.4056 +PotEng = -4034.4634 E_bond = 0.1902 E_angle = 1.1827 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2482 +E_coul = 27037.7537 E_long = -31790.8381 Press = -1017.9522 +Volume = 10890.8156 +---------------- Step 880000 ----- CPU = 9519.0730 (sec) ---------------- +TotEng = -3361.7052 KinEng = 640.6567 Temp = 296.8606 +PotEng = -4002.3619 E_bond = 0.1608 E_angle = 2.1361 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.5838 +E_coul = 27006.5917 E_long = -31788.8343 Press = 229.3726 +Volume = 11009.0870 +---------------- Step 885000 ----- CPU = 9574.2085 (sec) ---------------- +TotEng = -3275.8331 KinEng = 641.2676 Temp = 297.1436 +PotEng = -3917.1007 E_bond = 0.2790 E_angle = 1.6801 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.2622 +E_coul = 27076.8539 E_long = -31786.1759 Press = 1138.8214 +Volume = 11123.6040 +---------------- Step 890000 ----- CPU = 9630.2762 (sec) ---------------- +TotEng = -3356.3729 KinEng = 639.8434 Temp = 296.4837 +PotEng = -3996.2162 E_bond = 0.2238 E_angle = 0.6979 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9020 +E_coul = 27055.2476 E_long = -31788.2875 Press = -307.9895 +Volume = 10905.8936 +---------------- Step 895000 ----- CPU = 9686.5055 (sec) ---------------- +TotEng = -3333.3759 KinEng = 602.8133 Temp = 279.3251 +PotEng = -3936.1892 E_bond = 0.2143 E_angle = 1.3661 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.3233 +E_coul = 27126.9024 E_long = -31788.9953 Press = -442.9180 +Volume = 11044.0725 adapt lambda = 0.45 q1 = -0.108 q2 = 0.027 ----------------- Step 900000 ----- CPU = 4913.1180 (sec) ---------------- -TotEng = -3239.2897 KinEng = 668.0708 Temp = 309.5634 -PotEng = -3907.3606 E_bond = 0.1237 E_angle = 0.6573 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.4911 -E_coul = 27111.6303 E_long = -31741.2630 Press = 171.2113 -Volume = 10895.9177 ----------------- Step 905000 ----- CPU = 4939.0022 (sec) ---------------- -TotEng = -3285.9489 KinEng = 635.2759 Temp = 294.3673 -PotEng = -3921.2248 E_bond = 0.1935 E_angle = 0.3038 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.6785 -E_coul = 27090.5921 E_long = -31737.9927 Press = 196.3705 -Volume = 10865.4015 ----------------- Step 910000 ----- CPU = 4964.3707 (sec) ---------------- -TotEng = -3413.9167 KinEng = 606.6748 Temp = 281.1144 -PotEng = -4020.5915 E_bond = 0.1297 E_angle = 0.6005 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.6670 -E_coul = 26969.4055 E_long = -31742.3943 Press = -350.3137 -Volume = 10861.7809 ----------------- Step 915000 ----- CPU = 4989.7608 (sec) ---------------- -TotEng = -3305.7611 KinEng = 642.5704 Temp = 297.7473 -PotEng = -3948.3315 E_bond = 0.3183 E_angle = 0.9017 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2629 -E_coul = 27049.1642 E_long = -31737.9786 Press = -489.6423 -Volume = 11145.0273 ----------------- Step 920000 ----- CPU = 5014.6528 (sec) ---------------- -TotEng = -3298.5966 KinEng = 637.5812 Temp = 295.4355 -PotEng = -3936.1778 E_bond = 0.1706 E_angle = 0.4777 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.3827 -E_coul = 27070.9875 E_long = -31741.1962 Press = -301.2865 -Volume = 11101.2768 ----------------- Step 925000 ----- CPU = 5041.5259 (sec) ---------------- -TotEng = -3235.2536 KinEng = 647.0490 Temp = 299.8226 -PotEng = -3882.3026 E_bond = 0.1986 E_angle = 1.0956 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4168 -E_coul = 27148.3627 E_long = -31738.3762 Press = -311.6288 -Volume = 11040.8434 ----------------- Step 930000 ----- CPU = 5068.3708 (sec) ---------------- -TotEng = -3291.3319 KinEng = 641.6262 Temp = 297.3098 -PotEng = -3932.9581 E_bond = 0.0712 E_angle = 0.3829 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.2128 -E_coul = 27079.4993 E_long = -31741.1242 Press = -171.1573 -Volume = 10926.5265 ----------------- Step 935000 ----- CPU = 5095.1370 (sec) ---------------- -TotEng = -3295.9781 KinEng = 664.3391 Temp = 307.8343 -PotEng = -3960.3173 E_bond = 0.0133 E_angle = 0.6813 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.4537 -E_coul = 27068.4021 E_long = -31739.8677 Press = -618.5958 -Volume = 10933.5197 ----------------- Step 940000 ----- CPU = 5122.9997 (sec) ---------------- -TotEng = -3284.0760 KinEng = 653.2453 Temp = 302.6937 -PotEng = -3937.3213 E_bond = 0.1231 E_angle = 0.9628 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8460 -E_coul = 27076.1785 E_long = -31742.4316 Press = 207.6213 -Volume = 10891.9283 ----------------- Step 945000 ----- CPU = 5150.3635 (sec) ---------------- -TotEng = -3310.6328 KinEng = 639.6526 Temp = 296.3953 -PotEng = -3950.2853 E_bond = 0.0353 E_angle = 0.8966 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.0576 -E_coul = 27082.1106 E_long = -31740.3855 Press = -582.2579 -Volume = 10951.1062 ----------------- Step 950000 ----- CPU = 5177.3729 (sec) ---------------- -TotEng = -3248.0258 KinEng = 668.7532 Temp = 309.8796 -PotEng = -3916.7790 E_bond = 0.0333 E_angle = 0.8993 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.1528 -E_coul = 27101.5220 E_long = -31741.3864 Press = -72.5509 -Volume = 10882.6641 ----------------- Step 955000 ----- CPU = 5204.8685 (sec) ---------------- -TotEng = -3299.7540 KinEng = 641.9087 Temp = 297.4407 -PotEng = -3941.6628 E_bond = 0.1245 E_angle = 0.5428 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.8527 -E_coul = 27025.6005 E_long = -31738.7832 Press = 153.5332 -Volume = 11170.4132 ----------------- Step 960000 ----- CPU = 5231.3780 (sec) ---------------- -TotEng = -3273.7369 KinEng = 673.6504 Temp = 312.1488 -PotEng = -3947.3873 E_bond = 0.1322 E_angle = 1.1261 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7961 -E_coul = 27033.6236 E_long = -31744.0653 Press = 101.1181 -Volume = 11116.1673 ----------------- Step 965000 ----- CPU = 5258.2131 (sec) ---------------- -TotEng = -3278.4573 KinEng = 665.3392 Temp = 308.2977 -PotEng = -3943.7965 E_bond = 0.1774 E_angle = 0.4223 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.1441 -E_coul = 27089.7817 E_long = -31742.3221 Press = -346.5965 -Volume = 10830.5274 ----------------- Step 970000 ----- CPU = 5285.1330 (sec) ---------------- -TotEng = -3273.3544 KinEng = 653.4200 Temp = 302.7747 -PotEng = -3926.7743 E_bond = 0.4536 E_angle = 0.3847 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.6165 -E_coul = 27046.8323 E_long = -31739.0614 Press = 430.5572 -Volume = 11094.3368 ----------------- Step 975000 ----- CPU = 5312.1249 (sec) ---------------- -TotEng = -3315.6810 KinEng = 644.4296 Temp = 298.6088 -PotEng = -3960.1107 E_bond = 0.1266 E_angle = 0.8017 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.9678 -E_coul = 27086.4523 E_long = -31739.4590 Press = -1078.8788 -Volume = 11209.0116 ----------------- Step 980000 ----- CPU = 5338.8044 (sec) ---------------- -TotEng = -3255.4620 KinEng = 659.8633 Temp = 305.7603 -PotEng = -3915.3253 E_bond = 0.1699 E_angle = 0.5964 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.8763 -E_coul = 27047.9943 E_long = -31735.9620 Press = 812.8172 -Volume = 11000.6526 ----------------- Step 985000 ----- CPU = 5365.9846 (sec) ---------------- -TotEng = -3312.4679 KinEng = 632.7695 Temp = 293.2059 -PotEng = -3945.2374 E_bond = 0.1912 E_angle = 0.4814 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2822 -E_coul = 27056.4255 E_long = -31741.6178 Press = -31.5720 -Volume = 11023.7375 ----------------- Step 990000 ----- CPU = 5392.9186 (sec) ---------------- -TotEng = -3298.8541 KinEng = 650.3788 Temp = 301.3655 -PotEng = -3949.2328 E_bond = 0.1777 E_angle = 0.6989 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.7216 -E_coul = 27059.9555 E_long = -31741.7866 Press = -32.8818 -Volume = 10833.4547 ----------------- Step 995000 ----- CPU = 5421.0798 (sec) ---------------- -TotEng = -3351.0410 KinEng = 604.9959 Temp = 280.3364 -PotEng = -3956.0369 E_bond = 0.0583 E_angle = 0.8934 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.8203 -E_coul = 26966.5003 E_long = -31740.3092 Press = 1080.0433 -Volume = 10978.3113 +---------------- Step 900000 ----- CPU = 9740.7449 (sec) ---------------- +TotEng = -3304.8370 KinEng = 650.3896 Temp = 301.3705 +PotEng = -3955.2266 E_bond = 0.5269 E_angle = 3.2417 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.5702 +E_coul = 27054.8159 E_long = -31790.3812 Press = 434.9728 +Volume = 11111.8723 +---------------- Step 905000 ----- CPU = 9792.0496 (sec) ---------------- +TotEng = -3411.7343 KinEng = 635.6877 Temp = 294.5581 +PotEng = -4047.4220 E_bond = 0.1228 E_angle = 1.2947 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.7690 +E_coul = 26966.7438 E_long = -31787.3524 Press = 55.7056 +Volume = 10726.5858 +---------------- Step 910000 ----- CPU = 9842.0933 (sec) ---------------- +TotEng = -3335.1031 KinEng = 628.9080 Temp = 291.4166 +PotEng = -3964.0111 E_bond = 0.3926 E_angle = 1.6721 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.8069 +E_coul = 27083.7568 E_long = -31788.6395 Press = -139.6697 +Volume = 10850.9236 +---------------- Step 915000 ----- CPU = 9894.0617 (sec) ---------------- +TotEng = -3243.4798 KinEng = 660.0597 Temp = 305.8513 +PotEng = -3903.5395 E_bond = 0.0318 E_angle = 0.4872 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0558 +E_coul = 27183.0081 E_long = -31790.1224 Press = -462.8289 +Volume = 11133.4669 +---------------- Step 920000 ----- CPU = 9946.0126 (sec) ---------------- +TotEng = -3313.9021 KinEng = 647.5053 Temp = 300.0340 +PotEng = -3961.4074 E_bond = 1.3036 E_angle = 1.5327 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6948 +E_coul = 27091.5779 E_long = -31786.5163 Press = 12.8854 +Volume = 10779.0194 +---------------- Step 925000 ----- CPU = 10000.5015 (sec) ---------------- +TotEng = -3303.0060 KinEng = 653.4905 Temp = 302.8074 +PotEng = -3956.4965 E_bond = 0.1566 E_angle = 1.0315 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.3152 +E_coul = 27054.4935 E_long = -31788.4934 Press = 508.5063 +Volume = 11172.2774 +---------------- Step 930000 ----- CPU = 10055.8664 (sec) ---------------- +TotEng = -3295.4003 KinEng = 639.1331 Temp = 296.1546 +PotEng = -3934.5334 E_bond = 0.2950 E_angle = 1.2139 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1076 +E_coul = 27109.3092 E_long = -31789.4591 Press = 280.9056 +Volume = 10918.8729 +---------------- Step 935000 ----- CPU = 10111.4658 (sec) ---------------- +TotEng = -3265.4618 KinEng = 687.0924 Temp = 318.3775 +PotEng = -3952.5543 E_bond = 0.1803 E_angle = 1.4360 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.9597 +E_coul = 27115.0617 E_long = -31789.1919 Press = -614.9306 +Volume = 11046.7887 +---------------- Step 940000 ----- CPU = 10165.5299 (sec) ---------------- +TotEng = -3302.4704 KinEng = 664.2604 Temp = 307.7978 +PotEng = -3966.7308 E_bond = 0.2287 E_angle = 1.2835 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3464 +E_coul = 27049.7261 E_long = -31788.3156 Press = 59.1931 +Volume = 11115.0000 +---------------- Step 945000 ----- CPU = 10219.3423 (sec) ---------------- +TotEng = -3222.3796 KinEng = 670.3013 Temp = 310.5969 +PotEng = -3892.6809 E_bond = 0.3526 E_angle = 0.7978 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.4389 +E_coul = 27207.7876 E_long = -31789.0578 Press = -592.9405 +Volume = 11071.7914 +---------------- Step 950000 ----- CPU = 10273.2753 (sec) ---------------- +TotEng = -3348.6326 KinEng = 624.9202 Temp = 289.5688 +PotEng = -3973.5528 E_bond = 0.2477 E_angle = 1.1225 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.7616 +E_coul = 27062.0718 E_long = -31787.7564 Press = -320.2929 +Volume = 11064.6455 +---------------- Step 955000 ----- CPU = 10328.7474 (sec) ---------------- +TotEng = -3375.0713 KinEng = 636.6621 Temp = 295.0096 +PotEng = -4011.7334 E_bond = 0.2801 E_angle = 1.1140 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.4535 +E_coul = 27021.3697 E_long = -31788.9507 Press = 152.9228 +Volume = 10690.8871 +---------------- Step 960000 ----- CPU = 10384.9964 (sec) ---------------- +TotEng = -3307.0977 KinEng = 648.5520 Temp = 300.5190 +PotEng = -3955.6497 E_bond = 0.1850 E_angle = 1.5141 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.0963 +E_coul = 27096.8088 E_long = -31786.2539 Press = -550.2331 +Volume = 11142.1490 +---------------- Step 965000 ----- CPU = 10437.6123 (sec) ---------------- +TotEng = -3290.7763 KinEng = 617.9604 Temp = 286.3438 +PotEng = -3908.7367 E_bond = 0.0946 E_angle = 1.2473 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1689 +E_coul = 27147.4766 E_long = -31785.7240 Press = -219.6550 +Volume = 11162.3858 +---------------- Step 970000 ----- CPU = 10492.6075 (sec) ---------------- +TotEng = -3289.2196 KinEng = 645.4660 Temp = 299.0891 +PotEng = -3934.6856 E_bond = 0.3575 E_angle = 1.7221 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.6026 +E_coul = 27159.8699 E_long = -31788.2376 Press = -992.6378 +Volume = 11120.4602 +---------------- Step 975000 ----- CPU = 10548.3805 (sec) ---------------- +TotEng = -3274.8977 KinEng = 692.0960 Temp = 320.6960 +PotEng = -3966.9938 E_bond = 0.0492 E_angle = 0.7492 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1195 +E_coul = 27068.7239 E_long = -31788.6356 Press = -104.1141 +Volume = 11020.8260 +---------------- Step 980000 ----- CPU = 10603.4942 (sec) ---------------- +TotEng = -3266.9237 KinEng = 668.6154 Temp = 309.8158 +PotEng = -3935.5391 E_bond = 0.7996 E_angle = 1.2809 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 673.8644 +E_coul = 27177.9277 E_long = -31789.4117 Press = -1165.3465 +Volume = 10992.9357 +---------------- Step 985000 ----- CPU = 10658.3528 (sec) ---------------- +TotEng = -3297.0181 KinEng = 615.0544 Temp = 284.9972 +PotEng = -3912.0725 E_bond = 0.2289 E_angle = 1.0159 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.8220 +E_coul = 27122.6934 E_long = -31785.8328 Press = 359.0478 +Volume = 11007.1483 +---------------- Step 990000 ----- CPU = 10714.1679 (sec) ---------------- +TotEng = -3278.1061 KinEng = 695.1851 Temp = 322.1274 +PotEng = -3973.2913 E_bond = 0.1129 E_angle = 1.2532 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.4670 +E_coul = 26996.3652 E_long = -31789.4896 Press = 1448.2628 +Volume = 10947.6394 +---------------- Step 995000 ----- CPU = 10769.8735 (sec) ---------------- +TotEng = -3320.0994 KinEng = 660.5926 Temp = 306.0982 +PotEng = -3980.6920 E_bond = 0.1866 E_angle = 1.5858 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.9280 +E_coul = 27026.3032 E_long = -31787.6956 Press = 735.7981 +Volume = 10850.7671 adapt lambda = 0.5 q1 = -0.12 q2 = 0.03 ----------------- Step 1000000 ----- CPU = 5448.8160 (sec) ---------------- -TotEng = -3267.2967 KinEng = 637.5862 Temp = 295.4378 -PotEng = -3904.8830 E_bond = 0.0683 E_angle = 1.4121 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.6050 -E_coul = 27063.9425 E_long = -31740.9109 Press = 1212.8290 -Volume = 10800.2400 ----------------- Step 1005000 ----- CPU = 5474.6895 (sec) ---------------- -TotEng = -3322.1844 KinEng = 626.3674 Temp = 290.2393 -PotEng = -3948.5518 E_bond = 0.1063 E_angle = 1.1263 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.6549 -E_coul = 27039.5581 E_long = -31740.9975 Press = 206.3080 -Volume = 10830.9183 ----------------- Step 1010000 ----- CPU = 5500.4377 (sec) ---------------- -TotEng = -3370.2804 KinEng = 631.3204 Temp = 292.5344 -PotEng = -4001.6008 E_bond = 0.0843 E_angle = 0.5640 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.6360 -E_coul = 26969.7720 E_long = -31741.6571 Press = 508.5073 -Volume = 10664.8108 ----------------- Step 1015000 ----- CPU = 5526.2707 (sec) ---------------- -TotEng = -3366.8562 KinEng = 611.9034 Temp = 283.5372 -PotEng = -3978.7596 E_bond = 0.0302 E_angle = 0.7616 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9139 -E_coul = 27033.1023 E_long = -31743.5676 Press = -412.6724 -Volume = 10910.5627 ----------------- Step 1020000 ----- CPU = 5551.7823 (sec) ---------------- -TotEng = -3285.9448 KinEng = 634.2132 Temp = 293.8748 -PotEng = -3920.1580 E_bond = 0.0508 E_angle = 0.5800 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.6558 -E_coul = 27072.4057 E_long = -31737.8503 Press = 20.9808 -Volume = 11057.5762 ----------------- Step 1025000 ----- CPU = 5579.4243 (sec) ---------------- -TotEng = -3186.1889 KinEng = 674.0487 Temp = 312.3334 -PotEng = -3860.2376 E_bond = 0.1214 E_angle = 0.7082 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.1706 -E_coul = 27198.9424 E_long = -31741.1801 Press = -451.8001 -Volume = 10978.9259 ----------------- Step 1030000 ----- CPU = 5606.9312 (sec) ---------------- -TotEng = -3268.8005 KinEng = 649.0254 Temp = 300.7384 -PotEng = -3917.8259 E_bond = 0.5977 E_angle = 0.4121 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 654.1532 -E_coul = 27167.7607 E_long = -31740.7496 Press = -1833.5028 -Volume = 11118.4610 ----------------- Step 1035000 ----- CPU = 5634.6398 (sec) ---------------- -TotEng = -3300.5995 KinEng = 655.2452 Temp = 303.6204 -PotEng = -3955.8447 E_bond = 0.3363 E_angle = 0.6628 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.2531 -E_coul = 27015.4541 E_long = -31743.5509 Press = 777.5998 -Volume = 10836.3682 ----------------- Step 1040000 ----- CPU = 5661.8512 (sec) ---------------- -TotEng = -3293.7881 KinEng = 673.5089 Temp = 312.0833 -PotEng = -3967.2970 E_bond = 0.1746 E_angle = 1.0130 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.3940 -E_coul = 27004.5633 E_long = -31742.4420 Press = 443.0995 -Volume = 10997.7371 ----------------- Step 1045000 ----- CPU = 5689.4074 (sec) ---------------- -TotEng = -3304.4609 KinEng = 621.4099 Temp = 287.9422 -PotEng = -3925.8708 E_bond = 0.1266 E_angle = 0.5168 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.0873 -E_coul = 27096.6398 E_long = -31743.2413 Press = 76.7601 -Volume = 10767.3489 ----------------- Step 1050000 ----- CPU = 5717.1323 (sec) ---------------- -TotEng = -3273.2837 KinEng = 649.3820 Temp = 300.9036 -PotEng = -3922.6658 E_bond = 0.3487 E_angle = 0.9861 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5268 -E_coul = 27063.8316 E_long = -31741.3590 Press = 335.3202 -Volume = 11052.8736 ----------------- Step 1055000 ----- CPU = 5745.0262 (sec) ---------------- -TotEng = -3265.1778 KinEng = 670.5065 Temp = 310.6920 -PotEng = -3935.6843 E_bond = 0.2427 E_angle = 0.5018 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.9939 -E_coul = 27049.9142 E_long = -31740.3369 Press = 155.6322 -Volume = 11144.4910 ----------------- Step 1060000 ----- CPU = 5772.5358 (sec) ---------------- -TotEng = -3285.2004 KinEng = 657.1456 Temp = 304.5010 -PotEng = -3942.3460 E_bond = 0.1359 E_angle = 0.5374 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5544 -E_coul = 27013.0758 E_long = -31738.6496 Press = 402.9728 -Volume = 11263.2694 ----------------- Step 1065000 ----- CPU = 5799.9230 (sec) ---------------- -TotEng = -3379.7331 KinEng = 658.2947 Temp = 305.0335 -PotEng = -4038.0278 E_bond = 0.1046 E_angle = 0.2559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.4067 -E_coul = 26899.3146 E_long = -31744.1097 Press = 637.5809 -Volume = 10798.2448 ----------------- Step 1070000 ----- CPU = 5827.6346 (sec) ---------------- -TotEng = -3296.0396 KinEng = 670.5093 Temp = 310.6933 -PotEng = -3966.5488 E_bond = 0.2977 E_angle = 0.9656 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.0703 -E_coul = 27040.7517 E_long = -31739.6341 Press = -526.4707 -Volume = 11070.4270 ----------------- Step 1075000 ----- CPU = 5855.4663 (sec) ---------------- -TotEng = -3355.2177 KinEng = 599.4380 Temp = 277.7611 -PotEng = -3954.6557 E_bond = 0.4287 E_angle = 0.6691 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.7657 -E_coul = 27043.7208 E_long = -31743.2400 Press = -173.4126 -Volume = 11019.2773 ----------------- Step 1080000 ----- CPU = 5883.4536 (sec) ---------------- -TotEng = -3327.6229 KinEng = 631.7655 Temp = 292.7407 -PotEng = -3959.3884 E_bond = 0.1907 E_angle = 2.3481 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5682 -E_coul = 27053.3349 E_long = -31739.8302 Press = -644.7825 -Volume = 11018.0184 ----------------- Step 1085000 ----- CPU = 5910.9804 (sec) ---------------- -TotEng = -3227.3108 KinEng = 697.1573 Temp = 323.0412 -PotEng = -3924.4681 E_bond = 0.2009 E_angle = 1.5920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.8742 -E_coul = 27033.6727 E_long = -31736.8079 Press = 1058.2920 -Volume = 10853.7950 ----------------- Step 1090000 ----- CPU = 5939.0979 (sec) ---------------- -TotEng = -3254.0016 KinEng = 623.7545 Temp = 289.0286 -PotEng = -3877.7561 E_bond = 1.1373 E_angle = 0.6034 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6468 -E_coul = 27129.3564 E_long = -31740.4999 Press = 908.2142 -Volume = 10816.0822 ----------------- Step 1095000 ----- CPU = 5966.6626 (sec) ---------------- -TotEng = -3297.6367 KinEng = 623.5207 Temp = 288.9203 -PotEng = -3921.1574 E_bond = 0.5085 E_angle = 1.6807 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4191 -E_coul = 27074.4517 E_long = -31740.2173 Press = 558.1540 -Volume = 10810.2556 +---------------- Step 1000000 ----- CPU = 10825.9774 (sec) ---------------- +TotEng = -3324.3519 KinEng = 659.7629 Temp = 305.7138 +PotEng = -3984.1147 E_bond = 0.2577 E_angle = 1.0191 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.5196 +E_coul = 27036.1246 E_long = -31789.0357 Press = 58.2207 +Volume = 11081.9918 +---------------- Step 1005000 ----- CPU = 10878.8534 (sec) ---------------- +TotEng = -3331.6220 KinEng = 646.7706 Temp = 299.6936 +PotEng = -3978.3926 E_bond = 0.2493 E_angle = 0.5906 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.6627 +E_coul = 27073.6688 E_long = -31788.5640 Press = -363.6099 +Volume = 10927.4670 +---------------- Step 1010000 ----- CPU = 10931.1079 (sec) ---------------- +TotEng = -3262.2585 KinEng = 644.7089 Temp = 298.7382 +PotEng = -3906.9674 E_bond = 0.2184 E_angle = 0.6500 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.0194 +E_coul = 27197.3470 E_long = -31788.2024 Press = -1155.3415 +Volume = 11145.2110 +---------------- Step 1015000 ----- CPU = 10984.3647 (sec) ---------------- +TotEng = -3251.7454 KinEng = 638.9184 Temp = 296.0551 +PotEng = -3890.6638 E_bond = 0.1191 E_angle = 0.4295 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1514 +E_coul = 27150.5061 E_long = -31785.8700 Press = 206.5148 +Volume = 11191.6245 +---------------- Step 1020000 ----- CPU = 11035.6001 (sec) ---------------- +TotEng = -3281.0629 KinEng = 642.8048 Temp = 297.8559 +PotEng = -3923.8677 E_bond = 0.2097 E_angle = 0.7481 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.6892 +E_coul = 27152.9464 E_long = -31787.4613 Press = -241.7638 +Volume = 10999.3540 +---------------- Step 1025000 ----- CPU = 11089.6548 (sec) ---------------- +TotEng = -3293.8353 KinEng = 667.8071 Temp = 309.4412 +PotEng = -3961.6424 E_bond = 0.1209 E_angle = 0.4754 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6936 +E_coul = 27111.4417 E_long = -31788.3739 Press = -613.1588 +Volume = 11101.0779 +---------------- Step 1030000 ----- CPU = 11146.6057 (sec) ---------------- +TotEng = -3256.6842 KinEng = 652.5039 Temp = 302.3502 +PotEng = -3909.1880 E_bond = 0.3967 E_angle = 0.5788 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9010 +E_coul = 27130.3642 E_long = -31780.4287 Press = 392.0422 +Volume = 10894.0913 +---------------- Step 1035000 ----- CPU = 11202.1857 (sec) ---------------- +TotEng = -3303.8793 KinEng = 674.5432 Temp = 312.5625 +PotEng = -3978.4225 E_bond = 0.2042 E_angle = 0.7450 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.0328 +E_coul = 27026.4595 E_long = -31788.8640 Press = 364.1375 +Volume = 11163.0306 +---------------- Step 1040000 ----- CPU = 11257.5768 (sec) ---------------- +TotEng = -3319.4198 KinEng = 644.8406 Temp = 298.7992 +PotEng = -3964.2604 E_bond = 0.1606 E_angle = 0.7079 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.8506 +E_coul = 27096.6021 E_long = -31787.5816 Press = -872.6897 +Volume = 11163.8598 +---------------- Step 1045000 ----- CPU = 11314.1087 (sec) ---------------- +TotEng = -3283.3595 KinEng = 661.1955 Temp = 306.3776 +PotEng = -3944.5550 E_bond = 0.4351 E_angle = 0.8025 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4328 +E_coul = 27082.9635 E_long = -31788.1889 Press = 560.3043 +Volume = 10764.1098 +---------------- Step 1050000 ----- CPU = 11370.1239 (sec) ---------------- +TotEng = -3246.6389 KinEng = 667.5454 Temp = 309.3200 +PotEng = -3914.1843 E_bond = 0.2121 E_angle = 0.7732 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4261 +E_coul = 27165.0186 E_long = -31786.6143 Press = -281.1456 +Volume = 11085.7939 +---------------- Step 1055000 ----- CPU = 11426.0521 (sec) ---------------- +TotEng = -3268.8409 KinEng = 647.4990 Temp = 300.0311 +PotEng = -3916.3398 E_bond = 0.3605 E_angle = 1.3676 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3448 +E_coul = 27128.8085 E_long = -31787.2213 Press = -131.7211 +Volume = 11083.6299 +---------------- Step 1060000 ----- CPU = 11481.7985 (sec) ---------------- +TotEng = -3300.7326 KinEng = 652.8138 Temp = 302.4938 +PotEng = -3953.5464 E_bond = 0.0415 E_angle = 0.4813 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 813.8723 +E_coul = 27021.5720 E_long = -31789.5135 Press = 1773.8091 +Volume = 10698.7879 +---------------- Step 1065000 ----- CPU = 11537.3089 (sec) ---------------- +TotEng = -3253.4009 KinEng = 633.3417 Temp = 293.4710 +PotEng = -3886.7427 E_bond = 0.1971 E_angle = 1.0702 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.8093 +E_coul = 27142.1068 E_long = -31784.9261 Press = 446.1194 +Volume = 11099.2808 +---------------- Step 1070000 ----- CPU = 11592.7445 (sec) ---------------- +TotEng = -3279.2949 KinEng = 665.9091 Temp = 308.5617 +PotEng = -3945.2040 E_bond = 0.3048 E_angle = 0.4309 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.2854 +E_coul = 27122.9062 E_long = -31787.1313 Press = -554.1350 +Volume = 10991.0092 +---------------- Step 1075000 ----- CPU = 11647.6924 (sec) ---------------- +TotEng = -3268.2498 KinEng = 680.3346 Temp = 315.2461 +PotEng = -3948.5843 E_bond = 0.2156 E_angle = 0.9264 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1369 +E_coul = 27083.0324 E_long = -31788.8956 Press = 205.7084 +Volume = 11111.1090 +---------------- Step 1080000 ----- CPU = 11700.9790 (sec) ---------------- +TotEng = -3273.8415 KinEng = 673.6637 Temp = 312.1550 +PotEng = -3947.5053 E_bond = 0.6148 E_angle = 0.2811 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.1057 +E_coul = 27173.6857 E_long = -31787.1926 Press = -1747.3880 +Volume = 11112.5924 +---------------- Step 1085000 ----- CPU = 11756.5018 (sec) ---------------- +TotEng = -3348.6380 KinEng = 607.0541 Temp = 281.2901 +PotEng = -3955.6921 E_bond = 0.1432 E_angle = 0.5421 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.0782 +E_coul = 27089.1994 E_long = -31785.6551 Press = -22.1023 +Volume = 10903.1932 +---------------- Step 1090000 ----- CPU = 11811.6620 (sec) ---------------- +TotEng = -3308.5953 KinEng = 633.1751 Temp = 293.3938 +PotEng = -3941.7705 E_bond = 0.6257 E_angle = 0.7898 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.0298 +E_coul = 27072.9422 E_long = -31786.1580 Press = 928.7199 +Volume = 10750.0841 +---------------- Step 1095000 ----- CPU = 11865.9084 (sec) ---------------- +TotEng = -3248.0031 KinEng = 681.4997 Temp = 315.7860 +PotEng = -3929.5028 E_bond = 0.5458 E_angle = 0.4723 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0989 +E_coul = 27130.0719 E_long = -31787.6918 Press = -511.4830 +Volume = 11348.6983 adapt lambda = 0.55 q1 = -0.132 q2 = 0.033 ----------------- Step 1100000 ----- CPU = 5994.6700 (sec) ---------------- -TotEng = -3355.3562 KinEng = 645.5019 Temp = 299.1057 -PotEng = -4000.8580 E_bond = 0.1698 E_angle = 2.4500 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.9808 -E_coul = 26974.3007 E_long = -31739.7593 Press = -109.5388 -Volume = 11042.7570 ----------------- Step 1105000 ----- CPU = 6020.5599 (sec) ---------------- -TotEng = -3262.4145 KinEng = 645.3295 Temp = 299.0258 -PotEng = -3907.7440 E_bond = 0.5359 E_angle = 1.3724 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.6884 -E_coul = 27125.8179 E_long = -31738.1586 Press = -883.3875 -Volume = 11258.5015 ----------------- Step 1110000 ----- CPU = 6046.2233 (sec) ---------------- -TotEng = -3302.9750 KinEng = 648.5689 Temp = 300.5268 -PotEng = -3951.5439 E_bond = 0.8309 E_angle = 1.3370 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8344 -E_coul = 27022.5230 E_long = -31739.0693 Press = 289.7278 -Volume = 11136.8494 ----------------- Step 1115000 ----- CPU = 6072.1923 (sec) ---------------- -TotEng = -3323.3904 KinEng = 614.4193 Temp = 284.7030 -PotEng = -3937.8098 E_bond = 0.1780 E_angle = 1.4057 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.0862 -E_coul = 27017.7256 E_long = -31740.2052 Press = 584.8691 -Volume = 10981.9968 ----------------- Step 1120000 ----- CPU = 6097.9834 (sec) ---------------- -TotEng = -3291.2761 KinEng = 618.9428 Temp = 286.7990 -PotEng = -3910.2188 E_bond = 0.1754 E_angle = 1.6738 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.7109 -E_coul = 27114.2288 E_long = -31740.0077 Press = -479.1337 -Volume = 10996.7324 ----------------- Step 1125000 ----- CPU = 6125.7631 (sec) ---------------- -TotEng = -3297.9798 KinEng = 663.9065 Temp = 307.6338 -PotEng = -3961.8863 E_bond = 0.3787 E_angle = 1.7815 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.9881 -E_coul = 27048.2562 E_long = -31740.2908 Press = 29.2145 -Volume = 10771.5306 ----------------- Step 1130000 ----- CPU = 6153.5081 (sec) ---------------- -TotEng = -3268.7290 KinEng = 676.8439 Temp = 313.6286 -PotEng = -3945.5729 E_bond = 0.1888 E_angle = 2.1936 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.8594 -E_coul = 27033.9263 E_long = -31739.7410 Press = 628.5524 -Volume = 10901.6875 ----------------- Step 1135000 ----- CPU = 6181.1544 (sec) ---------------- -TotEng = -3278.6233 KinEng = 644.8018 Temp = 298.7813 -PotEng = -3923.4251 E_bond = 0.1835 E_angle = 0.6428 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1133 -E_coul = 27102.0400 E_long = -31742.4046 Press = -43.4820 -Volume = 10920.8013 ----------------- Step 1140000 ----- CPU = 6208.7300 (sec) ---------------- -TotEng = -3255.9464 KinEng = 675.5738 Temp = 313.0401 -PotEng = -3931.5202 E_bond = 0.6534 E_angle = 1.0380 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4261 -E_coul = 27102.3728 E_long = -31739.0104 Press = -853.7495 -Volume = 11334.3397 ----------------- Step 1145000 ----- CPU = 6236.3491 (sec) ---------------- -TotEng = -3333.4441 KinEng = 655.8162 Temp = 303.8850 -PotEng = -3989.2603 E_bond = 0.3946 E_angle = 1.3952 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5725 -E_coul = 26976.8198 E_long = -31742.4423 Press = 299.5127 -Volume = 11030.5154 ----------------- Step 1150000 ----- CPU = 6263.6831 (sec) ---------------- -TotEng = -3266.7227 KinEng = 671.3487 Temp = 311.0823 -PotEng = -3938.0713 E_bond = 0.0089 E_angle = 1.7548 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.2962 -E_coul = 27046.1581 E_long = -31741.2893 Press = 350.4820 -Volume = 11004.8704 ----------------- Step 1155000 ----- CPU = 6291.4133 (sec) ---------------- -TotEng = -3349.0587 KinEng = 640.8130 Temp = 296.9330 -PotEng = -3989.8717 E_bond = 0.2771 E_angle = 0.3724 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0207 -E_coul = 27018.5002 E_long = -31739.0422 Press = -490.3503 -Volume = 10990.6739 ----------------- Step 1160000 ----- CPU = 6320.0068 (sec) ---------------- -TotEng = -3292.4634 KinEng = 665.8045 Temp = 308.5133 -PotEng = -3958.2679 E_bond = 0.7057 E_angle = 1.0128 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2367 -E_coul = 27041.4203 E_long = -31740.6435 Press = 147.7936 -Volume = 10889.1991 ----------------- Step 1165000 ----- CPU = 6348.0992 (sec) ---------------- -TotEng = -3264.6487 KinEng = 661.5842 Temp = 306.5577 -PotEng = -3926.2329 E_bond = 0.0696 E_angle = 0.9280 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.5204 -E_coul = 27081.8202 E_long = -31741.5711 Press = 213.3478 -Volume = 10912.5921 ----------------- Step 1170000 ----- CPU = 6375.9291 (sec) ---------------- -TotEng = -3271.1103 KinEng = 647.0333 Temp = 299.8153 -PotEng = -3918.1436 E_bond = 0.3726 E_angle = 0.3383 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.4046 -E_coul = 27142.1745 E_long = -31742.4336 Press = -732.2940 -Volume = 10961.8772 ----------------- Step 1175000 ----- CPU = 6403.0654 (sec) ---------------- -TotEng = -3276.8463 KinEng = 679.2931 Temp = 314.7635 -PotEng = -3956.1394 E_bond = 0.2694 E_angle = 0.4922 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5563 -E_coul = 27084.9777 E_long = -31743.4350 Press = -837.9587 -Volume = 11114.8374 ----------------- Step 1180000 ----- CPU = 6430.1806 (sec) ---------------- -TotEng = -3283.0027 KinEng = 641.0166 Temp = 297.0273 -PotEng = -3924.0193 E_bond = 0.0155 E_angle = 1.6496 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.6535 -E_coul = 27110.0369 E_long = -31738.3748 Press = -749.1566 -Volume = 11230.4745 ----------------- Step 1185000 ----- CPU = 6457.3016 (sec) ---------------- -TotEng = -3258.6016 KinEng = 689.6511 Temp = 319.5630 -PotEng = -3948.2527 E_bond = 0.2917 E_angle = 0.5093 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.4661 -E_coul = 27025.6266 E_long = -31743.1464 Press = 443.1918 -Volume = 10992.3074 ----------------- Step 1190000 ----- CPU = 6484.4390 (sec) ---------------- -TotEng = -3329.5598 KinEng = 649.3858 Temp = 300.9054 -PotEng = -3978.9456 E_bond = 0.2473 E_angle = 2.5279 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8340 -E_coul = 27009.1738 E_long = -31739.7286 Press = -359.5583 -Volume = 11242.5436 ----------------- Step 1195000 ----- CPU = 6511.6984 (sec) ---------------- -TotEng = -3291.8085 KinEng = 689.0308 Temp = 319.2756 -PotEng = -3980.8393 E_bond = 0.1927 E_angle = 2.1268 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.3796 -E_coul = 26957.9750 E_long = -31740.5133 Press = 912.1444 -Volume = 10980.7288 +---------------- Step 1100000 ----- CPU = 11920.4572 (sec) ---------------- +TotEng = -3329.5131 KinEng = 646.2058 Temp = 299.4318 +PotEng = -3975.7190 E_bond = 0.3751 E_angle = 0.6949 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6861 +E_coul = 27049.1892 E_long = -31789.6643 Press = 431.0857 +Volume = 11009.1640 +---------------- Step 1105000 ----- CPU = 11971.6396 (sec) ---------------- +TotEng = -3297.2093 KinEng = 665.6420 Temp = 308.4380 +PotEng = -3962.8513 E_bond = 0.2323 E_angle = 0.6521 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.8462 +E_coul = 27026.3313 E_long = -31789.9132 Press = 1005.8304 +Volume = 10978.4645 +---------------- Step 1110000 ----- CPU = 12023.7711 (sec) ---------------- +TotEng = -3326.0860 KinEng = 611.9554 Temp = 283.5613 +PotEng = -3938.0414 E_bond = 0.2102 E_angle = 0.5825 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.0139 +E_coul = 27160.0085 E_long = -31788.8565 Press = -881.8958 +Volume = 11036.3298 +---------------- Step 1115000 ----- CPU = 12075.2245 (sec) ---------------- +TotEng = -3302.4745 KinEng = 652.9833 Temp = 302.5723 +PotEng = -3955.4579 E_bond = 0.2402 E_angle = 0.4046 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3093 +E_coul = 27125.3267 E_long = -31790.7386 Press = -342.8144 +Volume = 10817.4745 +---------------- Step 1120000 ----- CPU = 12127.9585 (sec) ---------------- +TotEng = -3302.3393 KinEng = 626.4723 Temp = 290.2879 +PotEng = -3928.8116 E_bond = 0.3098 E_angle = 1.1179 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7125 +E_coul = 27097.3559 E_long = -31789.3076 Press = 706.4928 +Volume = 10980.1006 +---------------- Step 1125000 ----- CPU = 12184.2998 (sec) ---------------- +TotEng = -3261.6834 KinEng = 655.2455 Temp = 303.6206 +PotEng = -3916.9289 E_bond = 0.2116 E_angle = 0.4098 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.4332 +E_coul = 27178.3408 E_long = -31790.3243 Press = -506.5394 +Volume = 10969.1701 +---------------- Step 1130000 ----- CPU = 12240.7663 (sec) ---------------- +TotEng = -3333.3160 KinEng = 657.4198 Temp = 304.6281 +PotEng = -3990.7359 E_bond = 0.0915 E_angle = 0.7908 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.7088 +E_coul = 27007.8900 E_long = -31790.2170 Press = 818.1774 +Volume = 10804.3491 +---------------- Step 1135000 ----- CPU = 12297.9313 (sec) ---------------- +TotEng = -3293.4935 KinEng = 652.5754 Temp = 302.3833 +PotEng = -3946.0689 E_bond = 0.3279 E_angle = 0.6116 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.9565 +E_coul = 27066.7005 E_long = -31789.6654 Press = 705.7305 +Volume = 10963.1301 +---------------- Step 1140000 ----- CPU = 12353.7357 (sec) ---------------- +TotEng = -3253.5527 KinEng = 652.6359 Temp = 302.4114 +PotEng = -3906.1886 E_bond = 0.1476 E_angle = 1.3427 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.7352 +E_coul = 27153.7500 E_long = -31788.1639 Press = -64.6280 +Volume = 11139.0065 +---------------- Step 1145000 ----- CPU = 12409.3325 (sec) ---------------- +TotEng = -3244.2093 KinEng = 658.7013 Temp = 305.2219 +PotEng = -3902.9106 E_bond = 0.1922 E_angle = 0.8045 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.4129 +E_coul = 27174.7837 E_long = -31786.1039 Press = -342.7441 +Volume = 11080.9719 +---------------- Step 1150000 ----- CPU = 12464.5100 (sec) ---------------- +TotEng = -3243.6468 KinEng = 676.0547 Temp = 313.2629 +PotEng = -3919.7016 E_bond = 0.1163 E_angle = 0.5388 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.6728 +E_coul = 27145.3044 E_long = -31789.3339 Press = -47.5461 +Volume = 10958.4529 +---------------- Step 1155000 ----- CPU = 12520.5024 (sec) ---------------- +TotEng = -3237.9549 KinEng = 627.2573 Temp = 290.6517 +PotEng = -3865.2121 E_bond = 0.1438 E_angle = 0.3854 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7610 +E_coul = 27174.9417 E_long = -31786.4440 Press = 724.7162 +Volume = 11150.0025 +---------------- Step 1160000 ----- CPU = 12577.1812 (sec) ---------------- +TotEng = -3341.9519 KinEng = 619.1761 Temp = 286.9071 +PotEng = -3961.1279 E_bond = 0.0734 E_angle = 0.6701 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7265 +E_coul = 27078.6087 E_long = -31789.2067 Press = 118.0856 +Volume = 10887.5753 +---------------- Step 1165000 ----- CPU = 12632.9014 (sec) ---------------- +TotEng = -3351.6910 KinEng = 644.5478 Temp = 298.6636 +PotEng = -3996.2388 E_bond = 0.1927 E_angle = 0.5259 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.4988 +E_coul = 27045.6177 E_long = -31788.0738 Press = -270.8636 +Volume = 10868.0962 +---------------- Step 1170000 ----- CPU = 12688.4121 (sec) ---------------- +TotEng = -3308.3621 KinEng = 647.4077 Temp = 299.9888 +PotEng = -3955.7698 E_bond = 0.2955 E_angle = 0.7559 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.6785 +E_coul = 27044.8008 E_long = -31785.3005 Press = 583.9736 +Volume = 10900.5697 +---------------- Step 1175000 ----- CPU = 12743.5800 (sec) ---------------- +TotEng = -3292.6550 KinEng = 641.9136 Temp = 297.4430 +PotEng = -3934.5686 E_bond = 0.1344 E_angle = 0.4073 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3331 +E_coul = 27143.2428 E_long = -31787.6861 Press = -419.5186 +Volume = 10950.0360 +---------------- Step 1180000 ----- CPU = 12799.2235 (sec) ---------------- +TotEng = -3221.6591 KinEng = 663.2007 Temp = 307.3068 +PotEng = -3884.8598 E_bond = 0.2586 E_angle = 0.8606 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.1240 +E_coul = 27193.8069 E_long = -31788.9100 Press = -406.0614 +Volume = 11184.2677 +---------------- Step 1185000 ----- CPU = 12853.9971 (sec) ---------------- +TotEng = -3296.6864 KinEng = 647.5696 Temp = 300.0638 +PotEng = -3944.2559 E_bond = 0.1774 E_angle = 0.5596 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9442 +E_coul = 27127.8147 E_long = -31785.7518 Press = -640.1528 +Volume = 11031.7913 +---------------- Step 1190000 ----- CPU = 12910.5523 (sec) ---------------- +TotEng = -3337.3375 KinEng = 646.0389 Temp = 299.3545 +PotEng = -3983.3765 E_bond = 0.1028 E_angle = 0.8640 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.0781 +E_coul = 27039.4507 E_long = -31789.8721 Press = 264.1346 +Volume = 10912.9197 +---------------- Step 1195000 ----- CPU = 12965.8801 (sec) ---------------- +TotEng = -3326.2564 KinEng = 678.0113 Temp = 314.1695 +PotEng = -4004.2677 E_bond = 0.2149 E_angle = 0.3335 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1338 +E_coul = 27027.3984 E_long = -31790.3484 Press = -88.3262 +Volume = 10973.8283 adapt lambda = 0.6 q1 = -0.144 q2 = 0.036 ----------------- Step 1200000 ----- CPU = 6539.5106 (sec) ---------------- -TotEng = -3340.0813 KinEng = 651.1782 Temp = 301.7359 -PotEng = -3991.2595 E_bond = 0.0610 E_angle = 0.8759 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.8447 -E_coul = 26946.0749 E_long = -31741.1159 Press = 669.6526 -Volume = 11097.8786 ----------------- Step 1205000 ----- CPU = 6565.3581 (sec) ---------------- -TotEng = -3332.4495 KinEng = 651.0410 Temp = 301.6723 -PotEng = -3983.4905 E_bond = 0.4455 E_angle = 1.1936 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.4299 -E_coul = 26993.6187 E_long = -31742.1781 Press = -82.3029 -Volume = 10933.4293 ----------------- Step 1210000 ----- CPU = 6590.7797 (sec) ---------------- -TotEng = -3366.7074 KinEng = 627.9388 Temp = 290.9675 -PotEng = -3994.6463 E_bond = 0.4592 E_angle = 1.3608 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5754 -E_coul = 26986.8920 E_long = -31743.9336 Press = 319.8718 -Volume = 10872.3084 ----------------- Step 1215000 ----- CPU = 6616.8552 (sec) ---------------- -TotEng = -3348.5612 KinEng = 630.6632 Temp = 292.2299 -PotEng = -3979.2245 E_bond = 0.0912 E_angle = 0.9799 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4426 -E_coul = 27031.9707 E_long = -31743.7090 Press = -901.7494 -Volume = 11192.4103 ----------------- Step 1220000 ----- CPU = 6642.6289 (sec) ---------------- -TotEng = -3326.4476 KinEng = 642.4740 Temp = 297.7026 -PotEng = -3968.9216 E_bond = 0.6497 E_angle = 1.2762 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.1579 -E_coul = 27040.8864 E_long = -31741.8918 Press = -414.1583 -Volume = 11011.7590 ----------------- Step 1225000 ----- CPU = 6669.8260 (sec) ---------------- -TotEng = -3313.4410 KinEng = 637.1978 Temp = 295.2578 -PotEng = -3950.6389 E_bond = 0.1380 E_angle = 1.6805 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1282 -E_coul = 27048.9013 E_long = -31740.4869 Press = -640.1059 -Volume = 11387.1322 ----------------- Step 1230000 ----- CPU = 6697.4622 (sec) ---------------- -TotEng = -3341.9089 KinEng = 646.1536 Temp = 299.4077 -PotEng = -3988.0625 E_bond = 0.1589 E_angle = 1.4546 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.3037 -E_coul = 26984.5350 E_long = -31742.5146 Press = 158.0704 -Volume = 11083.8826 ----------------- Step 1235000 ----- CPU = 6725.1871 (sec) ---------------- -TotEng = -3320.9957 KinEng = 658.7408 Temp = 305.2402 -PotEng = -3979.7365 E_bond = 0.2131 E_angle = 1.0962 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1157 -E_coul = 26987.1061 E_long = -31739.2675 Press = 251.7259 -Volume = 11075.6234 ----------------- Step 1240000 ----- CPU = 6752.4733 (sec) ---------------- -TotEng = -3272.6823 KinEng = 648.9115 Temp = 300.6856 -PotEng = -3921.5938 E_bond = 0.1256 E_angle = 1.3533 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1112 -E_coul = 27083.9984 E_long = -31741.1823 Press = 23.2190 -Volume = 11080.3345 ----------------- Step 1245000 ----- CPU = 6780.0400 (sec) ---------------- -TotEng = -3325.8414 KinEng = 616.3810 Temp = 285.6120 -PotEng = -3942.2224 E_bond = 0.1924 E_angle = 2.0046 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.6314 -E_coul = 26991.9598 E_long = -31742.0105 Press = 1459.0501 -Volume = 10851.3297 ----------------- Step 1250000 ----- CPU = 6807.7188 (sec) ---------------- -TotEng = -3270.9883 KinEng = 679.7603 Temp = 314.9800 -PotEng = -3950.7486 E_bond = 0.4275 E_angle = 0.8154 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8884 -E_coul = 27052.4303 E_long = -31740.3102 Press = -113.4267 -Volume = 11096.7711 ----------------- Step 1255000 ----- CPU = 6835.0183 (sec) ---------------- -TotEng = -3317.5900 KinEng = 646.1773 Temp = 299.4186 -PotEng = -3963.7673 E_bond = 0.2347 E_angle = 1.8932 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.0596 -E_coul = 26970.1727 E_long = -31740.1274 Press = 597.8603 -Volume = 11215.0282 ----------------- Step 1260000 ----- CPU = 6862.4211 (sec) ---------------- -TotEng = -3328.3876 KinEng = 639.6225 Temp = 296.3813 -PotEng = -3968.0101 E_bond = 0.4655 E_angle = 2.0773 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.0611 -E_coul = 27016.3441 E_long = -31738.9580 Press = 317.0501 -Volume = 10974.9001 ----------------- Step 1265000 ----- CPU = 6889.5190 (sec) ---------------- -TotEng = -3229.3986 KinEng = 673.1428 Temp = 311.9136 -PotEng = -3902.5414 E_bond = 0.5949 E_angle = 1.0042 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2829 -E_coul = 27073.9794 E_long = -31741.4029 Press = 661.4470 -Volume = 10975.1707 ----------------- Step 1270000 ----- CPU = 6918.1240 (sec) ---------------- -TotEng = -3356.8835 KinEng = 642.7307 Temp = 297.8216 -PotEng = -3999.6141 E_bond = 0.2573 E_angle = 2.3329 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.3600 -E_coul = 27004.8076 E_long = -31745.3720 Press = -168.2214 -Volume = 10813.7198 ----------------- Step 1275000 ----- CPU = 6945.4208 (sec) ---------------- -TotEng = -3281.3893 KinEng = 639.3542 Temp = 296.2570 -PotEng = -3920.7436 E_bond = 0.2269 E_angle = 2.5395 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4750 -E_coul = 27104.6352 E_long = -31740.6202 Press = -533.3218 -Volume = 10989.6413 ----------------- Step 1280000 ----- CPU = 6973.1693 (sec) ---------------- -TotEng = -3334.2023 KinEng = 646.3559 Temp = 299.5014 -PotEng = -3980.5582 E_bond = 0.3829 E_angle = 1.8949 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0273 -E_coul = 27014.3144 E_long = -31742.1777 Press = -150.8644 -Volume = 10953.2265 ----------------- Step 1285000 ----- CPU = 7000.5771 (sec) ---------------- -TotEng = -3291.0439 KinEng = 682.5176 Temp = 316.2576 -PotEng = -3973.5615 E_bond = 0.5953 E_angle = 1.4313 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4588 -E_coul = 26982.4908 E_long = -31740.5377 Press = 539.4951 -Volume = 11085.1183 ----------------- Step 1290000 ----- CPU = 7027.3590 (sec) ---------------- -TotEng = -3251.8250 KinEng = 675.2891 Temp = 312.9081 -PotEng = -3927.1141 E_bond = 0.7790 E_angle = 1.2937 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.5115 -E_coul = 27064.0975 E_long = -31740.7958 Press = 296.1572 -Volume = 11114.1048 ----------------- Step 1295000 ----- CPU = 7054.6279 (sec) ---------------- -TotEng = -3353.9002 KinEng = 642.3720 Temp = 297.6554 -PotEng = -3996.2721 E_bond = 0.8201 E_angle = 0.7600 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.9011 -E_coul = 26985.0693 E_long = -31742.8226 Press = -155.4115 -Volume = 10922.5982 +---------------- Step 1200000 ----- CPU = 13021.2107 (sec) ---------------- +TotEng = -3256.6252 KinEng = 660.6439 Temp = 306.1220 +PotEng = -3917.2691 E_bond = 0.0970 E_angle = 1.1689 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.7540 +E_coul = 27150.5435 E_long = -31788.8324 Press = -462.5482 +Volume = 11059.5417 +---------------- Step 1205000 ----- CPU = 13073.2878 (sec) ---------------- +TotEng = -3396.3556 KinEng = 638.6959 Temp = 295.9520 +PotEng = -4035.0515 E_bond = 0.6105 E_angle = 0.5084 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.4634 +E_coul = 26951.8479 E_long = -31789.4817 Press = 297.5952 +Volume = 11073.2029 +---------------- Step 1210000 ----- CPU = 13123.5089 (sec) ---------------- +TotEng = -3370.5999 KinEng = 652.8833 Temp = 302.5260 +PotEng = -4023.4832 E_bond = 0.1685 E_angle = 0.4505 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.9455 +E_coul = 26970.8571 E_long = -31786.9048 Press = 140.0345 +Volume = 11134.6889 +---------------- Step 1215000 ----- CPU = 13173.7308 (sec) ---------------- +TotEng = -3309.3005 KinEng = 665.7930 Temp = 308.5080 +PotEng = -3975.0935 E_bond = 0.4426 E_angle = 0.3806 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.9694 +E_coul = 27016.8108 E_long = -31789.6970 Press = 709.4857 +Volume = 11052.8413 +---------------- Step 1220000 ----- CPU = 13224.4456 (sec) ---------------- +TotEng = -3331.2928 KinEng = 653.8265 Temp = 302.9630 +PotEng = -3985.1193 E_bond = 0.4527 E_angle = 0.9881 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8182 +E_coul = 27045.9015 E_long = -31791.2797 Press = 360.3237 +Volume = 10750.8134 +---------------- Step 1225000 ----- CPU = 13279.1130 (sec) ---------------- +TotEng = -3328.3044 KinEng = 620.5341 Temp = 287.5364 +PotEng = -3948.8385 E_bond = 0.1911 E_angle = 0.9412 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.1004 +E_coul = 27137.9770 E_long = -31785.0482 Press = -1075.7843 +Volume = 11027.3717 +---------------- Step 1230000 ----- CPU = 13334.6390 (sec) ---------------- +TotEng = -3259.9840 KinEng = 687.7731 Temp = 318.6928 +PotEng = -3947.7571 E_bond = 0.0435 E_angle = 1.1206 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8022 +E_coul = 27098.3715 E_long = -31792.0949 Press = 50.8605 +Volume = 10901.4498 +---------------- Step 1235000 ----- CPU = 13389.8861 (sec) ---------------- +TotEng = -3309.7491 KinEng = 663.1644 Temp = 307.2900 +PotEng = -3972.9135 E_bond = 0.3593 E_angle = 1.8749 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.8260 +E_coul = 27018.1973 E_long = -31790.1710 Press = 1161.0087 +Volume = 10922.7462 +---------------- Step 1240000 ----- CPU = 13445.3650 (sec) ---------------- +TotEng = -3378.3575 KinEng = 632.5971 Temp = 293.1260 +PotEng = -4010.9546 E_bond = 0.0363 E_angle = 1.9845 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4477 +E_coul = 27051.5652 E_long = -31790.9884 Press = -964.4172 +Volume = 11007.4046 +---------------- Step 1245000 ----- CPU = 13501.0790 (sec) ---------------- +TotEng = -3267.7668 KinEng = 640.9079 Temp = 296.9770 +PotEng = -3908.6746 E_bond = 0.0966 E_angle = 0.9336 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.2038 +E_coul = 27161.2787 E_long = -31786.1874 Press = -78.6407 +Volume = 10989.8403 +---------------- Step 1250000 ----- CPU = 13557.5252 (sec) ---------------- +TotEng = -3373.5438 KinEng = 623.8125 Temp = 289.0555 +PotEng = -3997.3563 E_bond = 0.3062 E_angle = 0.3654 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 828.1671 +E_coul = 26961.2685 E_long = -31787.4635 Press = 1734.4942 +Volume = 10676.9971 +---------------- Step 1255000 ----- CPU = 13613.1168 (sec) ---------------- +TotEng = -3269.0284 KinEng = 643.1816 Temp = 298.0305 +PotEng = -3912.2100 E_bond = 0.4308 E_angle = 0.8184 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.7402 +E_coul = 27146.6796 E_long = -31789.8790 Press = -229.9052 +Volume = 11130.0273 +---------------- Step 1260000 ----- CPU = 13667.2587 (sec) ---------------- +TotEng = -3217.4283 KinEng = 648.1402 Temp = 300.3282 +PotEng = -3865.5685 E_bond = 0.0796 E_angle = 1.2912 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.0199 +E_coul = 27217.0086 E_long = -31784.9678 Press = -739.9252 +Volume = 11313.3959 +---------------- Step 1265000 ----- CPU = 13723.3427 (sec) ---------------- +TotEng = -3307.6798 KinEng = 651.3500 Temp = 301.8155 +PotEng = -3959.0298 E_bond = 0.2674 E_angle = 0.5920 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9765 +E_coul = 27075.8252 E_long = -31788.6910 Press = -76.7328 +Volume = 11079.6879 +---------------- Step 1270000 ----- CPU = 13778.4337 (sec) ---------------- +TotEng = -3320.7980 KinEng = 625.0853 Temp = 289.6453 +PotEng = -3945.8833 E_bond = 0.3330 E_angle = 1.1980 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0819 +E_coul = 27098.6792 E_long = -31790.1754 Press = -478.8753 +Volume = 11342.2084 +---------------- Step 1275000 ----- CPU = 13833.7250 (sec) ---------------- +TotEng = -3350.0462 KinEng = 648.2259 Temp = 300.3679 +PotEng = -3998.2722 E_bond = 0.8755 E_angle = 0.4862 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.9045 +E_coul = 27020.1864 E_long = -31786.7246 Press = 3.6921 +Volume = 10971.6417 +---------------- Step 1280000 ----- CPU = 13887.8428 (sec) ---------------- +TotEng = -3296.2481 KinEng = 688.2845 Temp = 318.9298 +PotEng = -3984.5325 E_bond = 0.2626 E_angle = 1.7364 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8728 +E_coul = 27073.7874 E_long = -31791.1917 Press = -92.5969 +Volume = 11000.8071 +---------------- Step 1285000 ----- CPU = 13942.4327 (sec) ---------------- +TotEng = -3238.4658 KinEng = 658.7887 Temp = 305.2624 +PotEng = -3897.2546 E_bond = 0.7083 E_angle = 1.8761 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6622 +E_coul = 27142.4810 E_long = -31787.9822 Press = 327.0789 +Volume = 11096.7753 +---------------- Step 1290000 ----- CPU = 13996.5881 (sec) ---------------- +TotEng = -3265.1976 KinEng = 676.8353 Temp = 313.6246 +PotEng = -3942.0328 E_bond = 1.0306 E_angle = 0.7597 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6843 +E_coul = 27120.9468 E_long = -31789.4542 Press = -599.0186 +Volume = 11161.8387 +---------------- Step 1295000 ----- CPU = 14052.8587 (sec) ---------------- +TotEng = -3269.2855 KinEng = 641.5182 Temp = 297.2597 +PotEng = -3910.8037 E_bond = 0.0656 E_angle = 2.1198 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.1584 +E_coul = 27185.9686 E_long = -31787.1160 Press = -959.3825 +Volume = 11211.9888 adapt lambda = 0.65 q1 = -0.156 q2 = 0.039 ----------------- Step 1300000 ----- CPU = 7081.7022 (sec) ---------------- -TotEng = -3321.4253 KinEng = 616.1819 Temp = 285.5197 -PotEng = -3937.6072 E_bond = 0.7222 E_angle = 0.9021 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5425 -E_coul = 27048.5340 E_long = -31741.3080 Press = 97.0778 -Volume = 11066.1574 ----------------- Step 1305000 ----- CPU = 7107.4778 (sec) ---------------- -TotEng = -3274.6335 KinEng = 668.3755 Temp = 309.7046 -PotEng = -3943.0090 E_bond = 0.4478 E_angle = 0.4106 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9049 -E_coul = 27053.2858 E_long = -31740.0580 Press = -203.3015 -Volume = 11140.2237 ----------------- Step 1310000 ----- CPU = 7132.4319 (sec) ---------------- -TotEng = -3370.2664 KinEng = 628.2346 Temp = 291.1045 -PotEng = -3998.5010 E_bond = 0.5991 E_angle = 2.0384 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.0634 -E_coul = 26963.9064 E_long = -31744.1083 Press = 227.3852 -Volume = 10996.5411 ----------------- Step 1315000 ----- CPU = 7157.6727 (sec) ---------------- -TotEng = -3264.9503 KinEng = 684.6398 Temp = 317.2410 -PotEng = -3949.5901 E_bond = 0.5734 E_angle = 0.5974 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5418 -E_coul = 27047.0065 E_long = -31740.3091 Press = -53.8572 -Volume = 11116.2122 ----------------- Step 1320000 ----- CPU = 7183.4361 (sec) ---------------- -TotEng = -3325.3337 KinEng = 636.7933 Temp = 295.0704 -PotEng = -3962.1270 E_bond = 0.2803 E_angle = 2.0851 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.8307 -E_coul = 27025.5524 E_long = -31741.8756 Press = -195.2843 -Volume = 11173.1478 ----------------- Step 1325000 ----- CPU = 7210.6033 (sec) ---------------- -TotEng = -3300.4001 KinEng = 639.7867 Temp = 296.4574 -PotEng = -3940.1868 E_bond = 0.2963 E_angle = 1.8925 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5225 -E_coul = 27082.1558 E_long = -31742.0539 Press = 50.2610 -Volume = 10786.1861 ----------------- Step 1330000 ----- CPU = 7238.4087 (sec) ---------------- -TotEng = -3384.0093 KinEng = 621.2372 Temp = 287.8622 -PotEng = -4005.2465 E_bond = 0.8196 E_angle = 1.5734 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.0943 -E_coul = 27042.6773 E_long = -31742.4111 Press = -1875.4813 -Volume = 11274.2162 ----------------- Step 1335000 ----- CPU = 7265.2498 (sec) ---------------- -TotEng = -3379.5408 KinEng = 620.2135 Temp = 287.3878 -PotEng = -3999.7543 E_bond = 0.7096 E_angle = 1.2435 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8161 -E_coul = 26991.7451 E_long = -31742.2687 Press = -385.1466 -Volume = 11005.2815 ----------------- Step 1340000 ----- CPU = 7292.3773 (sec) ---------------- -TotEng = -3342.6837 KinEng = 615.6947 Temp = 285.2940 -PotEng = -3958.3785 E_bond = 1.3046 E_angle = 0.2929 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.7517 -E_coul = 27103.2124 E_long = -31740.9400 Press = -1508.7013 -Volume = 11084.7566 ----------------- Step 1345000 ----- CPU = 7319.4717 (sec) ---------------- -TotEng = -3254.9318 KinEng = 641.8017 Temp = 297.3911 -PotEng = -3896.7335 E_bond = 0.4114 E_angle = 1.3944 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.5930 -E_coul = 27113.6942 E_long = -31740.8265 Press = 85.3338 -Volume = 11105.3733 ----------------- Step 1350000 ----- CPU = 7346.8002 (sec) ---------------- -TotEng = -3353.8719 KinEng = 623.4506 Temp = 288.8878 -PotEng = -3977.3225 E_bond = 0.3949 E_angle = 2.2115 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6491 -E_coul = 26981.3783 E_long = -31738.9563 Press = 393.6827 -Volume = 10803.9330 ----------------- Step 1355000 ----- CPU = 7374.2784 (sec) ---------------- -TotEng = -3325.7905 KinEng = 644.2732 Temp = 298.5363 -PotEng = -3970.0637 E_bond = 1.1333 E_angle = 0.9280 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7748 -E_coul = 27005.6327 E_long = -31740.5324 Press = 189.4937 -Volume = 10958.5523 ----------------- Step 1360000 ----- CPU = 7401.2690 (sec) ---------------- -TotEng = -3217.7528 KinEng = 665.2754 Temp = 308.2681 -PotEng = -3883.0283 E_bond = 0.2456 E_angle = 2.5143 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.8235 -E_coul = 27074.7950 E_long = -31741.4068 Press = 1267.1332 -Volume = 11096.0444 ----------------- Step 1365000 ----- CPU = 7428.6513 (sec) ---------------- -TotEng = -3309.0672 KinEng = 657.0867 Temp = 304.4737 -PotEng = -3966.1539 E_bond = 1.0764 E_angle = 2.5280 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.1531 -E_coul = 27026.3574 E_long = -31743.2688 Press = 260.0508 -Volume = 10885.6848 ----------------- Step 1370000 ----- CPU = 7455.7218 (sec) ---------------- -TotEng = -3275.1721 KinEng = 633.6952 Temp = 293.6348 -PotEng = -3908.8673 E_bond = 0.6948 E_angle = 1.8737 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.2418 -E_coul = 27136.3623 E_long = -31741.0399 Press = -744.9744 -Volume = 11058.0309 ----------------- Step 1375000 ----- CPU = 7483.3550 (sec) ---------------- -TotEng = -3288.6133 KinEng = 674.6234 Temp = 312.5997 -PotEng = -3963.2367 E_bond = 0.3221 E_angle = 1.3543 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.2978 -E_coul = 27022.4542 E_long = -31742.6652 Press = 414.0321 -Volume = 10907.3052 ----------------- Step 1380000 ----- CPU = 7510.9944 (sec) ---------------- -TotEng = -3300.0933 KinEng = 657.6485 Temp = 304.7340 -PotEng = -3957.7418 E_bond = 1.2502 E_angle = 2.1792 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7074 -E_coul = 27019.1938 E_long = -31743.0723 Press = 496.9406 -Volume = 10814.6858 ----------------- Step 1385000 ----- CPU = 7538.2610 (sec) ---------------- -TotEng = -3319.5000 KinEng = 635.0022 Temp = 294.2404 -PotEng = -3954.5022 E_bond = 0.5196 E_angle = 1.3701 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.0025 -E_coul = 27062.0784 E_long = -31743.4728 Press = -308.8739 -Volume = 11112.3503 ----------------- Step 1390000 ----- CPU = 7565.3347 (sec) ---------------- -TotEng = -3318.3020 KinEng = 643.8400 Temp = 298.3356 -PotEng = -3962.1420 E_bond = 1.1680 E_angle = 1.1490 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.4492 -E_coul = 27054.9531 E_long = -31740.8614 Press = -473.0017 -Volume = 10942.5218 ----------------- Step 1395000 ----- CPU = 7592.3910 (sec) ---------------- -TotEng = -3239.3674 KinEng = 643.7258 Temp = 298.2827 -PotEng = -3883.0932 E_bond = 0.2258 E_angle = 1.4860 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.9650 -E_coul = 27175.4138 E_long = -31741.1838 Press = -839.8894 -Volume = 11113.0638 +---------------- Step 1300000 ----- CPU = 14108.0438 (sec) ---------------- +TotEng = -3321.6480 KinEng = 646.8657 Temp = 299.7376 +PotEng = -3968.5137 E_bond = 0.8177 E_angle = 0.8770 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3898 +E_coul = 27069.5036 E_long = -31790.1017 Press = -32.5583 +Volume = 10948.9802 +---------------- Step 1305000 ----- CPU = 14159.3408 (sec) ---------------- +TotEng = -3319.8377 KinEng = 623.0280 Temp = 288.6920 +PotEng = -3942.8658 E_bond = 0.1130 E_angle = 1.6784 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9540 +E_coul = 27105.2517 E_long = -31789.8629 Press = -91.4352 +Volume = 11036.9573 +---------------- Step 1310000 ----- CPU = 14210.3525 (sec) ---------------- +TotEng = -3281.3536 KinEng = 642.9095 Temp = 297.9044 +PotEng = -3924.2631 E_bond = 0.4002 E_angle = 1.5112 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.5152 +E_coul = 27160.5249 E_long = -31792.2146 Press = -512.8431 +Volume = 10898.9240 +---------------- Step 1315000 ----- CPU = 14261.2196 (sec) ---------------- +TotEng = -3350.3880 KinEng = 617.6906 Temp = 286.2188 +PotEng = -3968.0786 E_bond = 0.5968 E_angle = 1.1403 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.0144 +E_coul = 27034.2095 E_long = -31783.0396 Press = 353.7070 +Volume = 11136.4052 +---------------- Step 1320000 ----- CPU = 14312.2473 (sec) ---------------- +TotEng = -3313.1777 KinEng = 606.5544 Temp = 281.0586 +PotEng = -3919.7321 E_bond = 0.4877 E_angle = 0.6819 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.7117 +E_coul = 27169.9763 E_long = -31784.5898 Press = -700.0487 +Volume = 10889.7877 +---------------- Step 1325000 ----- CPU = 14369.1072 (sec) ---------------- +TotEng = -3305.3461 KinEng = 647.0726 Temp = 299.8335 +PotEng = -3952.4187 E_bond = 0.9115 E_angle = 1.9705 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.0824 +E_coul = 27062.9280 E_long = -31786.3111 Press = 574.4174 +Volume = 10764.4057 +---------------- Step 1330000 ----- CPU = 14424.7229 (sec) ---------------- +TotEng = -3327.6654 KinEng = 618.5120 Temp = 286.5994 +PotEng = -3946.1774 E_bond = 0.9704 E_angle = 1.3114 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2318 +E_coul = 27147.9869 E_long = -31786.6779 Press = -814.2627 +Volume = 10986.7334 +---------------- Step 1335000 ----- CPU = 14481.2105 (sec) ---------------- +TotEng = -3314.6029 KinEng = 658.4166 Temp = 305.0900 +PotEng = -3973.0195 E_bond = 0.7976 E_angle = 1.7159 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.4581 +E_coul = 27117.7722 E_long = -31790.7633 Press = -822.9183 +Volume = 10877.3485 +---------------- Step 1340000 ----- CPU = 14536.0535 (sec) ---------------- +TotEng = -3299.3356 KinEng = 657.7791 Temp = 304.7945 +PotEng = -3957.1147 E_bond = 1.1083 E_angle = 0.9294 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.5528 +E_coul = 27109.8847 E_long = -31790.5899 Press = -261.0319 +Volume = 10989.2763 +---------------- Step 1345000 ----- CPU = 14590.9873 (sec) ---------------- +TotEng = -3302.6584 KinEng = 632.3764 Temp = 293.0237 +PotEng = -3935.0348 E_bond = 0.4296 E_angle = 2.6252 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6121 +E_coul = 27120.8340 E_long = -31790.5357 Press = -143.5464 +Volume = 10881.6753 +---------------- Step 1350000 ----- CPU = 14648.3612 (sec) ---------------- +TotEng = -3330.7799 KinEng = 631.0968 Temp = 292.4308 +PotEng = -3961.8767 E_bond = 0.5033 E_angle = 2.3614 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.2036 +E_coul = 27107.5296 E_long = -31790.4745 Press = -797.7266 +Volume = 11175.3592 +---------------- Step 1355000 ----- CPU = 14703.8921 (sec) ---------------- +TotEng = -3305.2266 KinEng = 666.1170 Temp = 308.6581 +PotEng = -3971.3436 E_bond = 0.3713 E_angle = 1.5838 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3037 +E_coul = 27073.7658 E_long = -31787.3682 Press = -513.0996 +Volume = 11172.3515 +---------------- Step 1360000 ----- CPU = 14759.9593 (sec) ---------------- +TotEng = -3351.9109 KinEng = 626.1190 Temp = 290.1242 +PotEng = -3978.0299 E_bond = 0.4412 E_angle = 2.7623 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.8199 +E_coul = 27006.7123 E_long = -31789.7655 Press = 869.3099 +Volume = 10961.2347 +---------------- Step 1365000 ----- CPU = 14816.3380 (sec) ---------------- +TotEng = -3307.4043 KinEng = 638.2493 Temp = 295.7451 +PotEng = -3945.6537 E_bond = 0.4697 E_angle = 2.0788 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0866 +E_coul = 27109.3652 E_long = -31790.6540 Press = 80.6579 +Volume = 10893.2776 +---------------- Step 1370000 ----- CPU = 14871.6695 (sec) ---------------- +TotEng = -3294.7371 KinEng = 642.8158 Temp = 297.8610 +PotEng = -3937.5528 E_bond = 0.9157 E_angle = 2.7963 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.3182 +E_coul = 27166.1930 E_long = -31789.7760 Press = -1174.0647 +Volume = 11118.2477 +---------------- Step 1375000 ----- CPU = 14927.9335 (sec) ---------------- +TotEng = -3296.2484 KinEng = 633.8685 Temp = 293.7151 +PotEng = -3930.1168 E_bond = 0.4858 E_angle = 2.7156 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4561 +E_coul = 27107.6459 E_long = -31793.4203 Press = 228.1371 +Volume = 11018.0266 +---------------- Step 1380000 ----- CPU = 14982.1305 (sec) ---------------- +TotEng = -3298.0451 KinEng = 670.0135 Temp = 310.4636 +PotEng = -3968.0586 E_bond = 1.1503 E_angle = 2.7881 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.0256 +E_coul = 27043.4166 E_long = -31788.4392 Press = 300.7269 +Volume = 11090.4714 +---------------- Step 1385000 ----- CPU = 15037.2135 (sec) ---------------- +TotEng = -3239.1597 KinEng = 663.6200 Temp = 307.5011 +PotEng = -3902.7797 E_bond = 0.2580 E_angle = 3.4327 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4510 +E_coul = 27170.1079 E_long = -31789.0293 Press = -87.9011 +Volume = 10910.7064 +---------------- Step 1390000 ----- CPU = 15092.2396 (sec) ---------------- +TotEng = -3299.2791 KinEng = 658.1826 Temp = 304.9815 +PotEng = -3957.4617 E_bond = 0.1277 E_angle = 3.8910 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3072 +E_coul = 27064.2504 E_long = -31788.0379 Press = 244.9563 +Volume = 10960.0833 +---------------- Step 1395000 ----- CPU = 15147.7542 (sec) ---------------- +TotEng = -3222.8583 KinEng = 656.0376 Temp = 303.9876 +PotEng = -3878.8959 E_bond = 0.1238 E_angle = 3.7461 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7134 +E_coul = 27172.4780 E_long = -31789.9572 Press = 846.0042 +Volume = 10727.7675 adapt lambda = 0.7 q1 = -0.168 q2 = 0.042 ----------------- Step 1400000 ----- CPU = 7619.1973 (sec) ---------------- -TotEng = -3337.7955 KinEng = 637.1956 Temp = 295.2568 -PotEng = -3974.9912 E_bond = 0.8375 E_angle = 1.7703 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.1046 -E_coul = 26993.2408 E_long = -31740.9443 Press = 349.6955 -Volume = 10980.2158 ----------------- Step 1405000 ----- CPU = 7645.1213 (sec) ---------------- -TotEng = -3295.4581 KinEng = 641.5477 Temp = 297.2734 -PotEng = -3937.0059 E_bond = 1.0666 E_angle = 0.9415 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1260 -E_coul = 27069.7397 E_long = -31742.8797 Press = 372.2692 -Volume = 10779.2018 ----------------- Step 1410000 ----- CPU = 7670.9594 (sec) ---------------- -TotEng = -3262.0895 KinEng = 653.9556 Temp = 303.0229 -PotEng = -3916.0451 E_bond = 0.5347 E_angle = 1.5145 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.7181 -E_coul = 27094.0218 E_long = -31740.8342 Press = -258.1934 -Volume = 11108.8752 ----------------- Step 1415000 ----- CPU = 7696.4869 (sec) ---------------- -TotEng = -3246.9479 KinEng = 666.6781 Temp = 308.9181 -PotEng = -3913.6260 E_bond = 0.6594 E_angle = 2.6786 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.0275 -E_coul = 27107.2779 E_long = -31741.2694 Press = -10.4779 -Volume = 10979.6389 ----------------- Step 1420000 ----- CPU = 7721.8645 (sec) ---------------- -TotEng = -3272.3248 KinEng = 686.1649 Temp = 317.9477 -PotEng = -3958.4898 E_bond = 0.9351 E_angle = 1.2596 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2028 -E_coul = 27017.2667 E_long = -31743.1540 Press = 417.9996 -Volume = 11046.4489 ----------------- Step 1425000 ----- CPU = 7749.5189 (sec) ---------------- -TotEng = -3325.6657 KinEng = 624.9324 Temp = 289.5744 -PotEng = -3950.5981 E_bond = 0.2500 E_angle = 1.8376 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3781 -E_coul = 27054.8231 E_long = -31742.8868 Press = 428.9249 -Volume = 10659.0913 ----------------- Step 1430000 ----- CPU = 7776.6245 (sec) ---------------- -TotEng = -3258.6240 KinEng = 670.8535 Temp = 310.8528 -PotEng = -3929.4775 E_bond = 0.5970 E_angle = 0.9294 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1838 -E_coul = 27078.8052 E_long = -31740.9930 Press = -293.1907 -Volume = 11318.5857 ----------------- Step 1435000 ----- CPU = 7803.8034 (sec) ---------------- -TotEng = -3342.8828 KinEng = 614.9354 Temp = 284.9421 -PotEng = -3957.8181 E_bond = 0.8371 E_angle = 0.6746 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8162 -E_coul = 27053.6670 E_long = -31743.8130 Press = 418.5909 -Volume = 10642.6422 ----------------- Step 1440000 ----- CPU = 7831.9910 (sec) ---------------- -TotEng = -3259.5780 KinEng = 633.6444 Temp = 293.6113 -PotEng = -3893.2224 E_bond = 1.8787 E_angle = 0.7920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9942 -E_coul = 27134.2148 E_long = -31743.1021 Press = -33.5964 -Volume = 11150.5285 ----------------- Step 1445000 ----- CPU = 7859.4256 (sec) ---------------- -TotEng = -3318.8487 KinEng = 656.4507 Temp = 304.1790 -PotEng = -3975.2994 E_bond = 0.5759 E_angle = 0.6426 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3072 -E_coul = 27019.3479 E_long = -31741.1729 Press = -119.3736 -Volume = 11075.0817 ----------------- Step 1450000 ----- CPU = 7886.5115 (sec) ---------------- -TotEng = -3328.2958 KinEng = 659.7781 Temp = 305.7208 -PotEng = -3988.0739 E_bond = 1.2488 E_angle = 2.2241 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2080 -E_coul = 27010.1902 E_long = -31739.9450 Press = -641.6638 -Volume = 11073.6466 ----------------- Step 1455000 ----- CPU = 7913.2767 (sec) ---------------- -TotEng = -3328.6969 KinEng = 653.2047 Temp = 302.6749 -PotEng = -3981.9016 E_bond = 0.7461 E_angle = 1.9842 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7060 -E_coul = 27011.9628 E_long = -31744.3007 Press = -100.6374 -Volume = 10926.9422 ----------------- Step 1460000 ----- CPU = 7940.4736 (sec) ---------------- -TotEng = -3263.7893 KinEng = 631.4495 Temp = 292.5942 -PotEng = -3895.2388 E_bond = 0.4090 E_angle = 1.2068 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5716 -E_coul = 27063.7415 E_long = -31743.1678 Press = 950.0470 -Volume = 11196.3940 ----------------- Step 1465000 ----- CPU = 7967.0251 (sec) ---------------- -TotEng = -3342.7870 KinEng = 625.7111 Temp = 289.9352 -PotEng = -3968.4981 E_bond = 0.7276 E_angle = 1.7130 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1035 -E_coul = 27023.0020 E_long = -31743.0442 Press = 35.5848 -Volume = 10906.6911 ----------------- Step 1470000 ----- CPU = 7994.1572 (sec) ---------------- -TotEng = -3278.4986 KinEng = 630.0354 Temp = 291.9390 -PotEng = -3908.5339 E_bond = 0.7919 E_angle = 1.7751 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.7906 -E_coul = 27084.3975 E_long = -31740.2891 Press = -317.5109 -Volume = 11427.1024 ----------------- Step 1475000 ----- CPU = 8021.3328 (sec) ---------------- -TotEng = -3380.6273 KinEng = 639.3194 Temp = 296.2409 -PotEng = -4019.9467 E_bond = 0.5352 E_angle = 2.7005 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.9826 -E_coul = 26899.6283 E_long = -31738.7933 Press = 447.1146 -Volume = 11230.3227 ----------------- Step 1480000 ----- CPU = 8048.3933 (sec) ---------------- -TotEng = -3414.8441 KinEng = 626.6257 Temp = 290.3590 -PotEng = -4041.4698 E_bond = 0.2896 E_angle = 2.5661 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.4202 -E_coul = 26908.0253 E_long = -31743.7711 Press = 556.1708 -Volume = 10866.7661 ----------------- Step 1485000 ----- CPU = 8075.4557 (sec) ---------------- -TotEng = -3296.4528 KinEng = 658.8590 Temp = 305.2949 -PotEng = -3955.3118 E_bond = 1.3459 E_angle = 0.9571 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.0921 -E_coul = 26990.9891 E_long = -31741.6960 Press = 1448.8294 -Volume = 10806.8348 ----------------- Step 1490000 ----- CPU = 8102.8401 (sec) ---------------- -TotEng = -3283.4419 KinEng = 668.7475 Temp = 309.8770 -PotEng = -3952.1894 E_bond = 1.2833 E_angle = 2.2137 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.2051 -E_coul = 27046.5012 E_long = -31742.3927 Press = 628.9855 -Volume = 10718.0288 ----------------- Step 1495000 ----- CPU = 8131.1825 (sec) ---------------- -TotEng = -3249.3485 KinEng = 652.1038 Temp = 302.1648 -PotEng = -3901.4523 E_bond = 0.7830 E_angle = 1.3550 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8364 -E_coul = 27089.7113 E_long = -31742.1380 Press = 130.3557 -Volume = 11122.7210 +---------------- Step 1400000 ----- CPU = 15202.7450 (sec) ---------------- +TotEng = -3269.6812 KinEng = 647.3587 Temp = 299.9661 +PotEng = -3917.0399 E_bond = 1.9087 E_angle = 2.8773 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5719 +E_coul = 27140.2906 E_long = -31786.6885 Press = -550.2613 +Volume = 11001.7790 +---------------- Step 1405000 ----- CPU = 15254.1717 (sec) ---------------- +TotEng = -3346.8807 KinEng = 653.2341 Temp = 302.6885 +PotEng = -4000.1148 E_bond = 0.7037 E_angle = 3.2854 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.5089 +E_coul = 27006.4108 E_long = -31791.0236 Press = 623.4440 +Volume = 10892.3807 +---------------- Step 1410000 ----- CPU = 15305.4991 (sec) ---------------- +TotEng = -3260.1744 KinEng = 669.4664 Temp = 310.2101 +PotEng = -3929.6408 E_bond = 0.0948 E_angle = 3.9410 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.1388 +E_coul = 27079.7746 E_long = -31788.5899 Press = 646.2887 +Volume = 11104.6756 +---------------- Step 1415000 ----- CPU = 15355.9174 (sec) ---------------- +TotEng = -3270.8132 KinEng = 666.7085 Temp = 308.9321 +PotEng = -3937.5217 E_bond = 1.6469 E_angle = 1.6193 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.8946 +E_coul = 27135.8132 E_long = -31789.4956 Press = -797.7315 +Volume = 11013.9841 +---------------- Step 1420000 ----- CPU = 15406.1995 (sec) ---------------- +TotEng = -3302.7831 KinEng = 676.4333 Temp = 313.4383 +PotEng = -3979.2164 E_bond = 1.9743 E_angle = 2.3670 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.1703 +E_coul = 27090.3546 E_long = -31791.0827 Press = -687.0794 +Volume = 10957.9493 +---------------- Step 1425000 ----- CPU = 15462.5426 (sec) ---------------- +TotEng = -3281.8301 KinEng = 619.7601 Temp = 287.1777 +PotEng = -3901.5902 E_bond = 0.3814 E_angle = 2.0553 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.5081 +E_coul = 27204.7143 E_long = -31789.2494 Press = -631.3984 +Volume = 10888.7728 +---------------- Step 1430000 ----- CPU = 15516.8079 (sec) ---------------- +TotEng = -3320.3182 KinEng = 650.8550 Temp = 301.5861 +PotEng = -3971.1732 E_bond = 0.8009 E_angle = 0.7620 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8159 +E_coul = 27056.5002 E_long = -31789.0523 Press = -93.0277 +Volume = 11219.9092 +---------------- Step 1435000 ----- CPU = 15569.7553 (sec) ---------------- +TotEng = -3239.8807 KinEng = 633.5551 Temp = 293.5699 +PotEng = -3873.4358 E_bond = 1.4649 E_angle = 1.7433 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4270 +E_coul = 27146.8061 E_long = -31788.8770 Press = 793.3144 +Volume = 11242.5890 +---------------- Step 1440000 ----- CPU = 15624.0299 (sec) ---------------- +TotEng = -3276.7984 KinEng = 638.3550 Temp = 295.7940 +PotEng = -3915.1534 E_bond = 0.5992 E_angle = 3.1616 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0711 +E_coul = 27127.9896 E_long = -31790.9750 Press = 126.7113 +Volume = 11161.8241 +---------------- Step 1445000 ----- CPU = 15678.7742 (sec) ---------------- +TotEng = -3363.1190 KinEng = 630.8634 Temp = 292.3226 +PotEng = -3993.9824 E_bond = 1.4133 E_angle = 2.0890 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.8875 +E_coul = 27049.1570 E_long = -31792.5293 Press = -681.4970 +Volume = 11146.2994 +---------------- Step 1450000 ----- CPU = 15733.4282 (sec) ---------------- +TotEng = -3343.7654 KinEng = 634.4131 Temp = 293.9675 +PotEng = -3978.1785 E_bond = 0.7532 E_angle = 2.5620 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3602 +E_coul = 27054.4603 E_long = -31791.3142 Press = 36.9465 +Volume = 10974.1857 +---------------- Step 1455000 ----- CPU = 15788.5031 (sec) ---------------- +TotEng = -3350.5305 KinEng = 628.9213 Temp = 291.4228 +PotEng = -3979.4519 E_bond = 0.3162 E_angle = 1.6727 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.2243 +E_coul = 27065.5812 E_long = -31788.2463 Press = -63.2590 +Volume = 10969.0691 +---------------- Step 1460000 ----- CPU = 15843.2838 (sec) ---------------- +TotEng = -3266.8435 KinEng = 672.2209 Temp = 311.4864 +PotEng = -3939.0644 E_bond = 0.8068 E_angle = 3.0546 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8066 +E_coul = 27122.9118 E_long = -31787.6441 Press = -381.2844 +Volume = 11011.7387 +---------------- Step 1465000 ----- CPU = 15899.2341 (sec) ---------------- +TotEng = -3280.0231 KinEng = 653.2214 Temp = 302.6826 +PotEng = -3933.2444 E_bond = 0.3462 E_angle = 0.4914 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.1351 +E_coul = 27133.1941 E_long = -31787.4112 Press = -736.6832 +Volume = 11127.9101 +---------------- Step 1470000 ----- CPU = 15953.6735 (sec) ---------------- +TotEng = -3312.4636 KinEng = 651.0978 Temp = 301.6986 +PotEng = -3963.5613 E_bond = 1.1106 E_angle = 3.3133 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.2730 +E_coul = 27022.2917 E_long = -31787.5500 Press = 927.6845 +Volume = 10964.0544 +---------------- Step 1475000 ----- CPU = 16009.0159 (sec) ---------------- +TotEng = -3263.5507 KinEng = 647.8129 Temp = 300.1765 +PotEng = -3911.3636 E_bond = 1.4912 E_angle = 2.6568 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 673.1199 +E_coul = 27204.1926 E_long = -31792.8242 Press = -1492.5307 +Volume = 11171.4898 +---------------- Step 1480000 ----- CPU = 16061.2390 (sec) ---------------- +TotEng = -3260.1209 KinEng = 678.0353 Temp = 314.1807 +PotEng = -3938.1562 E_bond = 1.2107 E_angle = 1.9329 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9800 +E_coul = 27100.8151 E_long = -31789.0949 Press = 958.9255 +Volume = 10647.1271 +---------------- Step 1485000 ----- CPU = 16111.3168 (sec) ---------------- +TotEng = -3349.6194 KinEng = 619.2828 Temp = 286.9566 +PotEng = -3968.9023 E_bond = 1.3829 E_angle = 1.8557 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.5568 +E_coul = 27027.8561 E_long = -31788.5538 Press = 527.6567 +Volume = 11048.2329 +---------------- Step 1490000 ----- CPU = 16160.0930 (sec) ---------------- +TotEng = -3333.7489 KinEng = 632.4927 Temp = 293.0776 +PotEng = -3966.2416 E_bond = 1.0831 E_angle = 0.4771 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.6380 +E_coul = 27033.6445 E_long = -31791.0842 Press = 1019.3466 +Volume = 10982.4433 +---------------- Step 1495000 ----- CPU = 16209.5400 (sec) ---------------- +TotEng = -3292.8415 KinEng = 642.8206 Temp = 297.8632 +PotEng = -3935.6621 E_bond = 2.3123 E_angle = 1.2462 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.0809 +E_coul = 27065.7845 E_long = -31787.0861 Press = 216.2180 +Volume = 11174.0313 adapt lambda = 0.75 q1 = -0.18 q2 = 0.045 ----------------- Step 1500000 ----- CPU = 8158.4070 (sec) ---------------- -TotEng = -3345.1650 KinEng = 632.5554 Temp = 293.1066 -PotEng = -3977.7203 E_bond = 0.5328 E_angle = 1.2104 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8100 -E_coul = 27021.6915 E_long = -31744.9649 Press = 185.6905 -Volume = 10827.0834 ----------------- Step 1505000 ----- CPU = 8184.2268 (sec) ---------------- -TotEng = -3356.8611 KinEng = 638.5133 Temp = 295.8674 -PotEng = -3995.3744 E_bond = 0.3164 E_angle = 1.4629 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.4904 -E_coul = 26994.2269 E_long = -31741.8709 Press = -274.9885 -Volume = 11011.3832 ----------------- Step 1510000 ----- CPU = 8209.7919 (sec) ---------------- -TotEng = -3264.7092 KinEng = 657.5692 Temp = 304.6973 -PotEng = -3922.2784 E_bond = 0.3041 E_angle = 2.4702 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.2806 -E_coul = 27111.5082 E_long = -31742.8414 Press = -187.9682 -Volume = 10927.1372 ----------------- Step 1515000 ----- CPU = 8235.2332 (sec) ---------------- -TotEng = -3339.9994 KinEng = 626.8422 Temp = 290.4593 -PotEng = -3966.8416 E_bond = 0.5534 E_angle = 2.0982 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8584 -E_coul = 27026.1277 E_long = -31740.4793 Press = 100.8718 -Volume = 10840.9880 ----------------- Step 1520000 ----- CPU = 8261.0681 (sec) ---------------- -TotEng = -3272.2512 KinEng = 642.9603 Temp = 297.9280 -PotEng = -3915.2115 E_bond = 1.2007 E_angle = 1.3120 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5660 -E_coul = 27052.8958 E_long = -31743.1859 Press = 823.5532 -Volume = 11016.7914 ----------------- Step 1525000 ----- CPU = 8288.8177 (sec) ---------------- -TotEng = -3321.9500 KinEng = 643.5047 Temp = 298.1802 -PotEng = -3965.4547 E_bond = 0.5927 E_angle = 0.3605 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.0272 -E_coul = 26971.4148 E_long = -31741.8498 Press = 772.5237 -Volume = 11110.3218 ----------------- Step 1530000 ----- CPU = 8316.1323 (sec) ---------------- -TotEng = -3360.6554 KinEng = 636.2195 Temp = 294.8045 -PotEng = -3996.8750 E_bond = 0.7981 E_angle = 0.5705 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.3867 -E_coul = 26980.3214 E_long = -31743.9517 Press = -152.3108 -Volume = 11006.4919 ----------------- Step 1535000 ----- CPU = 8343.3690 (sec) ---------------- -TotEng = -3313.1967 KinEng = 666.6414 Temp = 308.9011 -PotEng = -3979.8381 E_bond = 1.1262 E_angle = 0.9562 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.8698 -E_coul = 27023.3331 E_long = -31742.1234 Press = -408.2659 -Volume = 11068.0187 ----------------- Step 1540000 ----- CPU = 8371.1064 (sec) ---------------- -TotEng = -3237.3802 KinEng = 658.2338 Temp = 305.0052 -PotEng = -3895.6140 E_bond = 0.4659 E_angle = 2.7845 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.5999 -E_coul = 27173.4730 E_long = -31737.9372 Press = -736.6780 -Volume = 10898.2196 ----------------- Step 1545000 ----- CPU = 8399.1267 (sec) ---------------- -TotEng = -3307.2401 KinEng = 623.6958 Temp = 289.0014 -PotEng = -3930.9359 E_bond = 1.3150 E_angle = 1.6111 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.5992 -E_coul = 27052.9134 E_long = -31742.3747 Press = 781.1830 -Volume = 10805.5328 ----------------- Step 1550000 ----- CPU = 8427.0093 (sec) ---------------- -TotEng = -3320.8660 KinEng = 638.9799 Temp = 296.0836 -PotEng = -3959.8460 E_bond = 0.6301 E_angle = 2.1943 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.7784 -E_coul = 27060.8622 E_long = -31741.3109 Press = -538.9203 -Volume = 10821.1122 ----------------- Step 1555000 ----- CPU = 8454.2843 (sec) ---------------- -TotEng = -3265.6755 KinEng = 664.3541 Temp = 307.8412 -PotEng = -3930.0296 E_bond = 0.4226 E_angle = 1.9918 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.9651 -E_coul = 27084.8721 E_long = -31742.2811 Press = -102.8115 -Volume = 10907.7282 ----------------- Step 1560000 ----- CPU = 8481.6574 (sec) ---------------- -TotEng = -3273.1593 KinEng = 646.0304 Temp = 299.3506 -PotEng = -3919.1897 E_bond = 1.1588 E_angle = 1.1648 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6872 -E_coul = 27078.6705 E_long = -31740.8711 Press = -80.2086 -Volume = 11024.3450 ----------------- Step 1565000 ----- CPU = 8509.3545 (sec) ---------------- -TotEng = -3270.6208 KinEng = 653.2085 Temp = 302.6767 -PotEng = -3923.8292 E_bond = 0.2792 E_angle = 2.7830 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6908 -E_coul = 27037.1409 E_long = -31741.7231 Press = 876.2949 -Volume = 10910.6870 ----------------- Step 1570000 ----- CPU = 8536.5446 (sec) ---------------- -TotEng = -3325.9349 KinEng = 646.3388 Temp = 299.4935 -PotEng = -3972.2736 E_bond = 0.7875 E_angle = 0.5667 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.1741 -E_coul = 26982.3365 E_long = -31743.1385 Press = 425.8262 -Volume = 11124.1749 ----------------- Step 1575000 ----- CPU = 8563.8922 (sec) ---------------- -TotEng = -3311.5706 KinEng = 642.8058 Temp = 297.8564 -PotEng = -3954.3764 E_bond = 0.6817 E_angle = 0.7578 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.0048 -E_coul = 27096.4970 E_long = -31740.3177 Press = -1382.2522 -Volume = 11027.7746 ----------------- Step 1580000 ----- CPU = 8591.4701 (sec) ---------------- -TotEng = -3281.9540 KinEng = 684.2291 Temp = 317.0507 -PotEng = -3966.1831 E_bond = 0.5997 E_angle = 0.7839 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.0730 -E_coul = 27043.3525 E_long = -31738.9923 Press = -779.9540 -Volume = 11213.6112 ----------------- Step 1585000 ----- CPU = 8619.0329 (sec) ---------------- -TotEng = -3242.8287 KinEng = 648.0810 Temp = 300.3008 -PotEng = -3890.9097 E_bond = 0.7124 E_angle = 0.5087 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 662.8121 -E_coul = 27185.8677 E_long = -31740.8105 Press = -1184.0377 -Volume = 11293.3578 ----------------- Step 1590000 ----- CPU = 8646.4903 (sec) ---------------- -TotEng = -3277.3748 KinEng = 666.6508 Temp = 308.9054 -PotEng = -3944.0256 E_bond = 0.1946 E_angle = 0.5970 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9631 -E_coul = 27075.3094 E_long = -31742.0898 Press = -449.0253 -Volume = 11087.0834 ----------------- Step 1595000 ----- CPU = 8673.9330 (sec) ---------------- -TotEng = -3263.4050 KinEng = 649.7336 Temp = 301.0665 -PotEng = -3913.1386 E_bond = 0.8400 E_angle = 2.7077 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.8821 -E_coul = 27100.9041 E_long = -31742.4725 Press = 126.2520 -Volume = 10877.9606 +---------------- Step 1500000 ----- CPU = 16258.7198 (sec) ---------------- +TotEng = -3253.8512 KinEng = 642.0039 Temp = 297.4848 +PotEng = -3895.8551 E_bond = 0.7898 E_angle = 1.8483 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8795 +E_coul = 27161.0195 E_long = -31790.3921 Press = 100.4350 +Volume = 11183.3393 +---------------- Step 1505000 ----- CPU = 16303.2275 (sec) ---------------- +TotEng = -3372.2456 KinEng = 622.6435 Temp = 288.5138 +PotEng = -3994.8890 E_bond = 0.2947 E_angle = 0.3971 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1355 +E_coul = 27074.6368 E_long = -31786.3532 Press = -690.9442 +Volume = 10801.7604 +---------------- Step 1510000 ----- CPU = 16350.9727 (sec) ---------------- +TotEng = -3289.5771 KinEng = 649.6323 Temp = 301.0196 +PotEng = -3939.2094 E_bond = 0.8445 E_angle = 1.9723 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.5314 +E_coul = 27068.4306 E_long = -31785.9882 Press = 742.7641 +Volume = 11048.4412 +---------------- Step 1515000 ----- CPU = 16403.2225 (sec) ---------------- +TotEng = -3391.7089 KinEng = 596.1450 Temp = 276.2352 +PotEng = -3987.8539 E_bond = 0.9053 E_angle = 2.6316 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5806 +E_coul = 27057.9264 E_long = -31789.8979 Press = -210.8323 +Volume = 10921.1315 +---------------- Step 1520000 ----- CPU = 16455.3199 (sec) ---------------- +TotEng = -3295.8478 KinEng = 644.7565 Temp = 298.7603 +PotEng = -3940.6043 E_bond = 0.6540 E_angle = 1.7050 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0133 +E_coul = 27126.4924 E_long = -31790.4690 Press = -702.4609 +Volume = 11194.0331 +---------------- Step 1525000 ----- CPU = 16509.7985 (sec) ---------------- +TotEng = -3287.6453 KinEng = 663.7507 Temp = 307.5616 +PotEng = -3951.3960 E_bond = 2.0209 E_angle = 1.0455 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.0651 +E_coul = 27073.7163 E_long = -31790.2439 Press = 582.4588 +Volume = 10913.6111 +---------------- Step 1530000 ----- CPU = 16565.1297 (sec) ---------------- +TotEng = -3306.8587 KinEng = 691.3843 Temp = 320.3661 +PotEng = -3998.2429 E_bond = 1.2656 E_angle = 1.8074 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4976 +E_coul = 27021.4672 E_long = -31788.2807 Press = 328.6464 +Volume = 10898.2857 +---------------- Step 1535000 ----- CPU = 16619.8402 (sec) ---------------- +TotEng = -3315.6627 KinEng = 652.4577 Temp = 302.3288 +PotEng = -3968.1204 E_bond = 1.4846 E_angle = 1.9827 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9305 +E_coul = 27084.5440 E_long = -31788.0622 Press = 72.9274 +Volume = 10911.6507 +---------------- Step 1540000 ----- CPU = 16674.0322 (sec) ---------------- +TotEng = -3392.0238 KinEng = 627.5269 Temp = 290.7766 +PotEng = -4019.5508 E_bond = 1.1971 E_angle = 2.0675 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4174 +E_coul = 27007.9088 E_long = -31790.1416 Press = -280.6430 +Volume = 11057.3044 +---------------- Step 1545000 ----- CPU = 16729.5434 (sec) ---------------- +TotEng = -3324.4160 KinEng = 632.3369 Temp = 293.0054 +PotEng = -3956.7529 E_bond = 0.4654 E_angle = 2.7653 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.9396 +E_coul = 27100.8028 E_long = -31790.7261 Press = -398.7744 +Volume = 10967.8646 +---------------- Step 1550000 ----- CPU = 16785.7000 (sec) ---------------- +TotEng = -3303.9838 KinEng = 652.7684 Temp = 302.4728 +PotEng = -3956.7522 E_bond = 0.7640 E_angle = 3.5934 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1919 +E_coul = 27095.7623 E_long = -31791.0637 Press = -210.2118 +Volume = 10902.6009 +---------------- Step 1555000 ----- CPU = 16840.6550 (sec) ---------------- +TotEng = -3352.8875 KinEng = 607.7330 Temp = 281.6047 +PotEng = -3960.6205 E_bond = 0.7187 E_angle = 1.0299 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3344 +E_coul = 27108.1226 E_long = -31786.8261 Press = -405.9740 +Volume = 10962.7913 +---------------- Step 1560000 ----- CPU = 16894.7405 (sec) ---------------- +TotEng = -3296.2056 KinEng = 650.1550 Temp = 301.2618 +PotEng = -3946.3606 E_bond = 1.1749 E_angle = 0.7320 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5040 +E_coul = 27129.5792 E_long = -31788.3508 Press = -967.5566 +Volume = 11306.8648 +---------------- Step 1565000 ----- CPU = 16949.3428 (sec) ---------------- +TotEng = -3303.2815 KinEng = 636.6341 Temp = 294.9966 +PotEng = -3939.9157 E_bond = 0.3645 E_angle = 1.1484 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.2246 +E_coul = 27134.8280 E_long = -31790.4812 Press = -607.3587 +Volume = 11224.5961 +---------------- Step 1570000 ----- CPU = 17004.8970 (sec) ---------------- +TotEng = -3335.8073 KinEng = 630.1817 Temp = 292.0068 +PotEng = -3965.9890 E_bond = 0.9466 E_angle = 2.6699 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.0401 +E_coul = 27093.6645 E_long = -31789.3101 Press = -230.4578 +Volume = 10777.2797 +---------------- Step 1575000 ----- CPU = 17060.9257 (sec) ---------------- +TotEng = -3249.1458 KinEng = 634.5604 Temp = 294.0357 +PotEng = -3883.7062 E_bond = 2.3473 E_angle = 1.2997 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.4905 +E_coul = 27209.5952 E_long = -31791.4388 Press = -275.1468 +Volume = 10729.8234 +---------------- Step 1580000 ----- CPU = 17116.3898 (sec) ---------------- +TotEng = -3301.1768 KinEng = 667.1705 Temp = 309.1462 +PotEng = -3968.3473 E_bond = 0.7364 E_angle = 1.6666 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.1033 +E_coul = 27100.8210 E_long = -31789.6745 Press = -760.9792 +Volume = 10940.2534 +---------------- Step 1585000 ----- CPU = 17171.3206 (sec) ---------------- +TotEng = -3318.1284 KinEng = 657.8794 Temp = 304.8410 +PotEng = -3976.0077 E_bond = 1.8089 E_angle = 1.5036 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.4638 +E_coul = 27032.8795 E_long = -31789.6635 Press = 158.5110 +Volume = 11102.1394 +---------------- Step 1590000 ----- CPU = 17227.0185 (sec) ---------------- +TotEng = -3323.0564 KinEng = 610.8538 Temp = 283.0508 +PotEng = -3933.9103 E_bond = 1.0360 E_angle = 3.6069 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.1021 +E_coul = 27118.6653 E_long = -31787.3205 Press = 44.7839 +Volume = 10852.4126 +---------------- Step 1595000 ----- CPU = 17282.9571 (sec) ---------------- +TotEng = -3320.9120 KinEng = 670.5533 Temp = 310.7137 +PotEng = -3991.4653 E_bond = 0.4064 E_angle = 1.7033 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.2682 +E_coul = 27022.3304 E_long = -31791.1736 Press = 353.2450 +Volume = 11077.3378 adapt lambda = 0.8 q1 = -0.192 q2 = 0.048 ----------------- Step 1600000 ----- CPU = 8701.2761 (sec) ---------------- -TotEng = -3250.7396 KinEng = 669.7291 Temp = 310.3318 -PotEng = -3920.4687 E_bond = 0.6962 E_angle = 0.7018 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 650.5556 -E_coul = 27171.2796 E_long = -31743.7019 Press = -1665.9809 -Volume = 11195.9641 ----------------- Step 1605000 ----- CPU = 8727.7138 (sec) ---------------- -TotEng = -3282.0729 KinEng = 666.3034 Temp = 308.7445 -PotEng = -3948.3763 E_bond = 0.2207 E_angle = 0.9340 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0397 -E_coul = 27048.7321 E_long = -31743.3027 Press = 245.5216 -Volume = 10827.5646 ----------------- Step 1610000 ----- CPU = 8753.4822 (sec) ---------------- -TotEng = -3220.3464 KinEng = 688.0942 Temp = 318.8416 -PotEng = -3908.4407 E_bond = 0.6464 E_angle = 1.0090 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5504 -E_coul = 27140.8921 E_long = -31742.5385 Press = -583.0791 -Volume = 11056.1303 ----------------- Step 1615000 ----- CPU = 8779.3942 (sec) ---------------- -TotEng = -3297.6174 KinEng = 656.5300 Temp = 304.2158 -PotEng = -3954.1475 E_bond = 0.8971 E_angle = 0.5458 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6595 -E_coul = 27041.0626 E_long = -31742.3124 Press = 179.0412 -Volume = 10993.8499 ----------------- Step 1620000 ----- CPU = 8804.9241 (sec) ---------------- -TotEng = -3338.7885 KinEng = 607.4102 Temp = 281.4552 -PotEng = -3946.1987 E_bond = 0.9123 E_angle = 2.1515 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5335 -E_coul = 27043.0688 E_long = -31736.8648 Press = -241.5570 -Volume = 11227.9030 ----------------- Step 1625000 ----- CPU = 8831.6418 (sec) ---------------- -TotEng = -3294.0897 KinEng = 624.5277 Temp = 289.3869 -PotEng = -3918.6173 E_bond = 0.2604 E_angle = 2.2712 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.7590 -E_coul = 27082.0292 E_long = -31740.9371 Press = -47.3053 -Volume = 11112.4614 ----------------- Step 1630000 ----- CPU = 8859.5332 (sec) ---------------- -TotEng = -3317.2526 KinEng = 642.2928 Temp = 297.6187 -PotEng = -3959.5454 E_bond = 1.7470 E_angle = 1.2989 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.7558 -E_coul = 27041.5839 E_long = -31741.9311 Press = -365.1603 -Volume = 11121.2676 ----------------- Step 1635000 ----- CPU = 8886.9293 (sec) ---------------- -TotEng = -3356.6019 KinEng = 642.8444 Temp = 297.8743 -PotEng = -3999.4463 E_bond = 0.2590 E_angle = 1.2884 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.5352 -E_coul = 27051.3760 E_long = -31741.9049 Press = -1660.4330 -Volume = 11119.5193 ----------------- Step 1640000 ----- CPU = 8913.7959 (sec) ---------------- -TotEng = -3274.0205 KinEng = 614.2550 Temp = 284.6268 -PotEng = -3888.2754 E_bond = 0.5851 E_angle = 1.1279 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.7373 -E_coul = 27084.8478 E_long = -31743.5735 Press = 911.0706 -Volume = 11080.2210 ----------------- Step 1645000 ----- CPU = 8940.8963 (sec) ---------------- -TotEng = -3326.1006 KinEng = 656.0583 Temp = 303.9972 -PotEng = -3982.1589 E_bond = 0.7088 E_angle = 0.6643 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3621 -E_coul = 27052.5062 E_long = -31745.4002 Press = -765.8215 -Volume = 10948.6464 ----------------- Step 1650000 ----- CPU = 8967.9314 (sec) ---------------- -TotEng = -3326.9195 KinEng = 640.8257 Temp = 296.9389 -PotEng = -3967.7452 E_bond = 2.1768 E_angle = 0.5854 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.2798 -E_coul = 26999.9878 E_long = -31740.7750 Press = 1164.6287 -Volume = 10668.2662 ----------------- Step 1655000 ----- CPU = 8995.6020 (sec) ---------------- -TotEng = -3294.1071 KinEng = 671.5255 Temp = 311.1642 -PotEng = -3965.6326 E_bond = 1.7074 E_angle = 1.7516 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.8796 -E_coul = 27057.2758 E_long = -31742.2470 Press = -703.7251 -Volume = 10975.0455 ----------------- Step 1660000 ----- CPU = 9023.8188 (sec) ---------------- -TotEng = -3283.6380 KinEng = 679.8785 Temp = 315.0347 -PotEng = -3963.5165 E_bond = 0.5767 E_angle = 1.6123 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0242 -E_coul = 27020.3325 E_long = -31742.0622 Press = 459.7210 -Volume = 10962.7621 ----------------- Step 1665000 ----- CPU = 9051.0202 (sec) ---------------- -TotEng = -3376.6616 KinEng = 618.8926 Temp = 286.7758 -PotEng = -3995.5542 E_bond = 2.1128 E_angle = 1.2483 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5957 -E_coul = 27032.5741 E_long = -31742.0851 Press = -1623.8570 -Volume = 11178.8228 ----------------- Step 1670000 ----- CPU = 9078.1112 (sec) ---------------- -TotEng = -3322.2957 KinEng = 627.3250 Temp = 290.6831 -PotEng = -3949.6207 E_bond = 1.0414 E_angle = 2.0675 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.1752 -E_coul = 27096.1217 E_long = -31742.0264 Press = -1104.9030 -Volume = 11131.2431 ----------------- Step 1675000 ----- CPU = 9105.5140 (sec) ---------------- -TotEng = -3386.8801 KinEng = 656.4844 Temp = 304.1946 -PotEng = -4043.3645 E_bond = 0.8850 E_angle = 3.7450 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.4161 -E_coul = 26877.9055 E_long = -31742.3161 Press = 819.2238 -Volume = 10749.2476 ----------------- Step 1680000 ----- CPU = 9132.4067 (sec) ---------------- -TotEng = -3291.9874 KinEng = 670.2096 Temp = 310.5544 -PotEng = -3962.1969 E_bond = 1.2786 E_angle = 1.6475 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.1291 -E_coul = 27020.4145 E_long = -31740.6667 Press = -11.7377 -Volume = 11114.0334 ----------------- Step 1685000 ----- CPU = 9159.4681 (sec) ---------------- -TotEng = -3289.1361 KinEng = 643.7646 Temp = 298.3006 -PotEng = -3932.9006 E_bond = 1.7181 E_angle = 3.6054 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0999 -E_coul = 27056.5379 E_long = -31741.8620 Press = 388.2544 -Volume = 10712.9806 ----------------- Step 1690000 ----- CPU = 9186.5128 (sec) ---------------- -TotEng = -3353.9799 KinEng = 638.0864 Temp = 295.6696 -PotEng = -3992.0663 E_bond = 1.1169 E_angle = 2.3642 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3010 -E_coul = 27028.8012 E_long = -31746.6496 Press = -709.9731 -Volume = 10816.0977 ----------------- Step 1695000 ----- CPU = 9214.4905 (sec) ---------------- -TotEng = -3299.5345 KinEng = 641.1494 Temp = 297.0889 -PotEng = -3940.6839 E_bond = 2.5632 E_angle = 1.8462 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.1720 -E_coul = 27081.5186 E_long = -31743.7840 Press = -680.7639 -Volume = 11177.7932 +---------------- Step 1600000 ----- CPU = 17338.1295 (sec) ---------------- +TotEng = -3303.0326 KinEng = 624.3769 Temp = 289.3170 +PotEng = -3927.4095 E_bond = 0.2883 E_angle = 0.9315 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.6005 +E_coul = 27186.4156 E_long = -31789.6454 Press = -1040.2919 +Volume = 10950.0010 +---------------- Step 1605000 ----- CPU = 17390.4656 (sec) ---------------- +TotEng = -3265.5144 KinEng = 644.5009 Temp = 298.6419 +PotEng = -3910.0153 E_bond = 1.2008 E_angle = 1.5265 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8617 +E_coul = 27128.0530 E_long = -31791.6573 Press = 105.1460 +Volume = 11082.9724 +---------------- Step 1610000 ----- CPU = 17442.4388 (sec) ---------------- +TotEng = -3293.4260 KinEng = 641.1701 Temp = 297.0984 +PotEng = -3934.5961 E_bond = 1.0614 E_angle = 2.1567 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.9696 +E_coul = 27146.8926 E_long = -31790.6764 Press = -863.1100 +Volume = 11036.5895 +---------------- Step 1615000 ----- CPU = 17494.0378 (sec) ---------------- +TotEng = -3276.8602 KinEng = 642.8089 Temp = 297.8578 +PotEng = -3919.6691 E_bond = 0.5514 E_angle = 1.2419 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.8993 +E_coul = 27185.0123 E_long = -31789.3740 Press = -915.2552 +Volume = 10951.3068 +---------------- Step 1620000 ----- CPU = 17545.8231 (sec) ---------------- +TotEng = -3303.8230 KinEng = 668.3637 Temp = 309.6991 +PotEng = -3972.1868 E_bond = 1.0241 E_angle = 2.8265 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.5279 +E_coul = 27054.1464 E_long = -31785.7116 Press = 70.4596 +Volume = 10949.7138 +---------------- Step 1625000 ----- CPU = 17601.5739 (sec) ---------------- +TotEng = -3385.5344 KinEng = 628.7590 Temp = 291.3475 +PotEng = -4014.2933 E_bond = 0.6037 E_angle = 2.3890 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.1461 +E_coul = 27007.2835 E_long = -31789.7157 Press = 17.3643 +Volume = 10852.1989 +---------------- Step 1630000 ----- CPU = 17657.8019 (sec) ---------------- +TotEng = -3315.0981 KinEng = 648.3522 Temp = 300.4264 +PotEng = -3963.4503 E_bond = 0.1057 E_angle = 2.9770 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 662.4923 +E_coul = 27161.1549 E_long = -31790.1802 Press = -1215.6415 +Volume = 10713.9151 +---------------- Step 1635000 ----- CPU = 17714.6520 (sec) ---------------- +TotEng = -3324.8871 KinEng = 624.2545 Temp = 289.2603 +PotEng = -3949.1416 E_bond = 0.1624 E_angle = 1.8214 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.2117 +E_coul = 27110.5025 E_long = -31788.8397 Press = -268.6045 +Volume = 10941.9701 +---------------- Step 1640000 ----- CPU = 17770.1843 (sec) ---------------- +TotEng = -3256.6091 KinEng = 659.9757 Temp = 305.8124 +PotEng = -3916.5849 E_bond = 0.5332 E_angle = 3.0408 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.9036 +E_coul = 27121.2349 E_long = -31790.2973 Press = 721.5419 +Volume = 10848.7590 +---------------- Step 1645000 ----- CPU = 17825.4385 (sec) ---------------- +TotEng = -3313.6401 KinEng = 639.1534 Temp = 296.1640 +PotEng = -3952.7935 E_bond = 0.2392 E_angle = 0.9102 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 663.3339 +E_coul = 27171.2158 E_long = -31788.4927 Press = -1268.4725 +Volume = 10844.7002 +---------------- Step 1650000 ----- CPU = 17881.1399 (sec) ---------------- +TotEng = -3312.3745 KinEng = 654.7741 Temp = 303.4021 +PotEng = -3967.1486 E_bond = 0.6436 E_angle = 3.3416 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.6340 +E_coul = 27032.6599 E_long = -31789.4277 Press = 875.7902 +Volume = 11032.3536 +---------------- Step 1655000 ----- CPU = 17936.4414 (sec) ---------------- +TotEng = -3330.8471 KinEng = 629.5925 Temp = 291.7337 +PotEng = -3960.4395 E_bond = 0.6680 E_angle = 2.9641 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.9580 +E_coul = 27141.1893 E_long = -31789.2189 Press = -1508.2826 +Volume = 11298.0290 +---------------- Step 1660000 ----- CPU = 17993.5054 (sec) ---------------- +TotEng = -3295.5993 KinEng = 630.3232 Temp = 292.0723 +PotEng = -3925.9225 E_bond = 0.8775 E_angle = 2.1398 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.0031 +E_coul = 27185.0757 E_long = -31788.0186 Press = -1000.1809 +Volume = 10842.0865 +---------------- Step 1665000 ----- CPU = 18050.4756 (sec) ---------------- +TotEng = -3233.4566 KinEng = 655.1262 Temp = 303.5653 +PotEng = -3888.5828 E_bond = 0.1933 E_angle = 0.4630 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.2934 +E_coul = 27174.8475 E_long = -31787.3800 Press = -400.1345 +Volume = 11263.8701 +---------------- Step 1670000 ----- CPU = 18106.1004 (sec) ---------------- +TotEng = -3319.4982 KinEng = 653.6310 Temp = 302.8724 +PotEng = -3973.1292 E_bond = 1.1906 E_angle = 2.1694 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.8856 +E_coul = 27008.0955 E_long = -31787.4703 Press = 914.3637 +Volume = 11006.6393 +---------------- Step 1675000 ----- CPU = 18161.5997 (sec) ---------------- +TotEng = -3356.3150 KinEng = 636.3901 Temp = 294.8835 +PotEng = -3992.7050 E_bond = 0.2840 E_angle = 1.4087 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3173 +E_coul = 27071.8004 E_long = -31792.5155 Press = -487.4267 +Volume = 10868.1428 +---------------- Step 1680000 ----- CPU = 18217.3760 (sec) ---------------- +TotEng = -3298.3425 KinEng = 627.4718 Temp = 290.7511 +PotEng = -3925.8143 E_bond = 0.2323 E_angle = 0.8393 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9037 +E_coul = 27110.4432 E_long = -31790.2328 Press = 402.1736 +Volume = 11031.5757 +---------------- Step 1685000 ----- CPU = 18273.6302 (sec) ---------------- +TotEng = -3275.5733 KinEng = 620.5016 Temp = 287.5213 +PotEng = -3896.0749 E_bond = 1.2279 E_angle = 1.3722 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8388 +E_coul = 27160.2982 E_long = -31789.8119 Press = 94.1338 +Volume = 10992.9329 +---------------- Step 1690000 ----- CPU = 18328.5574 (sec) ---------------- +TotEng = -3281.8567 KinEng = 623.0013 Temp = 288.6796 +PotEng = -3904.8580 E_bond = 0.7234 E_angle = 0.7733 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.9739 +E_coul = 27106.6660 E_long = -31788.9947 Press = 600.3756 +Volume = 11186.4778 +---------------- Step 1695000 ----- CPU = 18384.2774 (sec) ---------------- +TotEng = -3321.5748 KinEng = 620.3757 Temp = 287.4629 +PotEng = -3941.9505 E_bond = 0.6533 E_angle = 0.4666 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.2169 +E_coul = 27140.1791 E_long = -31787.4664 Press = -955.2626 +Volume = 11100.9973 adapt lambda = 0.85 q1 = -0.204 q2 = 0.051 ----------------- Step 1700000 ----- CPU = 9241.4052 (sec) ---------------- -TotEng = -3344.4979 KinEng = 586.8425 Temp = 271.9247 -PotEng = -3931.3404 E_bond = 2.4986 E_angle = 1.8795 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.9996 -E_coul = 27005.2915 E_long = -31743.0095 Press = 1134.7106 -Volume = 11144.1215 ----------------- Step 1705000 ----- CPU = 9266.6566 (sec) ---------------- -TotEng = -3273.0570 KinEng = 630.2335 Temp = 292.0308 -PotEng = -3903.2905 E_bond = 1.3093 E_angle = 3.7181 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3591 -E_coul = 27130.2550 E_long = -31737.9319 Press = -468.9740 -Volume = 11040.7881 ----------------- Step 1710000 ----- CPU = 9292.2714 (sec) ---------------- -TotEng = -3341.6943 KinEng = 651.7198 Temp = 301.9869 -PotEng = -3993.4141 E_bond = 3.2876 E_angle = 1.2335 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.9507 -E_coul = 26956.2686 E_long = -31742.1545 Press = 382.8114 -Volume = 10897.0774 ----------------- Step 1715000 ----- CPU = 9318.4253 (sec) ---------------- -TotEng = -3314.9907 KinEng = 632.0179 Temp = 292.8576 -PotEng = -3947.0086 E_bond = 2.1843 E_angle = 1.0760 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.2481 -E_coul = 27083.6446 E_long = -31742.1616 Press = -840.4753 -Volume = 11197.1165 ----------------- Step 1720000 ----- CPU = 9343.9134 (sec) ---------------- -TotEng = -3291.1433 KinEng = 638.3287 Temp = 295.7819 -PotEng = -3929.4720 E_bond = 0.3611 E_angle = 2.6361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.9819 -E_coul = 27028.7016 E_long = -31740.1527 Press = 1100.0247 -Volume = 10831.9532 ----------------- Step 1725000 ----- CPU = 9371.3738 (sec) ---------------- -TotEng = -3265.3700 KinEng = 644.0159 Temp = 298.4171 -PotEng = -3909.3859 E_bond = 1.0543 E_angle = 2.0693 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.2585 -E_coul = 27097.7846 E_long = -31740.5527 Press = 248.2863 -Volume = 10970.8985 ----------------- Step 1730000 ----- CPU = 9397.9025 (sec) ---------------- -TotEng = -3321.6739 KinEng = 650.0304 Temp = 301.2041 -PotEng = -3971.7043 E_bond = 1.1326 E_angle = 0.9370 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.6267 -E_coul = 26991.9536 E_long = -31742.3543 Press = 370.9957 -Volume = 11052.4194 ----------------- Step 1735000 ----- CPU = 9425.1719 (sec) ---------------- -TotEng = -3279.8672 KinEng = 658.1066 Temp = 304.9463 -PotEng = -3937.9738 E_bond = 0.6331 E_angle = 2.8110 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0743 -E_coul = 27079.3388 E_long = -31741.8309 Press = 6.1742 -Volume = 10872.5133 ----------------- Step 1740000 ----- CPU = 9452.7221 (sec) ---------------- -TotEng = -3318.6969 KinEng = 612.6673 Temp = 283.8911 -PotEng = -3931.3641 E_bond = 1.1874 E_angle = 2.8012 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.2208 -E_coul = 27014.5620 E_long = -31741.1356 Press = 961.6831 -Volume = 11010.1971 ----------------- Step 1745000 ----- CPU = 9479.8264 (sec) ---------------- -TotEng = -3286.2267 KinEng = 643.8020 Temp = 298.3180 -PotEng = -3930.0287 E_bond = 0.3156 E_angle = 1.2917 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8600 -E_coul = 27084.3277 E_long = -31743.8237 Press = -125.4353 -Volume = 10923.9773 ----------------- Step 1750000 ----- CPU = 9507.3203 (sec) ---------------- -TotEng = -3233.5847 KinEng = 671.0918 Temp = 310.9632 -PotEng = -3904.6765 E_bond = 0.9461 E_angle = 0.5587 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.9153 -E_coul = 27163.9139 E_long = -31742.0105 Press = -830.8400 -Volume = 10740.4021 ----------------- Step 1755000 ----- CPU = 9534.8077 (sec) ---------------- -TotEng = -3361.0623 KinEng = 631.6734 Temp = 292.6980 -PotEng = -3992.7357 E_bond = 0.5241 E_angle = 1.6114 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5886 -E_coul = 26974.7243 E_long = -31743.1841 Press = 740.8877 -Volume = 10694.8199 ----------------- Step 1760000 ----- CPU = 9561.9745 (sec) ---------------- -TotEng = -3262.8649 KinEng = 670.6155 Temp = 310.7426 -PotEng = -3933.4804 E_bond = 0.6504 E_angle = 2.1297 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.7037 -E_coul = 27059.4850 E_long = -31740.4492 Press = 4.1460 -Volume = 11084.2632 ----------------- Step 1765000 ----- CPU = 9589.3599 (sec) ---------------- -TotEng = -3362.1902 KinEng = 630.6838 Temp = 292.2394 -PotEng = -3992.8740 E_bond = 1.7642 E_angle = 0.5810 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.7664 -E_coul = 26998.4100 E_long = -31740.3957 Press = 41.2656 -Volume = 10831.5999 ----------------- Step 1770000 ----- CPU = 9616.6197 (sec) ---------------- -TotEng = -3242.7814 KinEng = 661.5622 Temp = 306.5475 -PotEng = -3904.3437 E_bond = 0.7333 E_angle = 2.0189 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.6969 -E_coul = 27091.4457 E_long = -31741.2385 Press = 270.7477 -Volume = 11088.5169 ----------------- Step 1775000 ----- CPU = 9644.2643 (sec) ---------------- -TotEng = -3361.7576 KinEng = 619.0674 Temp = 286.8567 -PotEng = -3980.8250 E_bond = 2.0874 E_angle = 0.8092 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.3002 -E_coul = 26995.3575 E_long = -31742.3793 Press = 367.5126 -Volume = 10839.2946 ----------------- Step 1780000 ----- CPU = 9671.7574 (sec) ---------------- -TotEng = -3343.1413 KinEng = 648.5328 Temp = 300.5101 -PotEng = -3991.6741 E_bond = 1.2073 E_angle = 3.4880 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.7658 -E_coul = 26954.4497 E_long = -31745.5849 Press = 941.5814 -Volume = 10790.8135 ----------------- Step 1785000 ----- CPU = 9699.3412 (sec) ---------------- -TotEng = -3306.5713 KinEng = 620.1236 Temp = 287.3462 -PotEng = -3926.6949 E_bond = 1.0278 E_angle = 2.6185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.2431 -E_coul = 27064.4789 E_long = -31741.0633 Press = -131.3086 -Volume = 11277.2418 ----------------- Step 1790000 ----- CPU = 9726.0422 (sec) ---------------- -TotEng = -3305.3248 KinEng = 620.9530 Temp = 287.7305 -PotEng = -3926.2778 E_bond = 1.1949 E_angle = 2.2597 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.4636 -E_coul = 27133.2054 E_long = -31744.4014 Press = -975.6871 -Volume = 10950.7282 ----------------- Step 1795000 ----- CPU = 9753.3234 (sec) ---------------- -TotEng = -3301.2212 KinEng = 652.6189 Temp = 302.4035 -PotEng = -3953.8401 E_bond = 2.2973 E_angle = 1.0103 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8615 -E_coul = 27024.2921 E_long = -31744.3013 Press = 352.5576 -Volume = 11005.2270 +---------------- Step 1700000 ----- CPU = 18439.6503 (sec) ---------------- +TotEng = -3312.7003 KinEng = 646.9779 Temp = 299.7896 +PotEng = -3959.6782 E_bond = 0.6906 E_angle = 1.3606 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.0208 +E_coul = 27135.7167 E_long = -31786.4669 Press = -1129.7569 +Volume = 10958.1156 +---------------- Step 1705000 ----- CPU = 18491.7699 (sec) ---------------- +TotEng = -3323.8285 KinEng = 657.2653 Temp = 304.5565 +PotEng = -3981.0938 E_bond = 2.0704 E_angle = 1.1671 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 829.2906 +E_coul = 26977.1288 E_long = -31790.7508 Press = 1446.2015 +Volume = 10882.6129 +---------------- Step 1710000 ----- CPU = 18543.7425 (sec) ---------------- +TotEng = -3274.4148 KinEng = 676.8169 Temp = 313.6161 +PotEng = -3951.2318 E_bond = 1.1252 E_angle = 2.4424 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.4001 +E_coul = 27116.6674 E_long = -31788.8668 Press = 146.3964 +Volume = 10774.0321 +---------------- Step 1715000 ----- CPU = 18595.5511 (sec) ---------------- +TotEng = -3252.1210 KinEng = 668.3197 Temp = 309.6788 +PotEng = -3920.4407 E_bond = 1.9323 E_angle = 0.4069 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.4358 +E_coul = 27172.3130 E_long = -31793.5287 Press = -628.3011 +Volume = 10932.2719 +---------------- Step 1720000 ----- CPU = 18646.5833 (sec) ---------------- +TotEng = -3242.8527 KinEng = 669.9983 Temp = 310.4565 +PotEng = -3912.8510 E_bond = 0.1476 E_angle = 1.3900 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.4080 +E_coul = 27193.1396 E_long = -31788.9362 Press = -674.8252 +Volume = 10961.5179 +---------------- Step 1725000 ----- CPU = 18702.7723 (sec) ---------------- +TotEng = -3322.3053 KinEng = 655.2988 Temp = 303.6453 +PotEng = -3977.6041 E_bond = 0.8730 E_angle = 1.8536 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.0647 +E_coul = 27117.9082 E_long = -31792.3036 Press = -1388.2678 +Volume = 11060.6816 +---------------- Step 1730000 ----- CPU = 18757.4833 (sec) ---------------- +TotEng = -3306.1807 KinEng = 679.2604 Temp = 314.7483 +PotEng = -3985.4411 E_bond = 0.7739 E_angle = 1.7266 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.9302 +E_coul = 27060.2346 E_long = -31792.1063 Press = -138.0348 +Volume = 11033.6818 +---------------- Step 1735000 ----- CPU = 18811.7688 (sec) ---------------- +TotEng = -3359.6968 KinEng = 613.3346 Temp = 284.2003 +PotEng = -3973.0314 E_bond = 1.0144 E_angle = 2.6050 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.6328 +E_coul = 27039.5613 E_long = -31792.8448 Press = 354.0577 +Volume = 10917.8080 +---------------- Step 1740000 ----- CPU = 18867.6873 (sec) ---------------- +TotEng = -3388.7493 KinEng = 605.8861 Temp = 280.7489 +PotEng = -3994.6354 E_bond = 1.0143 E_angle = 1.1683 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9289 +E_coul = 27099.0210 E_long = -31791.7680 Press = -1296.7103 +Volume = 10870.7228 +---------------- Step 1745000 ----- CPU = 18923.9518 (sec) ---------------- +TotEng = -3327.1935 KinEng = 644.9392 Temp = 298.8450 +PotEng = -3972.1327 E_bond = 1.6627 E_angle = 0.6670 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.2742 +E_coul = 27093.2079 E_long = -31789.9446 Press = -679.6611 +Volume = 11114.1692 +---------------- Step 1750000 ----- CPU = 18980.0122 (sec) ---------------- +TotEng = -3347.1385 KinEng = 645.6972 Temp = 299.1962 +PotEng = -3992.8357 E_bond = 0.7850 E_angle = 1.7390 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9456 +E_coul = 27029.8443 E_long = -31790.1497 Press = 341.8915 +Volume = 10954.4278 +---------------- Step 1755000 ----- CPU = 19036.1503 (sec) ---------------- +TotEng = -3276.6502 KinEng = 615.9618 Temp = 285.4177 +PotEng = -3892.6120 E_bond = 0.7271 E_angle = 1.4203 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5495 +E_coul = 27187.0733 E_long = -31790.3821 Press = -872.2269 +Volume = 11257.3959 +---------------- Step 1760000 ----- CPU = 19092.1533 (sec) ---------------- +TotEng = -3297.6987 KinEng = 657.6338 Temp = 304.7272 +PotEng = -3955.3325 E_bond = 1.1294 E_angle = 1.5802 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6528 +E_coul = 27088.9945 E_long = -31792.6895 Press = 71.5447 +Volume = 10928.9075 +---------------- Step 1765000 ----- CPU = 19148.4213 (sec) ---------------- +TotEng = -3290.0237 KinEng = 644.4052 Temp = 298.5975 +PotEng = -3934.4289 E_bond = 0.5426 E_angle = 1.1324 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9828 +E_coul = 27131.1621 E_long = -31791.2488 Press = -98.9588 +Volume = 10815.6210 +---------------- Step 1770000 ----- CPU = 19205.5351 (sec) ---------------- +TotEng = -3329.4771 KinEng = 624.5322 Temp = 289.3890 +PotEng = -3954.0093 E_bond = 1.9477 E_angle = 0.6948 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.5080 +E_coul = 27068.6449 E_long = -31792.8048 Press = 753.0106 +Volume = 10806.7154 +---------------- Step 1775000 ----- CPU = 19262.6776 (sec) ---------------- +TotEng = -3274.6621 KinEng = 648.4586 Temp = 300.4757 +PotEng = -3923.1207 E_bond = 2.6352 E_angle = 1.0950 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.4640 +E_coul = 27082.3006 E_long = -31789.6154 Press = 723.8419 +Volume = 11264.8485 +---------------- Step 1780000 ----- CPU = 19318.1924 (sec) ---------------- +TotEng = -3266.3319 KinEng = 653.8646 Temp = 302.9807 +PotEng = -3920.1965 E_bond = 1.3937 E_angle = 0.8417 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.2531 +E_coul = 27112.6162 E_long = -31791.3012 Press = 906.5383 +Volume = 10712.4829 +---------------- Step 1785000 ----- CPU = 19373.7639 (sec) ---------------- +TotEng = -3378.2152 KinEng = 637.2503 Temp = 295.2821 +PotEng = -4015.4655 E_bond = 1.8033 E_angle = 0.9244 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7222 +E_coul = 27016.0261 E_long = -31791.9414 Press = 157.3787 +Volume = 10752.5320 +---------------- Step 1790000 ----- CPU = 19429.5490 (sec) ---------------- +TotEng = -3322.5138 KinEng = 640.0304 Temp = 296.5703 +PotEng = -3962.5442 E_bond = 0.6957 E_angle = 1.2998 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4697 +E_coul = 27069.2562 E_long = -31790.2656 Press = 339.0503 +Volume = 10868.4749 +---------------- Step 1795000 ----- CPU = 19484.8691 (sec) ---------------- +TotEng = -3336.6766 KinEng = 608.1201 Temp = 281.7841 +PotEng = -3944.7967 E_bond = 1.6059 E_angle = 0.6585 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4665 +E_coul = 27090.4087 E_long = -31788.9362 Press = 117.6091 +Volume = 10988.8150 adapt lambda = 0.9 q1 = -0.216 q2 = 0.054 ----------------- Step 1800000 ----- CPU = 9780.8104 (sec) ---------------- -TotEng = -3379.3908 KinEng = 634.7985 Temp = 294.1460 -PotEng = -4014.1893 E_bond = 2.4179 E_angle = 0.3965 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2167 -E_coul = 26961.5596 E_long = -31744.7800 Press = -49.4832 -Volume = 10941.0018 ----------------- Step 1805000 ----- CPU = 9806.2075 (sec) ---------------- -TotEng = -3243.2770 KinEng = 677.0118 Temp = 313.7064 -PotEng = -3920.2887 E_bond = 2.3630 E_angle = 1.4040 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.8503 -E_coul = 27033.0973 E_long = -31743.0033 Press = 1193.9034 -Volume = 10913.4504 ----------------- Step 1810000 ----- CPU = 9831.5586 (sec) ---------------- -TotEng = -3288.7390 KinEng = 672.7867 Temp = 311.7486 -PotEng = -3961.5257 E_bond = 1.9466 E_angle = 1.1726 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.9870 -E_coul = 27016.2302 E_long = -31743.8622 Press = 545.1610 -Volume = 10965.1848 ----------------- Step 1815000 ----- CPU = 9856.9177 (sec) ---------------- -TotEng = -3269.9450 KinEng = 646.6111 Temp = 299.6196 -PotEng = -3916.5561 E_bond = 1.6205 E_angle = 1.5431 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.7666 -E_coul = 27142.5356 E_long = -31741.0219 Press = -1339.4612 -Volume = 11202.6310 ----------------- Step 1820000 ----- CPU = 9882.2502 (sec) ---------------- -TotEng = -3294.4987 KinEng = 660.3231 Temp = 305.9734 -PotEng = -3954.8218 E_bond = 0.6606 E_angle = 1.4983 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6073 -E_coul = 27052.1608 E_long = -31740.7488 Press = -824.0696 -Volume = 11385.3813 ----------------- Step 1825000 ----- CPU = 9908.9860 (sec) ---------------- -TotEng = -3357.1672 KinEng = 631.8538 Temp = 292.7816 -PotEng = -3989.0210 E_bond = 1.7848 E_angle = 1.5751 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.3779 -E_coul = 26943.1130 E_long = -31740.8718 Press = 1065.9162 -Volume = 10859.5895 ----------------- Step 1830000 ----- CPU = 9936.9599 (sec) ---------------- -TotEng = -3305.3174 KinEng = 629.1116 Temp = 291.5109 -PotEng = -3934.4290 E_bond = 2.1808 E_angle = 0.9561 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.5322 -E_coul = 27060.8220 E_long = -31743.9202 Press = 346.1526 -Volume = 11077.0374 ----------------- Step 1835000 ----- CPU = 9964.1520 (sec) ---------------- -TotEng = -3266.6282 KinEng = 640.7885 Temp = 296.9216 -PotEng = -3907.4167 E_bond = 1.0553 E_angle = 2.3164 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.6001 -E_coul = 27150.7514 E_long = -31743.1400 Press = -441.8682 -Volume = 10824.3721 ----------------- Step 1840000 ----- CPU = 9991.2065 (sec) ---------------- -TotEng = -3356.9361 KinEng = 646.0339 Temp = 299.3522 -PotEng = -4002.9700 E_bond = 1.9056 E_angle = 1.5813 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4655 -E_coul = 26963.2706 E_long = -31741.1930 Press = 25.6501 -Volume = 11054.3835 ----------------- Step 1845000 ----- CPU = 10018.6011 (sec) ---------------- -TotEng = -3284.3593 KinEng = 629.3604 Temp = 291.6262 -PotEng = -3913.7197 E_bond = 0.9225 E_angle = 1.2858 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 666.6665 -E_coul = 27163.7650 E_long = -31746.3596 Press = -942.2594 -Volume = 10886.0566 ----------------- Step 1850000 ----- CPU = 10045.4212 (sec) ---------------- -TotEng = -3317.0569 KinEng = 630.2441 Temp = 292.0357 -PotEng = -3947.3010 E_bond = 0.2069 E_angle = 1.1203 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1931 -E_coul = 27072.5922 E_long = -31742.4135 Press = -239.6454 -Volume = 10949.3818 ----------------- Step 1855000 ----- CPU = 10072.1804 (sec) ---------------- -TotEng = -3340.7895 KinEng = 644.9918 Temp = 298.8693 -PotEng = -3985.7812 E_bond = 1.0922 E_angle = 1.0956 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4501 -E_coul = 27025.3692 E_long = -31744.7883 Press = -843.8049 -Volume = 11089.4619 ----------------- Step 1860000 ----- CPU = 10099.0997 (sec) ---------------- -TotEng = -3285.2091 KinEng = 687.2632 Temp = 318.4566 -PotEng = -3972.4723 E_bond = 0.5432 E_angle = 1.1415 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7270 -E_coul = 27038.7581 E_long = -31745.6421 Press = 303.1647 -Volume = 10741.2666 ----------------- Step 1865000 ----- CPU = 10125.8721 (sec) ---------------- -TotEng = -3318.3288 KinEng = 652.5997 Temp = 302.3946 -PotEng = -3970.9284 E_bond = 1.3815 E_angle = 0.5290 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5626 -E_coul = 27014.1152 E_long = -31741.5168 Press = 260.2012 -Volume = 10941.6639 ----------------- Step 1870000 ----- CPU = 10153.7053 (sec) ---------------- -TotEng = -3289.2074 KinEng = 625.7927 Temp = 289.9730 -PotEng = -3915.0001 E_bond = 2.4189 E_angle = 0.8856 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.8424 -E_coul = 27137.8120 E_long = -31742.9591 Press = -1060.2243 -Volume = 10947.4942 ----------------- Step 1875000 ----- CPU = 10180.8223 (sec) ---------------- -TotEng = -3323.8430 KinEng = 648.7087 Temp = 300.5916 -PotEng = -3972.5517 E_bond = 0.9281 E_angle = 1.5645 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1121 -E_coul = 27008.5536 E_long = -31742.7100 Press = 562.7126 -Volume = 10841.0076 ----------------- Step 1880000 ----- CPU = 10207.8314 (sec) ---------------- -TotEng = -3238.7717 KinEng = 665.2029 Temp = 308.2345 -PotEng = -3903.9746 E_bond = 0.4454 E_angle = 1.9702 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1218 -E_coul = 27113.6341 E_long = -31741.1461 Press = 22.3276 -Volume = 10961.3074 ----------------- Step 1885000 ----- CPU = 10235.8468 (sec) ---------------- -TotEng = -3358.9538 KinEng = 626.4589 Temp = 290.2818 -PotEng = -3985.4128 E_bond = 1.0038 E_angle = 3.3602 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6881 -E_coul = 26992.8801 E_long = -31740.3449 Press = -341.3890 -Volume = 11156.7850 ----------------- Step 1890000 ----- CPU = 10262.9390 (sec) ---------------- -TotEng = -3256.3073 KinEng = 642.4937 Temp = 297.7118 -PotEng = -3898.8010 E_bond = 2.0823 E_angle = 1.7688 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9975 -E_coul = 27099.7756 E_long = -31741.4252 Press = -6.0569 -Volume = 11178.2326 ----------------- Step 1895000 ----- CPU = 10289.9011 (sec) ---------------- -TotEng = -3326.4808 KinEng = 623.8377 Temp = 289.0671 -PotEng = -3950.3184 E_bond = 1.0581 E_angle = 2.3904 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.8927 -E_coul = 27059.1936 E_long = -31742.8532 Press = -204.6965 -Volume = 11000.5409 +---------------- Step 1800000 ----- CPU = 19541.5216 (sec) ---------------- +TotEng = -3322.2883 KinEng = 644.8187 Temp = 298.7891 +PotEng = -3967.1070 E_bond = 2.2502 E_angle = 1.1726 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.6611 +E_coul = 27091.6190 E_long = -31789.8099 Press = -575.4668 +Volume = 11192.0938 +---------------- Step 1805000 ----- CPU = 19592.8001 (sec) ---------------- +TotEng = -3331.5572 KinEng = 675.4762 Temp = 312.9949 +PotEng = -4007.0335 E_bond = 1.2132 E_angle = 1.8211 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3254 +E_coul = 27009.5371 E_long = -31789.9303 Press = 265.2244 +Volume = 10989.0978 +---------------- Step 1810000 ----- CPU = 19643.7384 (sec) ---------------- +TotEng = -3293.5318 KinEng = 630.8199 Temp = 292.3025 +PotEng = -3924.3517 E_bond = 1.6906 E_angle = 1.5631 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.0141 +E_coul = 27163.6752 E_long = -31793.2946 Press = -334.5147 +Volume = 10926.6733 +---------------- Step 1815000 ----- CPU = 19696.2953 (sec) ---------------- +TotEng = -3325.0610 KinEng = 665.0723 Temp = 308.1740 +PotEng = -3990.1333 E_bond = 2.2613 E_angle = 1.0775 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.7987 +E_coul = 26994.2884 E_long = -31794.5592 Press = 995.4849 +Volume = 10916.2575 +---------------- Step 1820000 ----- CPU = 19748.0418 (sec) ---------------- +TotEng = -3282.2190 KinEng = 669.3295 Temp = 310.1467 +PotEng = -3951.5486 E_bond = 2.5296 E_angle = 0.9864 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8659 +E_coul = 27087.9483 E_long = -31789.8787 Press = 198.3388 +Volume = 10956.1872 +---------------- Step 1825000 ----- CPU = 19803.0806 (sec) ---------------- +TotEng = -3306.3932 KinEng = 629.5901 Temp = 291.7326 +PotEng = -3935.9832 E_bond = 1.3028 E_angle = 1.4050 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.1585 +E_coul = 27151.8287 E_long = -31791.6783 Press = -649.0493 +Volume = 10984.7713 +---------------- Step 1830000 ----- CPU = 19857.2529 (sec) ---------------- +TotEng = -3297.6912 KinEng = 625.6081 Temp = 289.8875 +PotEng = -3923.2994 E_bond = 2.4514 E_angle = 2.3919 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.7543 +E_coul = 27147.6452 E_long = -31788.5422 Press = -679.0393 +Volume = 11145.8662 +---------------- Step 1835000 ----- CPU = 19913.7669 (sec) ---------------- +TotEng = -3258.5376 KinEng = 665.3241 Temp = 308.2907 +PotEng = -3923.8617 E_bond = 0.3735 E_angle = 2.0892 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.8099 +E_coul = 27148.7783 E_long = -31790.9126 Press = -367.6958 +Volume = 11062.9408 +---------------- Step 1840000 ----- CPU = 19968.5971 (sec) ---------------- +TotEng = -3372.2423 KinEng = 628.3054 Temp = 291.1374 +PotEng = -4000.5477 E_bond = 1.5446 E_angle = 1.6138 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.4700 +E_coul = 27076.3758 E_long = -31791.5518 Press = -1674.1737 +Volume = 11210.8184 +---------------- Step 1845000 ----- CPU = 20024.1544 (sec) ---------------- +TotEng = -3311.3068 KinEng = 631.1882 Temp = 292.4731 +PotEng = -3942.4950 E_bond = 2.3151 E_angle = 2.4487 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.6270 +E_coul = 27093.5772 E_long = -31790.4630 Press = 555.3846 +Volume = 10745.3857 +---------------- Step 1850000 ----- CPU = 20077.9773 (sec) ---------------- +TotEng = -3255.0581 KinEng = 632.0383 Temp = 292.8671 +PotEng = -3887.0964 E_bond = 2.7011 E_angle = 3.1860 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0016 +E_coul = 27195.7282 E_long = -31791.7133 Press = 46.7816 +Volume = 10793.5876 +---------------- Step 1855000 ----- CPU = 20133.1110 (sec) ---------------- +TotEng = -3228.0813 KinEng = 700.9227 Temp = 324.7860 +PotEng = -3929.0041 E_bond = 2.3448 E_angle = 1.2971 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.0898 +E_coul = 27143.5019 E_long = -31791.2377 Press = -217.8837 +Volume = 10981.3532 +---------------- Step 1860000 ----- CPU = 20188.7952 (sec) ---------------- +TotEng = -3305.5454 KinEng = 656.4649 Temp = 304.1856 +PotEng = -3962.0102 E_bond = 0.1528 E_angle = 2.0725 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7038 +E_coul = 27080.4405 E_long = -31792.3797 Press = -233.5903 +Volume = 11335.9596 +---------------- Step 1865000 ----- CPU = 20244.4898 (sec) ---------------- +TotEng = -3309.8912 KinEng = 617.3538 Temp = 286.0627 +PotEng = -3927.2451 E_bond = 1.9476 E_angle = 0.5019 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.1526 +E_coul = 27091.6185 E_long = -31790.4656 Press = 1081.0827 +Volume = 10906.8730 +---------------- Step 1870000 ----- CPU = 20299.4377 (sec) ---------------- +TotEng = -3291.6042 KinEng = 644.7552 Temp = 298.7597 +PotEng = -3936.3594 E_bond = 2.6103 E_angle = 2.2048 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.2250 +E_coul = 27158.0482 E_long = -31790.4478 Press = -764.6782 +Volume = 10932.2823 +---------------- Step 1875000 ----- CPU = 20355.0494 (sec) ---------------- +TotEng = -3286.1040 KinEng = 639.5459 Temp = 296.3458 +PotEng = -3925.6499 E_bond = 1.1864 E_angle = 0.6467 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.7828 +E_coul = 27109.1453 E_long = -31788.4111 Press = 554.2202 +Volume = 10934.5660 +---------------- Step 1880000 ----- CPU = 20410.4133 (sec) ---------------- +TotEng = -3349.3301 KinEng = 678.7482 Temp = 314.5110 +PotEng = -4028.0783 E_bond = 2.4430 E_angle = 1.4514 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.7600 +E_coul = 27000.0443 E_long = -31791.7769 Press = -180.9213 +Volume = 10814.8313 +---------------- Step 1885000 ----- CPU = 20467.6292 (sec) ---------------- +TotEng = -3314.6077 KinEng = 635.0932 Temp = 294.2826 +PotEng = -3949.7009 E_bond = 1.3870 E_angle = 0.6834 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7500 +E_coul = 27080.7758 E_long = -31789.2971 Press = -320.0504 +Volume = 11317.6137 +---------------- Step 1890000 ----- CPU = 20521.7292 (sec) ---------------- +TotEng = -3359.1960 KinEng = 637.5678 Temp = 295.4293 +PotEng = -3996.7639 E_bond = 1.6420 E_angle = 0.6679 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.6354 +E_coul = 26980.1417 E_long = -31789.8509 Press = 1102.6032 +Volume = 10822.5687 +---------------- Step 1895000 ----- CPU = 20570.3182 (sec) ---------------- +TotEng = -3285.3876 KinEng = 660.1217 Temp = 305.8800 +PotEng = -3945.5093 E_bond = 1.6829 E_angle = 3.1903 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9204 +E_coul = 27093.8635 E_long = -31791.1664 Press = 196.3861 +Volume = 10878.7510 adapt lambda = 0.95 q1 = -0.228 q2 = 0.057 ----------------- Step 1900000 ----- CPU = 10317.1778 (sec) ---------------- -TotEng = -3286.5760 KinEng = 643.2971 Temp = 298.0840 -PotEng = -3929.8731 E_bond = 2.6296 E_angle = 1.2645 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5589 -E_coul = 27035.8737 E_long = -31743.1998 Press = 341.1625 -Volume = 11290.1659 ----------------- Step 1905000 ----- CPU = 10342.3554 (sec) ---------------- -TotEng = -3335.2520 KinEng = 643.3897 Temp = 298.1270 -PotEng = -3978.6418 E_bond = 1.0212 E_angle = 1.7510 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8608 -E_coul = 26995.5657 E_long = -31742.8404 Press = 156.5481 -Volume = 11193.3603 ----------------- Step 1910000 ----- CPU = 10368.0542 (sec) ---------------- -TotEng = -3306.2299 KinEng = 650.8127 Temp = 301.5665 -PotEng = -3957.0426 E_bond = 0.7387 E_angle = 0.2715 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.8204 -E_coul = 27072.0316 E_long = -31741.9047 Press = -484.2644 -Volume = 11034.2901 ----------------- Step 1915000 ----- CPU = 10393.6522 (sec) ---------------- -TotEng = -3317.4912 KinEng = 643.2238 Temp = 298.0501 -PotEng = -3960.7149 E_bond = 1.9383 E_angle = 0.7984 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5727 -E_coul = 27027.1108 E_long = -31743.1351 Press = 428.8970 -Volume = 10889.7679 ----------------- Step 1920000 ----- CPU = 10418.7999 (sec) ---------------- -TotEng = -3340.3485 KinEng = 667.9981 Temp = 309.5297 -PotEng = -4008.3466 E_bond = 1.0302 E_angle = 1.0005 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0416 -E_coul = 26977.9457 E_long = -31746.3646 Press = -382.9745 -Volume = 11102.5727 ----------------- Step 1925000 ----- CPU = 10445.8107 (sec) ---------------- -TotEng = -3338.7049 KinEng = 650.0032 Temp = 301.1915 -PotEng = -3988.7082 E_bond = 1.0602 E_angle = 2.6289 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.3349 -E_coul = 26981.5269 E_long = -31745.2591 Press = 105.8041 -Volume = 11051.4039 ----------------- Step 1930000 ----- CPU = 10473.2442 (sec) ---------------- -TotEng = -3260.9994 KinEng = 681.0387 Temp = 315.5724 -PotEng = -3942.0382 E_bond = 1.0075 E_angle = 0.9071 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.6381 -E_coul = 27078.5238 E_long = -31743.1147 Press = -299.4053 -Volume = 11214.4700 ----------------- Step 1935000 ----- CPU = 10500.5836 (sec) ---------------- -TotEng = -3340.8805 KinEng = 618.2927 Temp = 286.4978 -PotEng = -3959.1732 E_bond = 2.4971 E_angle = 1.0722 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.0732 -E_coul = 27076.0920 E_long = -31743.9077 Press = -1151.8788 -Volume = 11297.6871 ----------------- Step 1940000 ----- CPU = 10528.1724 (sec) ---------------- -TotEng = -3392.1657 KinEng = 601.9735 Temp = 278.9360 -PotEng = -3994.1392 E_bond = 1.0026 E_angle = 1.5529 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.1434 -E_coul = 26923.6039 E_long = -31743.4419 Press = 1050.3245 -Volume = 10961.5176 ----------------- Step 1945000 ----- CPU = 10555.7128 (sec) ---------------- -TotEng = -3283.1055 KinEng = 648.3857 Temp = 300.4419 -PotEng = -3931.4912 E_bond = 1.7477 E_angle = 1.8281 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.3915 -E_coul = 27079.2444 E_long = -31742.7029 Press = -382.5958 -Volume = 11102.1756 ----------------- Step 1950000 ----- CPU = 10582.9537 (sec) ---------------- -TotEng = -3335.5167 KinEng = 646.5703 Temp = 299.6007 -PotEng = -3982.0870 E_bond = 1.8976 E_angle = 1.2972 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.3831 -E_coul = 27018.7868 E_long = -31745.4516 Press = -149.1582 -Volume = 11075.7371 ----------------- Step 1955000 ----- CPU = 10610.7076 (sec) ---------------- -TotEng = -3325.8108 KinEng = 651.1010 Temp = 301.7001 -PotEng = -3976.9118 E_bond = 1.9090 E_angle = 1.6890 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.0158 -E_coul = 27022.0533 E_long = -31742.5789 Press = -206.1182 -Volume = 10835.7466 ----------------- Step 1960000 ----- CPU = 10638.1205 (sec) ---------------- -TotEng = -3282.0081 KinEng = 666.0533 Temp = 308.6285 -PotEng = -3948.0613 E_bond = 2.0002 E_angle = 1.0239 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3049 -E_coul = 27040.9441 E_long = -31745.3344 Press = 303.2342 -Volume = 10961.4636 ----------------- Step 1965000 ----- CPU = 10665.2890 (sec) ---------------- -TotEng = -3304.4436 KinEng = 630.6296 Temp = 292.2143 -PotEng = -3935.0732 E_bond = 3.0289 E_angle = 1.1694 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.6839 -E_coul = 27095.4008 E_long = -31743.3563 Press = -362.8599 -Volume = 11024.9603 ----------------- Step 1970000 ----- CPU = 10692.4943 (sec) ---------------- -TotEng = -3228.0151 KinEng = 672.7845 Temp = 311.7476 -PotEng = -3900.7996 E_bond = 2.5756 E_angle = 2.0596 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0687 -E_coul = 27135.8541 E_long = -31744.3575 Press = -818.9083 -Volume = 11435.8073 ----------------- Step 1975000 ----- CPU = 10719.4302 (sec) ---------------- -TotEng = -3293.3720 KinEng = 644.3172 Temp = 298.5567 -PotEng = -3937.6892 E_bond = 1.0889 E_angle = 1.3523 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.7819 -E_coul = 27037.1773 E_long = -31742.0896 Press = 762.6747 -Volume = 10867.2982 ----------------- Step 1980000 ----- CPU = 10747.0685 (sec) ---------------- -TotEng = -3308.3514 KinEng = 656.2095 Temp = 304.0673 -PotEng = -3964.5609 E_bond = 0.4677 E_angle = 0.5559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.3085 -E_coul = 27069.7261 E_long = -31743.6190 Press = -708.3417 -Volume = 10918.0695 ----------------- Step 1985000 ----- CPU = 10774.3664 (sec) ---------------- -TotEng = -3337.5572 KinEng = 613.3267 Temp = 284.1967 -PotEng = -3950.8840 E_bond = 1.0137 E_angle = 0.3443 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.6725 -E_coul = 27085.3336 E_long = -31744.2481 Press = -396.2724 -Volume = 10830.1771 ----------------- Step 1990000 ----- CPU = 10801.7363 (sec) ---------------- -TotEng = -3301.7712 KinEng = 622.2473 Temp = 288.3302 -PotEng = -3924.0185 E_bond = 1.3911 E_angle = 1.2138 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4093 -E_coul = 27063.2397 E_long = -31742.2724 Press = 933.0119 -Volume = 10707.9977 ----------------- Step 1995000 ----- CPU = 10829.9137 (sec) ---------------- -TotEng = -3283.5610 KinEng = 674.8298 Temp = 312.6953 -PotEng = -3958.3907 E_bond = 3.4280 E_angle = 1.6842 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0602 -E_coul = 27030.2554 E_long = -31744.8187 Press = -172.7393 -Volume = 11183.7111 +---------------- Step 1900000 ----- CPU = 20618.1479 (sec) ---------------- +TotEng = -3362.4808 KinEng = 647.9959 Temp = 300.2613 +PotEng = -4010.4768 E_bond = 1.2736 E_angle = 1.7170 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.1522 +E_coul = 26972.3320 E_long = -31790.9516 Press = 766.1969 +Volume = 10997.4042 +---------------- Step 1905000 ----- CPU = 20663.3110 (sec) ---------------- +TotEng = -3306.9838 KinEng = 629.6032 Temp = 291.7387 +PotEng = -3936.5870 E_bond = 0.3018 E_angle = 1.5258 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 822.2542 +E_coul = 27030.0757 E_long = -31790.7446 Press = 1726.0859 +Volume = 10974.1449 +---------------- Step 1910000 ----- CPU = 20707.0278 (sec) ---------------- +TotEng = -3287.2838 KinEng = 631.4419 Temp = 292.5907 +PotEng = -3918.7257 E_bond = 1.3295 E_angle = 1.1139 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.9863 +E_coul = 27181.9938 E_long = -31794.1491 Press = -920.1722 +Volume = 11135.4953 +---------------- Step 1915000 ----- CPU = 20750.1742 (sec) ---------------- +TotEng = -3352.6030 KinEng = 650.8655 Temp = 301.5910 +PotEng = -4003.4686 E_bond = 0.5061 E_angle = 1.3567 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.8934 +E_coul = 27030.9060 E_long = -31791.1307 Press = 26.3380 +Volume = 10850.7227 +---------------- Step 1920000 ----- CPU = 20795.4614 (sec) ---------------- +TotEng = -3326.4242 KinEng = 623.6691 Temp = 288.9890 +PotEng = -3950.0932 E_bond = 1.8228 E_angle = 1.0279 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.4775 +E_coul = 27128.2318 E_long = -31790.6533 Press = -763.5272 +Volume = 10833.5817 +---------------- Step 1925000 ----- CPU = 20846.1453 (sec) ---------------- +TotEng = -3327.6005 KinEng = 640.4038 Temp = 296.7434 +PotEng = -3968.0043 E_bond = 2.5733 E_angle = 1.6854 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.0067 +E_coul = 27009.8061 E_long = -31791.0758 Press = 1748.7126 +Volume = 10690.5979 +---------------- Step 1930000 ----- CPU = 20900.9170 (sec) ---------------- +TotEng = -3302.7293 KinEng = 661.4599 Temp = 306.5001 +PotEng = -3964.1892 E_bond = 2.0007 E_angle = 2.2530 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.9477 +E_coul = 27046.0816 E_long = -31789.4721 Press = 454.3769 +Volume = 11026.6120 +---------------- Step 1935000 ----- CPU = 20954.3279 (sec) ---------------- +TotEng = -3296.8627 KinEng = 666.8006 Temp = 308.9748 +PotEng = -3963.6633 E_bond = 0.5899 E_angle = 2.6004 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.2467 +E_coul = 27130.6974 E_long = -31792.7977 Press = -982.2903 +Volume = 11021.2084 +---------------- Step 1940000 ----- CPU = 21010.1625 (sec) ---------------- +TotEng = -3305.9536 KinEng = 664.3945 Temp = 307.8599 +PotEng = -3970.3480 E_bond = 0.7778 E_angle = 1.8617 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3457 +E_coul = 27088.6582 E_long = -31792.9914 Press = -196.4438 +Volume = 10934.9429 +---------------- Step 1945000 ----- CPU = 21065.0258 (sec) ---------------- +TotEng = -3231.1973 KinEng = 670.3186 Temp = 310.6050 +PotEng = -3901.5158 E_bond = 0.8548 E_angle = 1.9385 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4762 +E_coul = 27174.5381 E_long = -31791.3234 Press = 151.6923 +Volume = 10766.4451 +---------------- Step 1950000 ----- CPU = 21120.5029 (sec) ---------------- +TotEng = -3380.7645 KinEng = 619.8127 Temp = 287.2021 +PotEng = -4000.5772 E_bond = 2.2258 E_angle = 3.0281 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.4905 +E_coul = 27007.2287 E_long = -31787.5503 Press = 284.0721 +Volume = 10858.0334 +---------------- Step 1955000 ----- CPU = 21176.8812 (sec) ---------------- +TotEng = -3285.9462 KinEng = 672.1361 Temp = 311.4471 +PotEng = -3958.0823 E_bond = 1.5151 E_angle = 1.4947 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.4918 +E_coul = 27155.9675 E_long = -31788.5513 Press = -1205.8872 +Volume = 10956.1558 +---------------- Step 1960000 ----- CPU = 21231.1251 (sec) ---------------- +TotEng = -3379.6935 KinEng = 647.8527 Temp = 300.1950 +PotEng = -4027.5462 E_bond = 0.4463 E_angle = 1.2530 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 839.3072 +E_coul = 26924.9339 E_long = -31793.4866 Press = 1192.2753 +Volume = 11064.9333 +---------------- Step 1965000 ----- CPU = 21284.8177 (sec) ---------------- +TotEng = -3302.5080 KinEng = 665.0739 Temp = 308.1747 +PotEng = -3967.5819 E_bond = 0.8154 E_angle = 1.8899 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.5320 +E_coul = 27118.5190 E_long = -31791.3381 Press = -387.5765 +Volume = 10685.9394 +---------------- Step 1970000 ----- CPU = 21339.4852 (sec) ---------------- +TotEng = -3310.6777 KinEng = 645.2407 Temp = 298.9846 +PotEng = -3955.9184 E_bond = 0.9583 E_angle = 1.7708 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.8729 +E_coul = 27027.3538 E_long = -31791.8742 Press = 1721.5893 +Volume = 10838.1513 +---------------- Step 1975000 ----- CPU = 21394.4296 (sec) ---------------- +TotEng = -3293.8396 KinEng = 626.2409 Temp = 290.1807 +PotEng = -3920.0805 E_bond = 2.3576 E_angle = 1.1591 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.0276 +E_coul = 27120.6063 E_long = -31790.2310 Press = 355.8617 +Volume = 11018.1056 +---------------- Step 1980000 ----- CPU = 21443.9753 (sec) ---------------- +TotEng = -3300.3645 KinEng = 641.3931 Temp = 297.2018 +PotEng = -3941.7577 E_bond = 1.6449 E_angle = 1.4160 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1227 +E_coul = 27088.7628 E_long = -31789.7041 Press = 475.5298 +Volume = 11011.3058 +---------------- Step 1985000 ----- CPU = 21498.8690 (sec) ---------------- +TotEng = -3311.5709 KinEng = 653.2603 Temp = 302.7007 +PotEng = -3964.8312 E_bond = 1.0840 E_angle = 1.5903 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4697 +E_coul = 27042.8036 E_long = -31791.7788 Press = 839.8090 +Volume = 10876.5021 +---------------- Step 1990000 ----- CPU = 21550.3603 (sec) ---------------- +TotEng = -3294.9736 KinEng = 661.1827 Temp = 306.3717 +PotEng = -3956.1562 E_bond = 0.7249 E_angle = 1.7686 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.2246 +E_coul = 27046.5113 E_long = -31791.3855 Press = 598.7694 +Volume = 11098.6755 +---------------- Step 1995000 ----- CPU = 21605.2076 (sec) ---------------- +TotEng = -3304.1568 KinEng = 656.7897 Temp = 304.3361 +PotEng = -3960.9466 E_bond = 0.8095 E_angle = 1.3723 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.3227 +E_coul = 27024.8726 E_long = -31791.3235 Press = 1007.3072 +Volume = 11109.8619 adapt lambda = 1 q1 = -0.24 q2 = 0.06 ----------------- Step 2000000 ----- CPU = 10857.0905 (sec) ---------------- -TotEng = -3318.4521 KinEng = 662.2996 Temp = 306.8892 -PotEng = -3980.7517 E_bond = 4.7589 E_angle = 3.3067 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.7976 -E_coul = 26983.6971 E_long = -31743.3120 Press = 217.9291 -Volume = 10848.0624 -Loop time of 10857.1 on 12 procs (12 MPI x 1 OpenMP) for 2000000 steps with 1085 atoms +---------------- Step 2000000 ----- CPU = 21659.6557 (sec) ---------------- +TotEng = -3266.6707 KinEng = 643.9110 Temp = 298.3685 +PotEng = -3910.5817 E_bond = 0.6121 E_angle = 0.9900 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.2896 +E_coul = 27197.9879 E_long = -31790.4612 Press = -864.6034 +Volume = 11142.0630 +Loop time of 21659.7 on 8 procs for 2000000 steps with 1085 atoms -Pair time (%) = 7333.78 (67.5483) -Bond time (%) = 1.48827 (0.0137078) -Kspce time (%) = 1750.97 (16.1275) -Neigh time (%) = 139.228 (1.28237) -Comm time (%) = 619.275 (5.70388) -Outpt time (%) = 0.058737 (0.000541001) -Other time (%) = 1012.29 (9.32377) +Performance: 7.978 ns/day, 3.008 hours/ns, 92.338 timesteps/s +98.0% CPU use with 8 MPI tasks x 1 OpenMP threads -Nlocal: 90.4167 ave 105 max 79 min -Histogram: 2 0 0 2 4 2 1 0 0 1 -Nghost: 3971.75 ave 4040 max 3921 min -Histogram: 2 1 1 1 3 0 2 1 0 1 -Neighs: 34779.7 ave 39707 max 29889 min -Histogram: 1 1 1 0 1 5 1 1 0 1 +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 14318 | 15987 | 17599 | 856.5 | 73.81 +Bond | 2.3085 | 2.5525 | 2.8938 | 10.7 | 0.01 +Kspace | 2183.9 | 3794.7 | 5464.9 |1758.3 | 17.52 +Neigh | 333.43 | 333.6 | 333.71 | 0.6 | 1.54 +Comm | 534.07 | 550.81 | 631.86 | 131.7 | 2.54 +Output | 0.097775 | 0.099218 | 0.10773 | 1.0 | 0.00 +Modify | 641.06 | 867.64 | 912.58 | 292.4 | 4.01 +Other | | 123.3 | | | 0.57 -Total # of neighbors = 417356 -Ave neighs/atom = 384.66 -Ave special neighs/atom = 2.00922 -Neighbor list builds = 80940 +Nlocal: 135.625 ave 142 max 128 min +Histogram: 1 0 1 0 0 3 0 2 0 1 +Nghost: 4260.00 ave 4302 max 4218 min +Histogram: 1 1 0 0 1 2 2 0 0 1 +Neighs: 1.25000 ave 6 max 0 min +Histogram: 6 0 0 0 0 0 1 0 0 1 + +Total # of neighbors = 10 +Ave neighs/atom = 0.0092165899 +Ave special neighs/atom = 2.0092166 +Neighbor list builds = 80961 +Dangerous builds = 0 + +unfix ADAPT + +pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 1.0 # C4H Ow +pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # C4H Hw +pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 1.0 # H Ow +pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # H Hw + +set type 1 charge -0.24 +Setting atom values ... + 1 settings made for charge +set type 2 charge 0.06 +Setting atom values ... + 4 settings made for charge + +run 100000 +PPPM initialization ... + extracting TIP4P info from pair style + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.28527745 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.014796011 + estimated relative force accuracy = 4.4557748e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2744 512 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.25 + ghost atom cutoff = 12.25 + binsize = 6.125, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +adapt lambda = 0 q1 = -0 q2 = 0 +Per MPI rank memory allocation (min/avg/max) = 12.26 | 12.27 | 12.28 Mbytes +---------------- Step 2000000 ----- CPU = 0.0000 (sec) ---------------- +TotEng = -3266.7690 KinEng = 643.9110 Temp = 298.3685 +PotEng = -3910.6800 E_bond = 0.6121 E_angle = 0.9900 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.2036 +E_coul = 27093.7746 E_long = -31686.2602 Press = -890.1351 +Volume = 11142.0630 +---------------- Step 2005000 ----- CPU = 49.5236 (sec) ---------------- +TotEng = -3309.4434 KinEng = 631.9346 Temp = 292.8190 +PotEng = -3941.3780 E_bond = 0.7375 E_angle = 0.8201 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3483 +E_coul = 26999.3053 E_long = -31686.5892 Press = 332.1420 +Volume = 10946.9363 +---------------- Step 2010000 ----- CPU = 99.4575 (sec) ---------------- +TotEng = -3302.0284 KinEng = 652.7684 Temp = 302.4728 +PotEng = -3954.7969 E_bond = 1.5203 E_angle = 1.3820 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.9787 +E_coul = 27018.8859 E_long = -31686.5637 Press = -540.3059 +Volume = 10897.7958 +---------------- Step 2015000 ----- CPU = 150.8866 (sec) ---------------- +TotEng = -3304.6582 KinEng = 668.1428 Temp = 309.5968 +PotEng = -3972.8010 E_bond = 0.7936 E_angle = 1.6920 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9795 +E_coul = 26970.4127 E_long = -31688.6788 Press = -69.6793 +Volume = 11028.8673 +---------------- Step 2020000 ----- CPU = 202.1520 (sec) ---------------- +TotEng = -3308.6797 KinEng = 651.4515 Temp = 301.8625 +PotEng = -3960.1312 E_bond = 1.5329 E_angle = 1.9661 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2207 +E_coul = 26955.0043 E_long = -31683.8553 Press = 327.6134 +Volume = 10932.4740 +---------------- Step 2025000 ----- CPU = 255.1629 (sec) ---------------- +TotEng = -3348.6059 KinEng = 621.1743 Temp = 287.8330 +PotEng = -3969.7802 E_bond = 0.7533 E_angle = 0.9198 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.8102 +E_coul = 26919.7537 E_long = -31686.0172 Press = 1057.7973 +Volume = 10948.2820 +---------------- Step 2030000 ----- CPU = 302.9463 (sec) ---------------- +TotEng = -3265.0955 KinEng = 637.6083 Temp = 295.4480 +PotEng = -3902.7038 E_bond = 2.1313 E_angle = 2.4228 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 661.5497 +E_coul = 27117.7426 E_long = -31686.5502 Press = -1240.6472 +Volume = 10999.5200 +---------------- Step 2035000 ----- CPU = 350.3874 (sec) ---------------- +TotEng = -3306.8725 KinEng = 621.6636 Temp = 288.0598 +PotEng = -3928.5361 E_bond = 1.8106 E_angle = 2.7449 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5575 +E_coul = 27024.4352 E_long = -31689.0844 Press = 195.0988 +Volume = 10946.1781 +---------------- Step 2040000 ----- CPU = 404.4070 (sec) ---------------- +TotEng = -3299.8520 KinEng = 659.3829 Temp = 305.5377 +PotEng = -3959.2349 E_bond = 1.0716 E_angle = 2.2714 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.7529 +E_coul = 26995.9464 E_long = -31687.2772 Press = -248.2444 +Volume = 10918.8891 +---------------- Step 2045000 ----- CPU = 460.9298 (sec) ---------------- +TotEng = -3287.5784 KinEng = 684.5808 Temp = 317.2136 +PotEng = -3972.1592 E_bond = 1.7078 E_angle = 1.4998 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.7340 +E_coul = 27015.6950 E_long = -31685.7958 Press = -1476.0585 +Volume = 11146.9724 +---------------- Step 2050000 ----- CPU = 516.6722 (sec) ---------------- +TotEng = -3316.3498 KinEng = 676.7963 Temp = 313.6065 +PotEng = -3993.1461 E_bond = 0.3902 E_angle = 2.5802 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.2122 +E_coul = 26974.1110 E_long = -31686.4397 Press = -890.6063 +Volume = 11008.4791 +---------------- Step 2055000 ----- CPU = 569.2882 (sec) ---------------- +TotEng = -3300.5979 KinEng = 621.9762 Temp = 288.2046 +PotEng = -3922.5741 E_bond = 0.7703 E_angle = 2.3313 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.4991 +E_coul = 27013.1317 E_long = -31686.3064 Press = 219.4008 +Volume = 11083.8968 +---------------- Step 2060000 ----- CPU = 618.9817 (sec) ---------------- +TotEng = -3391.7150 KinEng = 644.8819 Temp = 298.8184 +PotEng = -4036.5969 E_bond = 0.3194 E_angle = 3.1073 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6698 +E_coul = 26888.8016 E_long = -31686.4950 Press = -290.5899 +Volume = 10863.2765 +---------------- Step 2065000 ----- CPU = 666.4607 (sec) ---------------- +TotEng = -3263.0246 KinEng = 697.9298 Temp = 323.3991 +PotEng = -3960.9543 E_bond = 0.2218 E_angle = 2.2417 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.8924 +E_coul = 26950.0066 E_long = -31684.3168 Press = 547.8518 +Volume = 10971.9798 +---------------- Step 2070000 ----- CPU = 714.5314 (sec) ---------------- +TotEng = -3324.3601 KinEng = 637.1285 Temp = 295.2257 +PotEng = -3961.4886 E_bond = 0.8719 E_angle = 4.0514 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.9798 +E_coul = 27011.6848 E_long = -31689.0764 Press = -737.9277 +Volume = 11120.0007 +---------------- Step 2075000 ----- CPU = 761.0899 (sec) ---------------- +TotEng = -3296.1301 KinEng = 642.7375 Temp = 297.8247 +PotEng = -3938.8676 E_bond = 3.0374 E_angle = 2.3303 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.9135 +E_coul = 27021.7711 E_long = -31688.9199 Press = -110.4883 +Volume = 10861.0620 +---------------- Step 2080000 ----- CPU = 811.0906 (sec) ---------------- +TotEng = -3294.8029 KinEng = 659.8210 Temp = 305.7407 +PotEng = -3954.6240 E_bond = 0.5838 E_angle = 1.4505 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.6556 +E_coul = 27058.8156 E_long = -31684.1295 Press = -1188.3184 +Volume = 10908.8937 +---------------- Step 2085000 ----- CPU = 865.8539 (sec) ---------------- +TotEng = -3291.5918 KinEng = 627.7898 Temp = 290.8985 +PotEng = -3919.3816 E_bond = 0.6909 E_angle = 1.9700 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.2063 +E_coul = 27079.3323 E_long = -31689.5811 Press = -1094.0303 +Volume = 11172.8255 +---------------- Step 2090000 ----- CPU = 921.5029 (sec) ---------------- +TotEng = -3274.7814 KinEng = 677.9835 Temp = 314.1566 +PotEng = -3952.7649 E_bond = 0.2252 E_angle = 2.6618 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.7735 +E_coul = 26999.2261 E_long = -31686.6515 Press = -196.9331 +Volume = 11059.4637 +---------------- Step 2095000 ----- CPU = 975.7337 (sec) ---------------- +TotEng = -3291.6210 KinEng = 643.5940 Temp = 298.2216 +PotEng = -3935.2150 E_bond = 0.4303 E_angle = 1.7105 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1796 +E_coul = 27028.7818 E_long = -31685.3172 Press = -282.2633 +Volume = 11039.2640 +adapt lambda = 1 q1 = -0.24 q2 = 0.06 +---------------- Step 2100000 ----- CPU = 1025.2218 (sec) ---------------- +TotEng = -3376.1731 KinEng = 618.1868 Temp = 286.4487 +PotEng = -3994.3599 E_bond = 0.1184 E_angle = 1.4788 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5450 +E_coul = 26930.6606 E_long = -31686.1628 Press = -305.5242 +Volume = 11195.7004 +Loop time of 1025.22 on 8 procs for 100000 steps with 1085 atoms + +Performance: 8.427 ns/day, 2.848 hours/ns, 97.540 timesteps/s +98.0% CPU use with 8 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 664.77 | 717.46 | 781.78 | 134.7 | 69.98 +Bond | 0.078611 | 0.11691 | 0.19565 | 9.7 | 0.01 +Kspace | 151.44 | 215.57 | 268.28 | 245.3 | 21.03 +Neigh | 16.024 | 16.04 | 16.055 | 0.2 | 1.56 +Comm | 26.393 | 27.671 | 31.236 | 27.8 | 2.70 +Output | 0.0047808 | 0.0048596 | 0.0053001 | 0.2 | 0.00 +Modify | 31.522 | 41.107 | 44.851 | 63.4 | 4.01 +Other | | 7.249 | | | 0.71 + +Nlocal: 135.625 ave 148 max 121 min +Histogram: 1 0 2 1 0 0 1 0 0 3 +Nghost: 4263.62 ave 4340 max 4179 min +Histogram: 1 0 1 1 1 1 0 1 1 1 +Neighs: 1.25000 ave 10 max 0 min +Histogram: 7 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 10 +Ave neighs/atom = 0.0092165899 +Ave special neighs/atom = 2.0092166 +Neighbor list builds = 4020 Dangerous builds = 0 # write_restart restart.*.lmp write_data data.*.lmp +System init for write_data ... PPPM initialization ... extracting TIP4P info from pair style - G vector (1/distance) = 0.28598 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.28515104 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0144038 - estimated relative force accuracy = 4.33768e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2352 450 + estimated absolute RMS force accuracy = 0.014867543 + estimated relative force accuracy = 4.4773165e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2744 512 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.25 + ghost atom cutoff = 12.25 + binsize = 6.125, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Total wall time: 6:34:20 diff --git a/tools/fep/README b/tools/fep/README index 0663963752..ff319d5051 100644 --- a/tools/fep/README +++ b/tools/fep/README @@ -2,6 +2,6 @@ These are utility scripts provided as part of the USER-FEP package for free energy perturbation simulations with soft-core pair potentials in LAMMPS. -The person who created these tools is Agilio Padua at Université -Blaise Pascal Clermont-Ferrand (agilio.padua at univ-bpclermont.fr) +The person who created these tools is Agilio Padua at ENS de Lyon +(agilio.padua at ens-lyon.fr) Contact him directly if you have questions. diff --git a/tools/fep/bar.py b/tools/fep/bar.py index a2c51a7164..46d4937a3c 100755 --- a/tools/fep/bar.py +++ b/tools/fep/bar.py @@ -1,15 +1,16 @@ #!/usr/bin/env python # bar.py - Bennet's acceptance ratio method for free energy calculation -import sys, math +import sys +import math if len(sys.argv) < 4: - print "Bennet's acceptance ratio method" - print "usage: bar.py temperature datafile01 datafile10 [delf_lo delf_hi]" - print " datafile01 contains (U_1 - U_0)_0 in 2nd column" - print " datafile10 contains (U_0 - U_1)_1 in 2nd column" - print " (first column is index, time step, etc. and is ignored)" - print " delf_lo and delf_hi are optional guesses bracketing the solution" + print("Bennet acceptance ratio method") + print("usage: bar.py temperature datafile01 datafile10 [delf_lo delf_hi]") + print(" datafile01 contains (U_1 - U_0)_0 in 2nd column") + print(" datafile10 contains (U_0 - U_1)_1 in 2nd column") + print(" (first column is index, time step, etc. and is ignored)") + print(" delf_lo and delf_hi are optional guesses bracketing the solution") sys.exit() if len(sys.argv) == 6: @@ -58,8 +59,8 @@ def bisect(func, xlo, xhi, xtol = 1.0e-4, maxit = 20): return xmid return xmid -print "Bennet's acceptance ratio method" -print sys.argv[1], " K" +print("Bennet acceptance ratio method") +print(sys.argv[1], " K") rt = 0.008314 / 4.184 * float(sys.argv[1]) eng01 = [] # read datafiles @@ -78,11 +79,11 @@ with open(sys.argv[3], 'r') as f: sys.stdout.write("solving") delf = bisect(bareq, delf_lo, delf_hi) -print "." +print(".") ave0 = avefermi(eng01, -delf) ave1 = avefermi(eng10, delf) -print "<...>0 = ", ave0 -print "<...>1 = ", ave1 -print "deltaA = ", delf +print("<...>0 = ", ave0) +print("<...>1 = ", ave1) +print("deltaA = ", delf) diff --git a/tools/fep/fdti.py b/tools/fep/fdti.py index c17eb5a037..1f3f86f001 100755 --- a/tools/fep/fdti.py +++ b/tools/fep/fdti.py @@ -1,12 +1,13 @@ #!/usr/bin/env python # fdti.py - integrate compute fep results using the trapezoidal rule -import sys, math +import sys +import math if len(sys.argv) < 3: - print "Finite Difference Thermodynamic Integration (Mezei 1987)" - print "Trapezoidal integration of compute_fep results at equally-spaced points" - print "usage: fdti.py temperature hderiv < fep.lmp" + print("Finite Difference Thermodynamic Integration (Mezei 1987)") + print("Trapezoidal integration of compute_fep results at equally-spaced points") + print("usage: fdti.py temperature hderiv < out.fep") sys.exit() rt = 0.008314 / 4.184 * float(sys.argv[1]) @@ -33,4 +34,4 @@ for line in sys.stdin: lo = hi i += 1 -print sum / i # int_0^1: divide by i == multiply by delta +print(sum/(i - 1)) # int_0^1: divide by i - 1 == multiply by delta diff --git a/tools/fep/fep.py b/tools/fep/fep.py index 3ed9290ea4..22ebaf38c6 100755 --- a/tools/fep/fep.py +++ b/tools/fep/fep.py @@ -1,11 +1,12 @@ #!/usr/bin/env python # fep.py - calculate free energy from compute fep results -import sys, math +import sys +import math if len(sys.argv) < 2: - print "Free Energy Perturbation" - print "usage: fep.py temperature < fep.lmp" + print("Free Energy Perturbation") + print("usage: fep.py temperature < out.fep") sys.exit() rt = 0.008314 / 4.184 * float(sys.argv[1]) @@ -20,4 +21,4 @@ for line in sys.stdin: v = float(tok[3]) sum += math.log(float(tok[2]) / v) -print -rt * sum +print(-rt * sum) diff --git a/tools/fep/nti.py b/tools/fep/nti.py index 716dea7cb3..ffe47fb908 100755 --- a/tools/fep/nti.py +++ b/tools/fep/nti.py @@ -1,12 +1,13 @@ #!/usr/bin/env python # nti.py - integrate compute fep results using the trapezoidal rule -import sys, math +import sys +import math if len(sys.argv) < 3: - print "Thermodynamic Integration with Numerical Derivative" - print "Trapezoidal integration of compute_fep results at equally-spaced points" - print "usage: nti.py temperature hderiv < fep.lmp" + print("Thermodynamic Integration with Numerical Derivative") + print("Trapezoidal integration of compute_fep results at equally-spaced points") + print("usage: nti.py temperature hderiv < out.fep") sys.exit() hderiv = float(sys.argv[2]) @@ -27,4 +28,4 @@ for line in sys.stdin: lo = hi i += 1 -print sum / i # int_0^1: divide by i == multiply by delta +print(sum/(i - 1)) # int_0^1: divide by i - 1 == multiply by delta From f37bfc3fdc9e44a557c37e8e18c3f09c896ab234 Mon Sep 17 00:00:00 2001 From: Agilio Padua Date: Fri, 22 Jan 2021 22:01:26 +0100 Subject: [PATCH 012/731] fep CH4hyd/fdti10 --- examples/USER/fep/CH4hyd/fdti10/fdti10.fep | 23 + examples/USER/fep/CH4hyd/fdti10/fdti10.lmp | 22 - examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp | 18 +- examples/USER/fep/CH4hyd/fdti10/log.lammps | 5493 +++++++++-------- 4 files changed, 2941 insertions(+), 2615 deletions(-) create mode 100644 examples/USER/fep/CH4hyd/fdti10/fdti10.fep delete mode 100644 examples/USER/fep/CH4hyd/fdti10/fdti10.lmp diff --git a/examples/USER/fep/CH4hyd/fdti10/fdti10.fep b/examples/USER/fep/CH4hyd/fdti10/fdti10.fep new file mode 100644 index 0000000000..0e167abd3c --- /dev/null +++ b/examples/USER/fep/CH4hyd/fdti10/fdti10.fep @@ -0,0 +1,23 @@ +# Time-averaged data for fix FEP +# TimeStep c_FEP[1] c_FEP[2] +100000 0.00686103 0.988561 +200000 0.00600095 0.98999 +300000 0.00501811 0.991627 +400000 0.00451883 0.992464 +500000 0.00351274 0.99415 +600000 0.00299758 0.995012 +700000 0.00219445 0.996361 +800000 0.00161063 0.997351 +900000 0.000467331 0.99929 +1000000 -0.000371339 1.0007 +1100000 -0.0029053 1.00505 +1200000 -0.00265468 1.00461 +1300000 -0.00937972 1.01614 +1400000 -0.00983713 1.01696 +1500000 -0.0148353 1.02565 +1600000 -0.0208647 1.03628 +1700000 -0.0222088 1.03842 +1800000 -0.023477 1.0403 +1900000 -0.0123036 1.02091 +2000000 -0.0057106 1.00964 +2100000 -0.000551167 1.00093 diff --git a/examples/USER/fep/CH4hyd/fdti10/fdti10.lmp b/examples/USER/fep/CH4hyd/fdti10/fdti10.lmp deleted file mode 100644 index 764cef4c77..0000000000 --- a/examples/USER/fep/CH4hyd/fdti10/fdti10.lmp +++ /dev/null @@ -1,22 +0,0 @@ -# Time-averaged data for fix FEP -# TimeStep c_FEP[1] c_FEP[2] -100000 0.00671766 0.988799 -200000 0.00591179 0.990139 -300000 0.00495535 0.991733 -400000 0.00428164 0.992859 -500000 0.00367253 0.993879 -600000 0.00334988 0.994424 -700000 0.00246906 0.995908 -800000 0.00139088 0.997725 -900000 0.000491084 0.99924 -1000000 0.000615407 0.999044 -1100000 -0.00172714 1.00302 -1200000 -0.00333962 1.00579 -1300000 -0.0040424 1.00699 -1400000 -0.0102385 1.01763 -1500000 -0.0173611 1.03006 -1600000 -0.0243837 1.04234 -1700000 -0.0211518 1.03654 -1800000 -0.0220119 1.03776 -1900000 -0.013304 1.02261 -2000000 -0.00648381 1.01095 diff --git a/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp b/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp index c9fdc56a6f..42d00c5737 100644 --- a/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp +++ b/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp @@ -71,12 +71,28 @@ compute FEP all fep ${TK} & atom charge 1 v_dq1 & atom charge 2 v_dq2 -fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fdti10.lmp +fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fdti10.fep dump TRAJ all custom 20000 dump.lammpstrj id mol type element x y z ix iy iz dump_modify TRAJ element C H O H run 2000000 +unfix ADAPT + +variable lambda equal 0.002 +pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 ${lambda} # C4H Ow +pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 ${lambda} # C4H Hw +pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 ${lambda} # H Ow +pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 ${lambda} # H Hw + +variable q1 equal -0.24*v_lambda +variable q2 equal 0.06*v_lambda + +set type 1 charge ${q1} +set type 2 charge ${q2} + +run 100000 + # write_restart restart.*.lmp write_data data.*.lmp diff --git a/examples/USER/fep/CH4hyd/fdti10/log.lammps b/examples/USER/fep/CH4hyd/fdti10/log.lammps index 38dbace7db..d9db6dced9 100644 --- a/examples/USER/fep/CH4hyd/fdti10/log.lammps +++ b/examples/USER/fep/CH4hyd/fdti10/log.lammps @@ -1,5 +1,5 @@ -LAMMPS (21 Jan 2015) -WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:89) +LAMMPS (24 Dec 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # created by fftool @@ -15,8 +15,9 @@ angle_style harmonic special_bonds lj/coul 0.0 0.0 0.5 read_data data.lmp - orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438) - 2 by 2 by 3 MPI processor grid +Reading data file ... + orthogonal box = (-13.443762 -13.443762 -13.443762) to (13.443762 13.443762 13.443762) + 2 by 2 by 2 MPI processor grid reading atoms ... 1085 atoms scanning bonds ... @@ -27,10 +28,15 @@ read_data data.lmp 724 bonds reading angles ... 366 angles - 4 = max # of 1-2 neighbors - 3 = max # of 1-3 neighbors - 3 = max # of 1-4 neighbors - 4 = max # of special neighbors +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0.5 + special bond factors coul: 0 0 0.5 + 4 = max # of 1-2 neighbors + 3 = max # of 1-3 neighbors + 3 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.008 seconds pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0 pair_modify tail no @@ -52,10 +58,11 @@ variable TK equal 300.0 variable PBAR equal 1.0 fix SHAKE all shake 0.0001 20 0 b 2 a 2 - 0 = # of size 2 clusters - 0 = # of size 3 clusters - 0 = # of size 4 clusters - 360 = # of frozen angles + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 360 = # of frozen angles + find clusters CPU = 0.000 seconds neighbor 2.0 bin @@ -76,161 +83,191 @@ fix TPSTAT all npt temp 300 300 100 iso 1 1 1000 run 100000 PPPM initialization ... extracting TIP4P info from pair style - G vector (1/distance) = 0.270215 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.27021504 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0258727 - estimated relative force accuracy = 7.7915e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2352 450 -Memory usage per processor = 8.39864 Mbytes + estimated absolute RMS force accuracy = 0.025872736 + estimated relative force accuracy = 7.7914976e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2744 512 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.25 + ghost atom cutoff = 12.25 + binsize = 6.125, bins = 5 5 5 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, 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) = 10.96 | 10.97 | 10.97 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- TotEng = 546.3302 KinEng = 647.4319 Temp = 300.0000 PotEng = -101.1018 E_bond = 0.0000 E_angle = 0.1685 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -205.3630 -E_coul = 29920.6270 E_long = -29816.5343 Press = 41.1133 +E_coul = 29920.6270 E_long = -29816.5343 Press = 788.9178 Volume = 19438.0383 ----------------- Step 5000 ----- CPU = 22.6027 (sec) ---------------- -TotEng = -3316.4316 KinEng = 623.1278 Temp = 288.7382 -PotEng = -3939.5594 E_bond = 0.1693 E_angle = 0.2581 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.9929 -E_coul = 25316.1040 E_long = -30014.0838 Press = 540.7119 -Volume = 11104.7452 ----------------- Step 10000 ----- CPU = 47.8855 (sec) ---------------- -TotEng = -3224.3628 KinEng = 653.7483 Temp = 302.9268 -PotEng = -3878.1111 E_bond = 0.1573 E_angle = 1.5144 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3872 -E_coul = 25372.9550 E_long = -30015.1250 Press = 1009.3629 -Volume = 10939.1073 ----------------- Step 15000 ----- CPU = 73.7912 (sec) ---------------- -TotEng = -3292.4611 KinEng = 659.8552 Temp = 305.7566 -PotEng = -3952.3163 E_bond = 0.5982 E_angle = 1.6458 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.6684 -E_coul = 25351.9656 E_long = -30015.1943 Press = -490.4125 -Volume = 10997.7631 ----------------- Step 20000 ----- CPU = 99.6134 (sec) ---------------- -TotEng = -3343.7854 KinEng = 614.3380 Temp = 284.6653 -PotEng = -3958.1233 E_bond = 0.3914 E_angle = 2.4294 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.4495 -E_coul = 25293.3537 E_long = -30016.7473 Press = 696.4156 -Volume = 10830.9578 ----------------- Step 25000 ----- CPU = 125.2695 (sec) ---------------- -TotEng = -3308.6862 KinEng = 663.9969 Temp = 307.6757 -PotEng = -3972.6831 E_bond = 0.4260 E_angle = 3.4304 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.9193 -E_coul = 25281.4913 E_long = -30016.9502 Press = 386.7389 -Volume = 10882.6818 ----------------- Step 30000 ----- CPU = 151.4081 (sec) ---------------- -TotEng = -3254.4795 KinEng = 673.2215 Temp = 311.9501 -PotEng = -3927.7010 E_bond = 0.5783 E_angle = 2.9832 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9234 -E_coul = 25358.7459 E_long = -30013.9319 Press = -125.2928 -Volume = 11127.8165 ----------------- Step 35000 ----- CPU = 177.2471 (sec) ---------------- -TotEng = -3225.5708 KinEng = 673.2917 Temp = 311.9826 -PotEng = -3898.8625 E_bond = 2.4110 E_angle = 2.6859 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.1465 -E_coul = 25360.1960 E_long = -30014.3019 Press = 625.7483 -Volume = 11030.6326 ----------------- Step 40000 ----- CPU = 202.8021 (sec) ---------------- -TotEng = -3337.0121 KinEng = 647.2273 Temp = 299.9052 -PotEng = -3984.2394 E_bond = 0.8102 E_angle = 1.1821 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.4040 -E_coul = 25304.6234 E_long = -30018.2591 Press = -689.5157 -Volume = 11008.6007 ----------------- Step 45000 ----- CPU = 228.4856 (sec) ---------------- -TotEng = -3196.9680 KinEng = 698.6688 Temp = 323.7416 -PotEng = -3895.6368 E_bond = 1.3727 E_angle = 1.1638 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.7380 -E_coul = 25446.1148 E_long = -30015.0261 Press = -1162.1738 -Volume = 11150.3983 ----------------- Step 50000 ----- CPU = 254.3898 (sec) ---------------- -TotEng = -3245.7354 KinEng = 669.7127 Temp = 310.3242 -PotEng = -3915.4481 E_bond = 1.2714 E_angle = 2.8886 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.9077 -E_coul = 25402.6140 E_long = -30016.1299 Press = 109.6998 -Volume = 10715.5187 ----------------- Step 55000 ----- CPU = 280.9242 (sec) ---------------- -TotEng = -3297.0116 KinEng = 647.0988 Temp = 299.8456 -PotEng = -3944.1105 E_bond = 1.9710 E_angle = 1.1238 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9999 -E_coul = 25352.4291 E_long = -30012.6342 Press = -253.3271 -Volume = 10837.4324 ----------------- Step 60000 ----- CPU = 306.9028 (sec) ---------------- -TotEng = -3291.8726 KinEng = 616.0578 Temp = 285.4622 -PotEng = -3907.9304 E_bond = 0.8560 E_angle = 1.8369 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.1018 -E_coul = 25371.3153 E_long = -30015.0404 Press = 721.2257 -Volume = 10681.8481 ----------------- Step 65000 ----- CPU = 332.6391 (sec) ---------------- -TotEng = -3280.0050 KinEng = 674.2793 Temp = 312.4402 -PotEng = -3954.2842 E_bond = 1.3243 E_angle = 2.3933 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3063 -E_coul = 25338.1571 E_long = -30013.4652 Press = -440.0571 -Volume = 10855.2971 ----------------- Step 70000 ----- CPU = 358.6578 (sec) ---------------- -TotEng = -3265.7411 KinEng = 660.4608 Temp = 306.0372 -PotEng = -3926.2019 E_bond = 1.8907 E_angle = 0.7129 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.9694 -E_coul = 25375.8893 E_long = -30015.6642 Press = -42.5559 -Volume = 10885.3565 ----------------- Step 75000 ----- CPU = 384.7427 (sec) ---------------- -TotEng = -3306.0772 KinEng = 639.2366 Temp = 296.2025 -PotEng = -3945.3138 E_bond = 0.0775 E_angle = 0.3144 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9715 -E_coul = 25368.8371 E_long = -30014.5144 Press = -620.8149 -Volume = 10890.3565 ----------------- Step 80000 ----- CPU = 410.4118 (sec) ---------------- -TotEng = -3301.4591 KinEng = 648.2963 Temp = 300.4005 -PotEng = -3949.7554 E_bond = 3.3407 E_angle = 0.6526 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.9716 -E_coul = 25259.8400 E_long = -30014.5604 Press = 1551.2335 -Volume = 10778.3856 ----------------- Step 85000 ----- CPU = 437.0226 (sec) ---------------- -TotEng = -3307.9522 KinEng = 660.5504 Temp = 306.0787 -PotEng = -3968.5026 E_bond = 0.6348 E_angle = 1.2094 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3585 -E_coul = 25294.0536 E_long = -30017.7590 Press = -173.8283 -Volume = 11094.0610 ----------------- Step 90000 ----- CPU = 462.8031 (sec) ---------------- -TotEng = -3308.5391 KinEng = 632.5449 Temp = 293.1018 -PotEng = -3941.0840 E_bond = 0.3831 E_angle = 0.2982 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.9950 -E_coul = 25306.4788 E_long = -30015.2391 Press = 50.9077 -Volume = 11265.1646 ----------------- Step 95000 ----- CPU = 488.6343 (sec) ---------------- -TotEng = -3299.7922 KinEng = 673.6625 Temp = 312.1544 -PotEng = -3973.4547 E_bond = 0.5713 E_angle = 1.4981 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9492 -E_coul = 25303.6817 E_long = -30014.1551 Press = 68.6369 -Volume = 10771.6270 ----------------- Step 100000 ----- CPU = 514.3528 (sec) ---------------- -TotEng = -3343.7747 KinEng = 646.8641 Temp = 299.7369 -PotEng = -3990.6388 E_bond = 0.1284 E_angle = 1.9991 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.7930 -E_coul = 25270.4479 E_long = -30016.0073 Press = 96.4773 -Volume = 11100.0056 -Loop time of 514.353 on 12 procs (12 MPI x 1 OpenMP) for 100000 steps with 1085 atoms +---------------- Step 5000 ----- CPU = 32.9972 (sec) ---------------- +TotEng = -3249.5229 KinEng = 677.1754 Temp = 313.7822 +PotEng = -3926.6982 E_bond = 0.4921 E_angle = 0.6490 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.6142 +E_coul = 25384.8948 E_long = -30017.3484 Press = -566.6334 +Volume = 11278.7440 +---------------- Step 10000 ----- CPU = 62.5781 (sec) ---------------- +TotEng = -3276.8678 KinEng = 662.6316 Temp = 307.0430 +PotEng = -3939.4994 E_bond = 0.6627 E_angle = 1.0477 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4361 +E_coul = 25339.2546 E_long = -30016.9004 Press = -584.4715 +Volume = 11325.6159 +---------------- Step 15000 ----- CPU = 93.7426 (sec) ---------------- +TotEng = -3311.2008 KinEng = 658.2395 Temp = 305.0079 +PotEng = -3969.4403 E_bond = 0.7815 E_angle = 1.1111 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.0924 +E_coul = 25325.8730 E_long = -30019.2983 Press = -749.5951 +Volume = 11061.0213 +---------------- Step 20000 ----- CPU = 130.9096 (sec) ---------------- +TotEng = -3254.5767 KinEng = 642.7737 Temp = 297.8415 +PotEng = -3897.3504 E_bond = 0.6049 E_angle = 2.7012 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.3239 +E_coul = 25350.2488 E_long = -30014.2292 Press = 540.6539 +Volume = 11192.6338 +---------------- Step 25000 ----- CPU = 182.8123 (sec) ---------------- +TotEng = -3309.7550 KinEng = 649.2518 Temp = 300.8432 +PotEng = -3959.0067 E_bond = 0.1166 E_angle = 2.2399 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.6953 +E_coul = 25311.0030 E_long = -30016.0615 Press = 165.9297 +Volume = 10911.2056 +---------------- Step 30000 ----- CPU = 232.6100 (sec) ---------------- +TotEng = -3271.1290 KinEng = 644.3552 Temp = 298.5743 +PotEng = -3915.4842 E_bond = 1.2824 E_angle = 1.0668 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6372 +E_coul = 25359.6488 E_long = -30014.1194 Press = -25.2790 +Volume = 11045.6402 +---------------- Step 35000 ----- CPU = 282.6351 (sec) ---------------- +TotEng = -3358.2879 KinEng = 646.9602 Temp = 299.7814 +PotEng = -4005.2481 E_bond = 1.4396 E_angle = 0.6800 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9181 +E_coul = 25283.7560 E_long = -30015.0418 Press = -825.9387 +Volume = 11062.9820 +---------------- Step 40000 ----- CPU = 332.7203 (sec) ---------------- +TotEng = -3358.7363 KinEng = 641.3884 Temp = 297.1996 +PotEng = -4000.1248 E_bond = 0.1362 E_angle = 1.2822 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.3240 +E_coul = 25232.5610 E_long = -30014.4281 Press = 377.1957 +Volume = 10863.9606 +---------------- Step 45000 ----- CPU = 384.2632 (sec) ---------------- +TotEng = -3253.3446 KinEng = 680.1977 Temp = 315.1826 +PotEng = -3933.5423 E_bond = 0.3584 E_angle = 1.1126 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0135 +E_coul = 25342.2382 E_long = -30015.2650 Press = 384.5640 +Volume = 10794.9551 +---------------- Step 50000 ----- CPU = 434.9909 (sec) ---------------- +TotEng = -3306.0628 KinEng = 668.4442 Temp = 309.7364 +PotEng = -3974.5070 E_bond = 0.1831 E_angle = 1.0466 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2109 +E_coul = 25302.2909 E_long = -30017.2385 Press = 393.7984 +Volume = 10721.0608 +---------------- Step 55000 ----- CPU = 485.7898 (sec) ---------------- +TotEng = -3287.6409 KinEng = 651.3451 Temp = 301.8133 +PotEng = -3938.9861 E_bond = 0.4086 E_angle = 1.1786 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.9002 +E_coul = 25383.3694 E_long = -30014.8429 Press = -979.9206 +Volume = 11094.4863 +---------------- Step 60000 ----- CPU = 535.6847 (sec) ---------------- +TotEng = -3250.9162 KinEng = 655.2141 Temp = 303.6060 +PotEng = -3906.1303 E_bond = 0.8848 E_angle = 1.9456 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.9929 +E_coul = 25398.8259 E_long = -30014.7796 Press = -708.2780 +Volume = 11216.3172 +---------------- Step 65000 ----- CPU = 587.4826 (sec) ---------------- +TotEng = -3318.2283 KinEng = 622.1905 Temp = 288.3039 +PotEng = -3940.4188 E_bond = 0.4604 E_angle = 0.9267 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9024 +E_coul = 25350.8128 E_long = -30014.5212 Press = -436.9603 +Volume = 11001.0061 +---------------- Step 70000 ----- CPU = 639.0890 (sec) ---------------- +TotEng = -3289.6806 KinEng = 661.9884 Temp = 306.7450 +PotEng = -3951.6690 E_bond = 1.7859 E_angle = 1.5718 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5478 +E_coul = 25327.6383 E_long = -30016.2129 Press = -350.3347 +Volume = 11051.2214 +---------------- Step 75000 ----- CPU = 689.0632 (sec) ---------------- +TotEng = -3312.1374 KinEng = 651.7605 Temp = 302.0057 +PotEng = -3963.8979 E_bond = 0.3076 E_angle = 1.8688 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.7034 +E_coul = 25243.6581 E_long = -30014.4359 Press = 1282.6902 +Volume = 10948.8077 +---------------- Step 80000 ----- CPU = 740.1064 (sec) ---------------- +TotEng = -3317.0612 KinEng = 649.1331 Temp = 300.7883 +PotEng = -3966.1944 E_bond = 0.2876 E_angle = 0.7633 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.4099 +E_coul = 25286.7966 E_long = -30015.4518 Press = 427.2626 +Volume = 10921.5608 +---------------- Step 85000 ----- CPU = 790.8451 (sec) ---------------- +TotEng = -3309.6810 KinEng = 644.4863 Temp = 298.6351 +PotEng = -3954.1672 E_bond = 0.7701 E_angle = 2.0585 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.2228 +E_coul = 25278.8383 E_long = -30016.0570 Press = 768.7683 +Volume = 11045.4796 +---------------- Step 90000 ----- CPU = 842.2539 (sec) ---------------- +TotEng = -3337.9398 KinEng = 648.7464 Temp = 300.6091 +PotEng = -3986.6863 E_bond = 0.2227 E_angle = 0.7413 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.1124 +E_coul = 25308.1384 E_long = -30013.9010 Press = -298.2057 +Volume = 10769.7743 +---------------- Step 95000 ----- CPU = 893.9108 (sec) ---------------- +TotEng = -3298.7314 KinEng = 626.7861 Temp = 290.4333 +PotEng = -3925.5174 E_bond = 0.7661 E_angle = 0.7939 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.7105 +E_coul = 25378.1814 E_long = -30015.9692 Press = -676.3619 +Volume = 11083.1200 +---------------- Step 100000 ----- CPU = 945.4293 (sec) ---------------- +TotEng = -3238.7176 KinEng = 666.3859 Temp = 308.7827 +PotEng = -3905.1035 E_bond = 0.3554 E_angle = 1.3855 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.1995 +E_coul = 25420.5059 E_long = -30014.5498 Press = -1073.6795 +Volume = 11215.5371 +Loop time of 945.429 on 8 procs for 100000 steps with 1085 atoms -Pair time (%) = 342.509 (66.5903) -Bond time (%) = 0.0774924 (0.015066) -Kspce time (%) = 83.4957 (16.2331) -Neigh time (%) = 6.97558 (1.35619) -Comm time (%) = 31.4449 (6.11348) -Outpt time (%) = 0.00130101 (0.000252941) -Other time (%) = 49.8486 (9.69152) +Performance: 9.139 ns/day, 2.626 hours/ns, 105.772 timesteps/s +97.9% CPU use with 8 MPI tasks x 1 OpenMP threads -Nlocal: 90.4167 ave 98 max 81 min -Histogram: 1 0 1 3 1 1 1 1 0 3 -Nghost: 3879.75 ave 3962 max 3797 min -Histogram: 1 2 1 1 1 0 1 3 1 1 -Neighs: 34006 ave 37375 max 29574 min -Histogram: 1 0 0 3 3 0 0 1 2 2 +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 612.43 | 698.39 | 772.18 | 197.5 | 73.87 +Bond | 0.087151 | 0.12611 | 0.24481 | 13.6 | 0.01 +Kspace | 84.674 | 158.52 | 244.46 | 414.5 | 16.77 +Neigh | 15.389 | 15.392 | 15.394 | 0.0 | 1.63 +Comm | 25.481 | 26.431 | 30.092 | 27.7 | 2.80 +Output | 0.0012425 | 0.0013203 | 0.0017699 | 0.5 | 0.00 +Modify | 31.116 | 41.764 | 43.712 | 62.5 | 4.42 +Other | | 4.808 | | | 0.51 -Total # of neighbors = 408072 -Ave neighs/atom = 376.103 -Ave special neighs/atom = 2.00922 -Neighbor list builds = 4058 +Nlocal: 135.625 ave 149 max 118 min +Histogram: 1 0 1 1 0 0 2 1 0 2 +Nghost: 4275.88 ave 4299 max 4254 min +Histogram: 1 0 1 2 1 0 1 0 1 1 +Neighs: 1.25000 ave 10 max 0 min +Histogram: 7 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 10 +Ave neighs/atom = 0.0092165899 +Ave special neighs/atom = 2.0092166 +Neighbor list builds = 4038 Dangerous builds = 1 reset_timestep 0 @@ -250,7 +287,7 @@ variable dq2 equal 0.06*v_dlambda compute FEP all fep ${TK} pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 compute FEP all fep 300 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 -fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fdti10.lmp +fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fdti10.fep dump TRAJ all custom 20000 dump.lammpstrj id mol type element x y z ix iy iz dump_modify TRAJ element C H O H @@ -258,2477 +295,2749 @@ dump_modify TRAJ element C H O H run 2000000 PPPM initialization ... extracting TIP4P info from pair style - G vector (1/distance) = 0.285377 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.28510443 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0147399 - estimated relative force accuracy = 4.43888e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2352 450 + estimated absolute RMS force accuracy = 0.014893999 + estimated relative force accuracy = 4.4852836e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2744 512 FEP settings ... temperature = 300.000000 tail no lj/cut/tip4p/long/soft lambda 1-2 3-4 1-1 charge 2-2 charge -Memory usage per processor = 10.1761 Mbytes +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.25 + ghost atom cutoff = 12.25 + binsize = 6.125, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +adapt lambda = 1 q1 = -0.24 q2 = 0.06 +Per MPI rank memory allocation (min/avg/max) = 12.26 | 12.27 | 12.28 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3343.9358 KinEng = 646.8641 Temp = 299.7369 -PotEng = -3990.7999 E_bond = 0.1284 E_angle = 1.9991 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.7930 -E_coul = 26952.6165 E_long = -31698.3370 Press = 89.8883 -Volume = 11100.0056 ----------------- Step 5000 ----- CPU = 25.4408 (sec) ---------------- -TotEng = -3331.3707 KinEng = 659.1419 Temp = 305.4260 -PotEng = -3990.5126 E_bond = 1.9669 E_angle = 0.9119 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5689 -E_coul = 26934.3225 E_long = -31701.2828 Press = 870.8312 -Volume = 10728.9701 ----------------- Step 10000 ----- CPU = 51.8226 (sec) ---------------- -TotEng = -3281.2784 KinEng = 635.2801 Temp = 294.3692 -PotEng = -3916.5585 E_bond = 0.8601 E_angle = 1.5976 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.8741 -E_coul = 27042.7025 E_long = -31699.5928 Press = 394.8288 -Volume = 10981.5860 ----------------- Step 15000 ----- CPU = 77.7651 (sec) ---------------- -TotEng = -3249.7799 KinEng = 639.6635 Temp = 296.4004 -PotEng = -3889.4434 E_bond = 1.5415 E_angle = 1.8420 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7615 -E_coul = 27086.5074 E_long = -31695.0958 Press = -30.1063 -Volume = 10927.1811 ----------------- Step 20000 ----- CPU = 104.0961 (sec) ---------------- -TotEng = -3309.7706 KinEng = 651.1862 Temp = 301.7396 -PotEng = -3960.9568 E_bond = 1.3622 E_angle = 3.5836 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9620 -E_coul = 26963.0733 E_long = -31699.9378 Press = 737.6842 -Volume = 10935.9495 ----------------- Step 25000 ----- CPU = 132.0957 (sec) ---------------- -TotEng = -3315.5048 KinEng = 623.1978 Temp = 288.7706 -PotEng = -3938.7026 E_bond = 2.5972 E_angle = 1.2518 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.4210 -E_coul = 27024.5660 E_long = -31699.5385 Press = 62.1812 -Volume = 10756.4105 ----------------- Step 30000 ----- CPU = 160.2072 (sec) ---------------- -TotEng = -3277.5114 KinEng = 656.9437 Temp = 304.4074 -PotEng = -3934.4551 E_bond = 3.2555 E_angle = 2.2900 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7398 -E_coul = 27046.0108 E_long = -31697.7512 Press = -403.4622 -Volume = 10928.1910 ----------------- Step 35000 ----- CPU = 187.4874 (sec) ---------------- -TotEng = -3327.7081 KinEng = 656.7188 Temp = 304.3033 -PotEng = -3984.4269 E_bond = 1.7182 E_angle = 2.9193 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4916 -E_coul = 27007.5430 E_long = -31700.0990 Press = -530.1772 -Volume = 10856.5959 ----------------- Step 40000 ----- CPU = 215.5526 (sec) ---------------- -TotEng = -3326.4925 KinEng = 648.3389 Temp = 300.4202 -PotEng = -3974.8314 E_bond = 2.1212 E_angle = 1.1729 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.2450 -E_coul = 26990.0877 E_long = -31698.4582 Press = -294.6165 -Volume = 10896.2697 ----------------- Step 45000 ----- CPU = 243.8722 (sec) ---------------- -TotEng = -3308.7048 KinEng = 664.0751 Temp = 307.7119 -PotEng = -3972.7799 E_bond = 1.5336 E_angle = 1.9326 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.4176 -E_coul = 26948.8555 E_long = -31695.5192 Press = 733.0385 -Volume = 10911.9159 ----------------- Step 50000 ----- CPU = 271.6803 (sec) ---------------- -TotEng = -3335.6526 KinEng = 639.2824 Temp = 296.2237 -PotEng = -3974.9350 E_bond = 0.9708 E_angle = 0.3758 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2374 -E_coul = 26947.8417 E_long = -31698.3606 Press = 624.4653 -Volume = 10912.7835 ----------------- Step 55000 ----- CPU = 299.1284 (sec) ---------------- -TotEng = -3320.8180 KinEng = 643.6516 Temp = 298.2483 -PotEng = -3964.4696 E_bond = 3.2882 E_angle = 1.4207 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.6524 -E_coul = 26984.5446 E_long = -31698.3754 Press = -246.1383 -Volume = 11125.6352 ----------------- Step 60000 ----- CPU = 327.0442 (sec) ---------------- -TotEng = -3263.6347 KinEng = 678.4358 Temp = 314.3662 -PotEng = -3942.0705 E_bond = 2.9236 E_angle = 1.2592 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.6507 -E_coul = 26977.2750 E_long = -31699.1790 Press = 843.1377 -Volume = 11096.6328 ----------------- Step 65000 ----- CPU = 354.4628 (sec) ---------------- -TotEng = -3257.2684 KinEng = 669.0257 Temp = 310.0059 -PotEng = -3926.2942 E_bond = 1.9584 E_angle = 0.8746 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1078 -E_coul = 27012.1587 E_long = -31693.3935 Press = 336.0232 -Volume = 11104.9902 ----------------- Step 70000 ----- CPU = 382.2722 (sec) ---------------- -TotEng = -3327.5675 KinEng = 636.4220 Temp = 294.8983 -PotEng = -3963.9895 E_bond = 1.0712 E_angle = 1.2318 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0665 -E_coul = 26996.8651 E_long = -31701.2241 Press = -412.8746 -Volume = 11163.6178 ----------------- Step 75000 ----- CPU = 410.0365 (sec) ---------------- -TotEng = -3295.7441 KinEng = 662.1741 Temp = 306.8310 -PotEng = -3957.9181 E_bond = 0.7547 E_angle = 2.0368 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1445 -E_coul = 26984.6501 E_long = -31698.5043 Press = 518.1668 -Volume = 10839.2864 ----------------- Step 80000 ----- CPU = 437.2628 (sec) ---------------- -TotEng = -3357.6963 KinEng = 658.2469 Temp = 305.0113 -PotEng = -4015.9432 E_bond = 2.0831 E_angle = 4.0969 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.3792 -E_coul = 26881.6445 E_long = -31697.1469 Press = 300.5546 -Volume = 11194.0882 ----------------- Step 85000 ----- CPU = 463.8241 (sec) ---------------- -TotEng = -3288.6813 KinEng = 634.1605 Temp = 293.8504 -PotEng = -3922.8419 E_bond = 0.8623 E_angle = 1.8954 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.2676 -E_coul = 27031.9203 E_long = -31697.7875 Press = 155.3285 -Volume = 11056.3604 ----------------- Step 90000 ----- CPU = 491.5715 (sec) ---------------- -TotEng = -3343.3133 KinEng = 623.1873 Temp = 288.7658 -PotEng = -3966.5006 E_bond = 1.6531 E_angle = 3.5962 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.3485 -E_coul = 26977.0636 E_long = -31697.1619 Press = -90.2406 -Volume = 11056.4857 ----------------- Step 95000 ----- CPU = 519.4277 (sec) ---------------- -TotEng = -3250.6153 KinEng = 674.2486 Temp = 312.4260 -PotEng = -3924.8639 E_bond = 2.2313 E_angle = 2.5476 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.1929 -E_coul = 27075.7615 E_long = -31696.5971 Press = -1047.3309 -Volume = 11021.2325 +TotEng = -3238.4288 KinEng = 666.3859 Temp = 308.7827 +PotEng = -3904.8147 E_bond = 0.3554 E_angle = 1.3855 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.1995 +E_coul = 27072.5337 E_long = -31666.2888 Press = -887.2683 +Volume = 11215.5371 +---------------- Step 5000 ----- CPU = 51.2159 (sec) ---------------- +TotEng = -3335.8167 KinEng = 649.2422 Temp = 300.8388 +PotEng = -3985.0589 E_bond = 0.3227 E_angle = 0.5748 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.7935 +E_coul = 26860.9449 E_long = -31668.6949 Press = 1541.9346 +Volume = 10821.0717 +---------------- Step 10000 ----- CPU = 103.8712 (sec) ---------------- +TotEng = -3303.6452 KinEng = 639.0660 Temp = 296.1235 +PotEng = -3942.7113 E_bond = 0.0996 E_angle = 0.7205 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1501 +E_coul = 27002.5192 E_long = -31665.2006 Press = -70.9028 +Volume = 10716.2503 +---------------- Step 15000 ----- CPU = 157.0348 (sec) ---------------- +TotEng = -3270.1086 KinEng = 643.5091 Temp = 298.1823 +PotEng = -3913.6177 E_bond = 0.2313 E_angle = 0.4289 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.6937 +E_coul = 26949.0361 E_long = -31666.0078 Press = 1884.1863 +Volume = 10850.7373 +---------------- Step 20000 ----- CPU = 209.6758 (sec) ---------------- +TotEng = -3264.5064 KinEng = 660.0630 Temp = 305.8528 +PotEng = -3924.5694 E_bond = 0.2620 E_angle = 1.2314 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.4062 +E_coul = 27018.3588 E_long = -31665.8278 Press = 31.8180 +Volume = 10825.1112 +---------------- Step 25000 ----- CPU = 265.2904 (sec) ---------------- +TotEng = -3317.2013 KinEng = 630.1309 Temp = 291.9833 +PotEng = -3947.3322 E_bond = 0.3116 E_angle = 0.7358 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7086 +E_coul = 26971.0424 E_long = -31669.1306 Press = 652.9826 +Volume = 10918.1309 +---------------- Step 30000 ----- CPU = 321.4398 (sec) ---------------- +TotEng = -3351.4168 KinEng = 596.0266 Temp = 276.1803 +PotEng = -3947.4434 E_bond = 0.1118 E_angle = 1.9620 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.8243 +E_coul = 26955.7253 E_long = -31666.0668 Press = 498.7268 +Volume = 10888.8544 +---------------- Step 35000 ----- CPU = 377.0210 (sec) ---------------- +TotEng = -3371.1959 KinEng = 633.2481 Temp = 293.4276 +PotEng = -4004.4440 E_bond = 0.2437 E_angle = 1.0526 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.4139 +E_coul = 26936.8692 E_long = -31668.0235 Press = -878.4471 +Volume = 10942.5746 +---------------- Step 40000 ----- CPU = 432.2822 (sec) ---------------- +TotEng = -3300.4340 KinEng = 671.7197 Temp = 311.2542 +PotEng = -3972.1537 E_bond = 0.2126 E_angle = 1.1020 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.4450 +E_coul = 26961.1040 E_long = -31668.0174 Press = 251.6735 +Volume = 10708.4416 +---------------- Step 45000 ----- CPU = 488.0567 (sec) ---------------- +TotEng = -3268.6017 KinEng = 643.7041 Temp = 298.2726 +PotEng = -3912.3057 E_bond = 1.0686 E_angle = 0.6610 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.7519 +E_coul = 27045.4383 E_long = -31668.2256 Press = -92.2244 +Volume = 10836.8968 +---------------- Step 50000 ----- CPU = 543.5250 (sec) ---------------- +TotEng = -3300.3278 KinEng = 661.0551 Temp = 306.3125 +PotEng = -3961.3829 E_bond = 0.1381 E_angle = 2.3022 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.2770 +E_coul = 26955.5459 E_long = -31667.6461 Press = 632.0050 +Volume = 10782.1259 +---------------- Step 55000 ----- CPU = 597.8180 (sec) ---------------- +TotEng = -3379.3367 KinEng = 628.5280 Temp = 291.2405 +PotEng = -4007.8647 E_bond = 0.3564 E_angle = 1.8735 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.5455 +E_coul = 26871.2171 E_long = -31668.8573 Press = 685.6225 +Volume = 10896.4239 +---------------- Step 60000 ----- CPU = 651.8601 (sec) ---------------- +TotEng = -3364.7945 KinEng = 617.5017 Temp = 286.1312 +PotEng = -3982.2962 E_bond = 2.1694 E_angle = 2.0545 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.2177 +E_coul = 26895.9607 E_long = -31668.6986 Press = 787.1075 +Volume = 10971.5820 +---------------- Step 65000 ----- CPU = 707.5543 (sec) ---------------- +TotEng = -3322.5163 KinEng = 608.8047 Temp = 282.1013 +PotEng = -3931.3210 E_bond = 1.0937 E_angle = 0.7497 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.2853 +E_coul = 26960.4096 E_long = -31664.8593 Press = 752.8217 +Volume = 10866.3010 +---------------- Step 70000 ----- CPU = 762.4834 (sec) ---------------- +TotEng = -3340.7276 KinEng = 638.4137 Temp = 295.8212 +PotEng = -3979.1413 E_bond = 1.1463 E_angle = 1.6793 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5208 +E_coul = 26944.6029 E_long = -31667.0905 Press = -957.3639 +Volume = 11408.6910 +---------------- Step 75000 ----- CPU = 817.8134 (sec) ---------------- +TotEng = -3333.9967 KinEng = 651.2292 Temp = 301.7595 +PotEng = -3985.2259 E_bond = 0.8435 E_angle = 3.3756 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4684 +E_coul = 26926.7778 E_long = -31668.6914 Press = 165.6328 +Volume = 10862.8700 +---------------- Step 80000 ----- CPU = 873.5054 (sec) ---------------- +TotEng = -3356.4197 KinEng = 620.3760 Temp = 287.4631 +PotEng = -3976.7957 E_bond = 1.5321 E_angle = 0.5394 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.2256 +E_coul = 26949.7390 E_long = -31664.8318 Press = -567.7401 +Volume = 11141.4486 +---------------- Step 85000 ----- CPU = 929.0921 (sec) ---------------- +TotEng = -3280.6313 KinEng = 655.3744 Temp = 303.6803 +PotEng = -3936.0057 E_bond = 1.1022 E_angle = 3.2255 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.8263 +E_coul = 27032.6604 E_long = -31668.8201 Press = -1290.2168 +Volume = 11170.1613 +---------------- Step 90000 ----- CPU = 984.0665 (sec) ---------------- +TotEng = -3312.2252 KinEng = 642.0373 Temp = 297.5003 +PotEng = -3954.2625 E_bond = 1.6095 E_angle = 1.2538 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.2828 +E_coul = 26951.1656 E_long = -31665.5742 Press = 312.9361 +Volume = 10916.6185 +---------------- Step 95000 ----- CPU = 1038.9651 (sec) ---------------- +TotEng = -3321.7822 KinEng = 634.7187 Temp = 294.1091 +PotEng = -3956.5009 E_bond = 1.3923 E_angle = 1.3670 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.9508 +E_coul = 27005.1455 E_long = -31669.3564 Press = -768.1237 +Volume = 11123.6582 adapt lambda = 0.95 q1 = -0.228 q2 = 0.057 ----------------- Step 100000 ----- CPU = 547.5663 (sec) ---------------- -TotEng = -3312.9914 KinEng = 645.3784 Temp = 299.0485 -PotEng = -3958.3698 E_bond = 1.7632 E_angle = 1.6220 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3396 -E_coul = 27010.1076 E_long = -31701.2022 Press = -418.6676 -Volume = 11014.7737 ----------------- Step 105000 ----- CPU = 572.9530 (sec) ---------------- -TotEng = -3319.0356 KinEng = 636.3517 Temp = 294.8658 -PotEng = -3955.3874 E_bond = 0.5700 E_angle = 3.8335 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9497 -E_coul = 27019.0268 E_long = -31700.7673 Press = -335.8495 -Volume = 10890.4805 ----------------- Step 110000 ----- CPU = 598.6049 (sec) ---------------- -TotEng = -3298.4538 KinEng = 637.7614 Temp = 295.5190 -PotEng = -3936.2152 E_bond = 1.5939 E_angle = 1.4700 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.7488 -E_coul = 27008.1073 E_long = -31698.1352 Press = -135.4619 -Volume = 11169.3635 ----------------- Step 115000 ----- CPU = 623.8725 (sec) ---------------- -TotEng = -3274.9836 KinEng = 639.3918 Temp = 296.2744 -PotEng = -3914.3754 E_bond = 1.4386 E_angle = 1.1038 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.7659 -E_coul = 27110.0675 E_long = -31695.7512 Press = -1375.1957 -Volume = 11214.0361 ----------------- Step 120000 ----- CPU = 649.2234 (sec) ---------------- -TotEng = -3312.9357 KinEng = 652.0775 Temp = 302.1526 -PotEng = -3965.0132 E_bond = 1.9978 E_angle = 2.2007 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9527 -E_coul = 27004.3777 E_long = -31695.5421 Press = -829.5791 -Volume = 11086.6888 ----------------- Step 125000 ----- CPU = 676.2757 (sec) ---------------- -TotEng = -3357.8965 KinEng = 656.3748 Temp = 304.1438 -PotEng = -4014.2713 E_bond = 0.8341 E_angle = 1.6063 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.0949 -E_coul = 26864.6866 E_long = -31696.4932 Press = 1003.1985 -Volume = 10964.2803 ----------------- Step 130000 ----- CPU = 703.2051 (sec) ---------------- -TotEng = -3307.9232 KinEng = 661.4543 Temp = 306.4975 -PotEng = -3969.3775 E_bond = 2.6743 E_angle = 3.4662 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.9012 -E_coul = 26924.0091 E_long = -31697.4283 Press = 891.3830 -Volume = 11096.0533 ----------------- Step 135000 ----- CPU = 730.7493 (sec) ---------------- -TotEng = -3285.0261 KinEng = 661.2941 Temp = 306.4233 -PotEng = -3946.3202 E_bond = 1.1453 E_angle = 0.3465 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.3053 -E_coul = 27017.2155 E_long = -31697.3328 Press = -279.9140 -Volume = 11038.6406 ----------------- Step 140000 ----- CPU = 758.0836 (sec) ---------------- -TotEng = -3273.3943 KinEng = 656.3916 Temp = 304.1516 -PotEng = -3929.7859 E_bond = 3.4275 E_angle = 1.8052 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.4856 -E_coul = 27067.8647 E_long = -31699.3688 Press = -297.3858 -Volume = 10907.1157 ----------------- Step 145000 ----- CPU = 784.9298 (sec) ---------------- -TotEng = -3355.9788 KinEng = 605.1737 Temp = 280.4188 -PotEng = -3961.1525 E_bond = 2.3606 E_angle = 1.3265 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2421 -E_coul = 26999.9912 E_long = -31699.0729 Press = 125.6851 -Volume = 10793.5343 ----------------- Step 150000 ----- CPU = 812.6966 (sec) ---------------- -TotEng = -3390.7032 KinEng = 634.0941 Temp = 293.8197 -PotEng = -4024.7973 E_bond = 2.3521 E_angle = 1.2409 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.1086 -E_coul = 26960.1163 E_long = -31699.6153 Press = -755.3418 -Volume = 10700.3887 ----------------- Step 155000 ----- CPU = 841.8073 (sec) ---------------- -TotEng = -3309.9261 KinEng = 666.8590 Temp = 309.0019 -PotEng = -3976.7851 E_bond = 1.9612 E_angle = 2.9435 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.0314 -E_coul = 26987.4053 E_long = -31697.1264 Press = -382.9719 -Volume = 10931.4084 ----------------- Step 160000 ----- CPU = 869.4406 (sec) ---------------- -TotEng = -3306.3482 KinEng = 644.9991 Temp = 298.8727 -PotEng = -3951.3473 E_bond = 2.3784 E_angle = 3.8798 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.7263 -E_coul = 27004.2797 E_long = -31695.6115 Press = -287.3127 -Volume = 11018.9921 ----------------- Step 165000 ----- CPU = 896.9685 (sec) ---------------- -TotEng = -3298.2382 KinEng = 624.6763 Temp = 289.4557 -PotEng = -3922.9145 E_bond = 1.4405 E_angle = 2.4428 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7940 -E_coul = 27023.6537 E_long = -31696.2455 Press = -23.1891 -Volume = 11195.4833 ----------------- Step 170000 ----- CPU = 924.7679 (sec) ---------------- -TotEng = -3367.2448 KinEng = 618.7241 Temp = 286.6977 -PotEng = -3985.9689 E_bond = 3.2226 E_angle = 1.4178 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.3673 -E_coul = 26926.4133 E_long = -31700.3899 Press = 552.9935 -Volume = 10909.1780 ----------------- Step 175000 ----- CPU = 952.2967 (sec) ---------------- -TotEng = -3312.2664 KinEng = 619.6305 Temp = 287.1177 -PotEng = -3931.8968 E_bond = 3.1460 E_angle = 2.2297 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.4122 -E_coul = 27076.6794 E_long = -31699.3642 Press = -1249.1495 -Volume = 11096.4420 ----------------- Step 180000 ----- CPU = 980.3220 (sec) ---------------- -TotEng = -3322.0331 KinEng = 645.7769 Temp = 299.2331 -PotEng = -3967.8100 E_bond = 3.0030 E_angle = 1.7461 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.2128 -E_coul = 26969.7108 E_long = -31695.4827 Press = 371.1394 -Volume = 10937.7714 ----------------- Step 185000 ----- CPU = 1008.2545 (sec) ---------------- -TotEng = -3385.9768 KinEng = 656.4477 Temp = 304.1776 -PotEng = -4042.4245 E_bond = 1.0007 E_angle = 4.4014 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.0898 -E_coul = 26888.1358 E_long = -31699.0522 Press = -199.5974 -Volume = 10952.3734 ----------------- Step 190000 ----- CPU = 1035.8899 (sec) ---------------- -TotEng = -3310.3343 KinEng = 633.7541 Temp = 293.6621 -PotEng = -3944.0884 E_bond = 3.4692 E_angle = 0.5351 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0978 -E_coul = 26984.6470 E_long = -31697.8376 Press = 456.1527 -Volume = 10994.9205 ----------------- Step 195000 ----- CPU = 1064.3344 (sec) ---------------- -TotEng = -3303.5913 KinEng = 651.7036 Temp = 301.9793 -PotEng = -3955.2949 E_bond = 0.9622 E_angle = 1.6080 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.1812 -E_coul = 27002.9745 E_long = -31698.0207 Press = -77.9729 -Volume = 10938.5673 +---------------- Step 100000 ----- CPU = 1094.0497 (sec) ---------------- +TotEng = -3242.7723 KinEng = 657.4354 Temp = 304.6353 +PotEng = -3900.2077 E_bond = 0.4630 E_angle = 0.8479 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.8003 +E_coul = 27081.8195 E_long = -31668.1384 Press = -318.8299 +Volume = 10871.5900 +---------------- Step 105000 ----- CPU = 1146.3711 (sec) ---------------- +TotEng = -3295.7549 KinEng = 663.2122 Temp = 307.3121 +PotEng = -3958.9672 E_bond = 1.1863 E_angle = 1.5790 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 656.3895 +E_coul = 27052.0860 E_long = -31670.2078 Press = -1576.9773 +Volume = 11037.5010 +---------------- Step 110000 ----- CPU = 1197.0431 (sec) ---------------- +TotEng = -3287.0193 KinEng = 649.1851 Temp = 300.8123 +PotEng = -3936.2044 E_bond = 1.0215 E_angle = 2.8465 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5450 +E_coul = 27037.5336 E_long = -31669.1510 Press = -1464.0354 +Volume = 11321.6192 +---------------- Step 115000 ----- CPU = 1247.7716 (sec) ---------------- +TotEng = -3311.5134 KinEng = 658.6436 Temp = 305.1952 +PotEng = -3970.1571 E_bond = 0.6856 E_angle = 0.7784 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2799 +E_coul = 26978.7782 E_long = -31667.6790 Press = -852.6587 +Volume = 11193.3207 +---------------- Step 120000 ----- CPU = 1299.1734 (sec) ---------------- +TotEng = -3353.8475 KinEng = 638.8277 Temp = 296.0131 +PotEng = -3992.6751 E_bond = 0.3809 E_angle = 1.9922 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4726 +E_coul = 26898.9044 E_long = -31666.4253 Press = 192.2667 +Volume = 10968.1679 +---------------- Step 125000 ----- CPU = 1355.2034 (sec) ---------------- +TotEng = -3311.2379 KinEng = 640.6164 Temp = 296.8419 +PotEng = -3951.8543 E_bond = 0.8675 E_angle = 3.1351 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0879 +E_coul = 26949.5552 E_long = -31664.5000 Press = 465.9414 +Volume = 11047.7837 +---------------- Step 130000 ----- CPU = 1410.9162 (sec) ---------------- +TotEng = -3275.3458 KinEng = 669.7630 Temp = 310.3475 +PotEng = -3945.1088 E_bond = 0.6802 E_angle = 1.5983 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.3980 +E_coul = 27011.9268 E_long = -31666.7121 Press = -716.1341 +Volume = 11047.4197 +---------------- Step 135000 ----- CPU = 1467.2279 (sec) ---------------- +TotEng = -3243.0579 KinEng = 655.5438 Temp = 303.7588 +PotEng = -3898.6017 E_bond = 0.5433 E_angle = 0.9613 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.2150 +E_coul = 27019.3814 E_long = -31666.7027 Press = 403.1722 +Volume = 11203.9914 +---------------- Step 140000 ----- CPU = 1523.6375 (sec) ---------------- +TotEng = -3350.4879 KinEng = 672.8658 Temp = 311.7853 +PotEng = -4023.3537 E_bond = 0.3629 E_angle = 1.3447 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.3335 +E_coul = 26887.5768 E_long = -31670.9716 Press = 210.7947 +Volume = 10743.4321 +---------------- Step 145000 ----- CPU = 1579.3423 (sec) ---------------- +TotEng = -3343.6416 KinEng = 612.8459 Temp = 283.9739 +PotEng = -3956.4875 E_bond = 0.6743 E_angle = 1.6793 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 827.4844 +E_coul = 26882.7734 E_long = -31669.0988 Press = 1441.0026 +Volume = 11083.5728 +---------------- Step 150000 ----- CPU = 1633.6164 (sec) ---------------- +TotEng = -3280.2900 KinEng = 694.6386 Temp = 321.8741 +PotEng = -3974.9287 E_bond = 0.5583 E_angle = 1.5379 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.5503 +E_coul = 26947.4837 E_long = -31668.0588 Press = 274.4745 +Volume = 10880.5380 +---------------- Step 155000 ----- CPU = 1690.0036 (sec) ---------------- +TotEng = -3324.7883 KinEng = 647.3400 Temp = 299.9574 +PotEng = -3972.1283 E_bond = 0.8767 E_angle = 1.4087 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.6817 +E_coul = 26941.2329 E_long = -31665.3283 Press = 323.3037 +Volume = 10675.7932 +---------------- Step 160000 ----- CPU = 1746.9902 (sec) ---------------- +TotEng = -3299.2891 KinEng = 661.0284 Temp = 306.3002 +PotEng = -3960.3174 E_bond = 0.8343 E_angle = 1.2199 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.6775 +E_coul = 26930.0222 E_long = -31669.0713 Press = 1204.0623 +Volume = 10697.8634 +---------------- Step 165000 ----- CPU = 1803.3718 (sec) ---------------- +TotEng = -3321.3987 KinEng = 653.4194 Temp = 302.7744 +PotEng = -3974.8181 E_bond = 0.5055 E_angle = 0.6169 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.6164 +E_coul = 26904.2502 E_long = -31668.8070 Press = 849.2124 +Volume = 10904.9624 +---------------- Step 170000 ----- CPU = 1858.6677 (sec) ---------------- +TotEng = -3331.1358 KinEng = 647.9590 Temp = 300.2442 +PotEng = -3979.0948 E_bond = 0.9918 E_angle = 2.2343 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.8852 +E_coul = 26988.0707 E_long = -31668.2767 Press = -1267.3062 +Volume = 11049.4308 +---------------- Step 175000 ----- CPU = 1914.1124 (sec) ---------------- +TotEng = -3369.4098 KinEng = 641.2188 Temp = 297.1210 +PotEng = -4010.6286 E_bond = 0.5064 E_angle = 2.1078 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.5051 +E_coul = 26867.1641 E_long = -31666.9120 Press = 38.8437 +Volume = 11148.5273 +---------------- Step 180000 ----- CPU = 1969.4189 (sec) ---------------- +TotEng = -3334.4336 KinEng = 643.4136 Temp = 298.1380 +PotEng = -3977.8473 E_bond = 0.1585 E_angle = 1.9893 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4203 +E_coul = 26936.0305 E_long = -31668.4459 Press = -125.1326 +Volume = 11116.3214 +---------------- Step 185000 ----- CPU = 2025.6076 (sec) ---------------- +TotEng = -3303.5669 KinEng = 650.7552 Temp = 301.5399 +PotEng = -3954.3221 E_bond = 0.4152 E_angle = 1.5748 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.3623 +E_coul = 26960.7817 E_long = -31665.4561 Press = 6.1221 +Volume = 11102.5217 +---------------- Step 190000 ----- CPU = 2081.5627 (sec) ---------------- +TotEng = -3360.8678 KinEng = 640.2984 Temp = 296.6945 +PotEng = -4001.1662 E_bond = 0.3345 E_angle = 1.8199 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6720 +E_coul = 26908.4798 E_long = -31669.4725 Press = 357.1182 +Volume = 10806.9274 +---------------- Step 195000 ----- CPU = 2135.7414 (sec) ---------------- +TotEng = -3329.7702 KinEng = 618.1422 Temp = 286.4280 +PotEng = -3947.9124 E_bond = 0.2600 E_angle = 1.4125 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.2150 +E_coul = 26931.6292 E_long = -31665.4292 Press = 745.3542 +Volume = 10920.4477 adapt lambda = 0.9 q1 = -0.216 q2 = 0.054 ----------------- Step 200000 ----- CPU = 1092.0980 (sec) ---------------- -TotEng = -3308.3725 KinEng = 655.1809 Temp = 303.5906 -PotEng = -3963.5534 E_bond = 2.9662 E_angle = 0.7779 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0478 -E_coul = 26990.8451 E_long = -31696.1904 Press = 530.2010 -Volume = 10742.0215 ----------------- Step 205000 ----- CPU = 1118.7269 (sec) ---------------- -TotEng = -3290.2338 KinEng = 651.3972 Temp = 301.8374 -PotEng = -3941.6310 E_bond = 3.2779 E_angle = 1.8601 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.4750 -E_coul = 26984.5985 E_long = -31695.8424 Press = 247.1216 -Volume = 11046.3863 ----------------- Step 210000 ----- CPU = 1145.3410 (sec) ---------------- -TotEng = -3274.8066 KinEng = 665.6919 Temp = 308.4611 -PotEng = -3940.4985 E_bond = 1.5035 E_angle = 1.4804 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.8780 -E_coul = 26937.2185 E_long = -31697.5790 Press = 1797.7130 -Volume = 10966.4369 ----------------- Step 215000 ----- CPU = 1171.2488 (sec) ---------------- -TotEng = -3297.7561 KinEng = 649.4088 Temp = 300.9160 -PotEng = -3947.1649 E_bond = 3.8342 E_angle = 1.8311 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.5396 -E_coul = 27039.3312 E_long = -31695.7010 Press = -1287.8502 -Volume = 11118.4632 ----------------- Step 220000 ----- CPU = 1196.9475 (sec) ---------------- -TotEng = -3281.2891 KinEng = 666.3034 Temp = 308.7444 -PotEng = -3947.5925 E_bond = 0.5564 E_angle = 2.1993 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.5244 -E_coul = 26966.6190 E_long = -31697.4917 Press = 481.9149 -Volume = 11208.9091 ----------------- Step 225000 ----- CPU = 1224.4074 (sec) ---------------- -TotEng = -3324.9173 KinEng = 653.7480 Temp = 302.9267 -PotEng = -3978.6653 E_bond = 2.4138 E_angle = 1.4318 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.2023 -E_coul = 26908.6045 E_long = -31696.3177 Press = 1120.7573 -Volume = 10916.4467 ----------------- Step 230000 ----- CPU = 1252.3793 (sec) ---------------- -TotEng = -3314.9787 KinEng = 646.6027 Temp = 299.6157 -PotEng = -3961.5814 E_bond = 1.0877 E_angle = 1.7719 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.6840 -E_coul = 27036.2438 E_long = -31697.3689 Press = -980.1720 -Volume = 11031.3351 ----------------- Step 235000 ----- CPU = 1280.3457 (sec) ---------------- -TotEng = -3315.0972 KinEng = 635.6090 Temp = 294.5216 -PotEng = -3950.7062 E_bond = 2.6968 E_angle = 1.6314 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5683 -E_coul = 27016.9459 E_long = -31696.5486 Press = 88.7956 -Volume = 10738.1042 ----------------- Step 240000 ----- CPU = 1308.1194 (sec) ---------------- -TotEng = -3316.2953 KinEng = 622.8250 Temp = 288.5979 -PotEng = -3939.1203 E_bond = 1.1784 E_angle = 1.7143 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8697 -E_coul = 27002.8812 E_long = -31695.7639 Press = -199.5235 -Volume = 11184.0075 ----------------- Step 245000 ----- CPU = 1335.6720 (sec) ---------------- -TotEng = -3372.4250 KinEng = 633.2955 Temp = 293.4496 -PotEng = -4005.7205 E_bond = 1.7420 E_angle = 1.5843 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.6639 -E_coul = 26890.7690 E_long = -31694.4797 Press = 690.2714 -Volume = 10775.6159 ----------------- Step 250000 ----- CPU = 1363.3994 (sec) ---------------- -TotEng = -3318.9445 KinEng = 622.0694 Temp = 288.2478 -PotEng = -3941.0139 E_bond = 0.0627 E_angle = 1.2206 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4479 -E_coul = 27026.6423 E_long = -31697.3874 Press = 338.3653 -Volume = 10850.8673 ----------------- Step 255000 ----- CPU = 1391.2236 (sec) ---------------- -TotEng = -3289.3478 KinEng = 637.7728 Temp = 295.5243 -PotEng = -3927.1207 E_bond = 0.4002 E_angle = 0.5717 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9822 -E_coul = 27046.1626 E_long = -31698.2374 Press = 474.1028 -Volume = 10726.5636 ----------------- Step 260000 ----- CPU = 1418.6549 (sec) ---------------- -TotEng = -3316.8380 KinEng = 664.8403 Temp = 308.0665 -PotEng = -3981.6784 E_bond = 0.7207 E_angle = 0.5166 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.8551 -E_coul = 26995.8366 E_long = -31697.6073 Press = -942.9008 -Volume = 11170.5250 ----------------- Step 265000 ----- CPU = 1447.2601 (sec) ---------------- -TotEng = -3295.2338 KinEng = 648.0117 Temp = 300.2687 -PotEng = -3943.2455 E_bond = 1.6395 E_angle = 3.5922 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.1491 -E_coul = 26985.2531 E_long = -31696.8794 Press = 365.3371 -Volume = 11099.3339 ----------------- Step 270000 ----- CPU = 1474.8878 (sec) ---------------- -TotEng = -3332.9248 KinEng = 627.8289 Temp = 290.9165 -PotEng = -3960.7537 E_bond = 0.8516 E_angle = 1.6139 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.0540 -E_coul = 27040.3732 E_long = -31695.6464 Press = -1244.4029 -Volume = 10952.9587 ----------------- Step 275000 ----- CPU = 1502.5311 (sec) ---------------- -TotEng = -3299.0072 KinEng = 672.7655 Temp = 311.7388 -PotEng = -3971.7727 E_bond = 2.6993 E_angle = 1.8217 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2411 -E_coul = 26974.1769 E_long = -31700.7117 Press = 246.3867 -Volume = 10951.5376 ----------------- Step 280000 ----- CPU = 1529.7569 (sec) ---------------- -TotEng = -3287.4147 KinEng = 653.9704 Temp = 303.0297 -PotEng = -3941.3851 E_bond = 2.4287 E_angle = 3.4491 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.0350 -E_coul = 27042.7172 E_long = -31699.0151 Press = -1128.8974 -Volume = 11149.6320 ----------------- Step 285000 ----- CPU = 1557.6251 (sec) ---------------- -TotEng = -3314.8550 KinEng = 666.3535 Temp = 308.7677 -PotEng = -3981.2085 E_bond = 1.0301 E_angle = 1.8649 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.5437 -E_coul = 26967.2468 E_long = -31697.8940 Press = -416.2362 -Volume = 11098.4359 ----------------- Step 290000 ----- CPU = 1585.3757 (sec) ---------------- -TotEng = -3304.9040 KinEng = 588.2260 Temp = 272.5658 -PotEng = -3893.1300 E_bond = 1.6090 E_angle = 0.3954 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.4980 -E_coul = 27062.9605 E_long = -31697.5928 Press = 348.2407 -Volume = 11074.2230 ----------------- Step 295000 ----- CPU = 1613.3228 (sec) ---------------- -TotEng = -3377.4388 KinEng = 619.0606 Temp = 286.8536 -PotEng = -3996.4995 E_bond = 1.1556 E_angle = 0.9323 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.9898 -E_coul = 26890.0203 E_long = -31698.5975 Press = 637.0729 -Volume = 10990.7460 +---------------- Step 200000 ----- CPU = 2189.7051 (sec) ---------------- +TotEng = -3242.9155 KinEng = 648.7907 Temp = 300.6296 +PotEng = -3891.7062 E_bond = 0.5748 E_angle = 0.8721 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.6283 +E_coul = 27081.1865 E_long = -31668.9679 Press = -628.7188 +Volume = 10985.1023 +---------------- Step 205000 ----- CPU = 2240.1020 (sec) ---------------- +TotEng = -3268.8985 KinEng = 623.4008 Temp = 288.8647 +PotEng = -3892.2993 E_bond = 0.2744 E_angle = 1.8840 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7305 +E_coul = 27027.0305 E_long = -31669.2188 Press = 683.3985 +Volume = 10918.6674 +---------------- Step 210000 ----- CPU = 2290.1771 (sec) ---------------- +TotEng = -3357.8135 KinEng = 650.1500 Temp = 301.2594 +PotEng = -4007.9634 E_bond = 0.5337 E_angle = 0.5313 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.0418 +E_coul = 26891.5531 E_long = -31666.6234 Press = -173.0635 +Volume = 11136.9420 +---------------- Step 215000 ----- CPU = 2341.9620 (sec) ---------------- +TotEng = -3277.8135 KinEng = 652.2864 Temp = 302.2494 +PotEng = -3930.1000 E_bond = 0.2144 E_angle = 1.1704 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.2743 +E_coul = 27031.4561 E_long = -31666.2152 Press = -783.7720 +Volume = 11080.1234 +---------------- Step 220000 ----- CPU = 2394.1390 (sec) ---------------- +TotEng = -3258.6810 KinEng = 650.3197 Temp = 301.3381 +PotEng = -3909.0007 E_bond = 0.8447 E_angle = 0.8568 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.5912 +E_coul = 27017.5288 E_long = -31664.8221 Press = 10.4350 +Volume = 11072.5036 +---------------- Step 225000 ----- CPU = 2449.7275 (sec) ---------------- +TotEng = -3352.5051 KinEng = 632.2203 Temp = 292.9514 +PotEng = -3984.7254 E_bond = 1.4952 E_angle = 1.4931 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4849 +E_coul = 26937.8603 E_long = -31666.0590 Press = -131.4237 +Volume = 10971.6985 +---------------- Step 230000 ----- CPU = 2504.8543 (sec) ---------------- +TotEng = -3344.0398 KinEng = 644.2435 Temp = 298.5226 +PotEng = -3988.2833 E_bond = 0.6013 E_angle = 0.6982 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7592 +E_coul = 26931.4996 E_long = -31669.8416 Press = -249.9668 +Volume = 11082.7434 +---------------- Step 235000 ----- CPU = 2559.8009 (sec) ---------------- +TotEng = -3313.1917 KinEng = 666.3282 Temp = 308.7559 +PotEng = -3979.5198 E_bond = 0.2061 E_angle = 1.4350 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.2036 +E_coul = 26964.7622 E_long = -31668.1267 Press = -567.8442 +Volume = 11008.3335 +---------------- Step 240000 ----- CPU = 2614.5414 (sec) ---------------- +TotEng = -3296.9349 KinEng = 644.3328 Temp = 298.5640 +PotEng = -3941.2677 E_bond = 0.2896 E_angle = 1.7019 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5158 +E_coul = 27005.7868 E_long = -31666.5618 Press = -480.1116 +Volume = 11159.0381 +---------------- Step 245000 ----- CPU = 2670.0786 (sec) ---------------- +TotEng = -3242.0932 KinEng = 647.8857 Temp = 300.2102 +PotEng = -3889.9789 E_bond = 1.7715 E_angle = 1.0061 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.6079 +E_coul = 27057.1342 E_long = -31666.4986 Press = 94.3884 +Volume = 11081.2836 +---------------- Step 250000 ----- CPU = 2727.0166 (sec) ---------------- +TotEng = -3257.8677 KinEng = 664.9930 Temp = 308.1372 +PotEng = -3922.8607 E_bond = 1.1802 E_angle = 0.5243 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.7770 +E_coul = 26954.2681 E_long = -31666.6102 Press = 1458.6951 +Volume = 10871.9408 +---------------- Step 255000 ----- CPU = 2783.5780 (sec) ---------------- +TotEng = -3294.3954 KinEng = 629.9877 Temp = 291.9169 +PotEng = -3924.3830 E_bond = 0.5922 E_angle = 1.0125 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7035 +E_coul = 27031.1626 E_long = -31663.8538 Press = -506.2190 +Volume = 11092.1662 +---------------- Step 260000 ----- CPU = 2839.5203 (sec) ---------------- +TotEng = -3263.8464 KinEng = 687.5157 Temp = 318.5736 +PotEng = -3951.3622 E_bond = 0.9475 E_angle = 1.0739 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.7915 +E_coul = 26958.6661 E_long = -31664.8412 Press = 5.4195 +Volume = 11260.1574 +---------------- Step 265000 ----- CPU = 2894.6401 (sec) ---------------- +TotEng = -3313.9831 KinEng = 668.5370 Temp = 309.7794 +PotEng = -3982.5202 E_bond = 0.4702 E_angle = 1.4305 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.7670 +E_coul = 26912.0974 E_long = -31667.2853 Press = 235.2419 +Volume = 11081.1685 +---------------- Step 270000 ----- CPU = 2950.6917 (sec) ---------------- +TotEng = -3361.7956 KinEng = 612.5257 Temp = 283.8255 +PotEng = -3974.3213 E_bond = 0.6447 E_angle = 0.8808 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1675 +E_coul = 26941.9580 E_long = -31666.9723 Press = 225.5484 +Volume = 10819.6100 +---------------- Step 275000 ----- CPU = 3005.0032 (sec) ---------------- +TotEng = -3235.9166 KinEng = 674.5175 Temp = 312.5506 +PotEng = -3910.4341 E_bond = 0.6148 E_angle = 2.4868 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.0128 +E_coul = 27029.6593 E_long = -31661.2078 Press = -11.6046 +Volume = 11075.1903 +---------------- Step 280000 ----- CPU = 3059.4066 (sec) ---------------- +TotEng = -3309.1743 KinEng = 639.6309 Temp = 296.3852 +PotEng = -3948.8052 E_bond = 0.7537 E_angle = 2.0382 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9856 +E_coul = 26941.7689 E_long = -31666.3516 Press = 729.7464 +Volume = 10868.2205 +---------------- Step 285000 ----- CPU = 3114.6345 (sec) ---------------- +TotEng = -3345.2183 KinEng = 652.7967 Temp = 302.4859 +PotEng = -3998.0151 E_bond = 0.9151 E_angle = 1.0907 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6830 +E_coul = 26930.6823 E_long = -31665.3862 Press = -768.0709 +Volume = 11135.0905 +---------------- Step 290000 ----- CPU = 3170.1418 (sec) ---------------- +TotEng = -3369.7247 KinEng = 646.2058 Temp = 299.4318 +PotEng = -4015.9305 E_bond = 0.7896 E_angle = 1.2234 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9566 +E_coul = 26875.5124 E_long = -31665.4125 Press = 164.5855 +Volume = 10969.4532 +---------------- Step 295000 ----- CPU = 3224.6381 (sec) ---------------- +TotEng = -3326.5567 KinEng = 592.8117 Temp = 274.6906 +PotEng = -3919.3684 E_bond = 0.6725 E_angle = 1.2448 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.6326 +E_coul = 27058.8533 E_long = -31666.7715 Press = -1093.1540 +Volume = 11263.6016 adapt lambda = 0.85 q1 = -0.204 q2 = 0.051 ----------------- Step 300000 ----- CPU = 1641.3221 (sec) ---------------- -TotEng = -3335.5630 KinEng = 623.3500 Temp = 288.8412 -PotEng = -3958.9130 E_bond = 2.5370 E_angle = 1.0801 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.1944 -E_coul = 26970.2152 E_long = -31698.9396 Press = 353.2191 -Volume = 10896.7086 ----------------- Step 305000 ----- CPU = 1667.0864 (sec) ---------------- -TotEng = -3335.2479 KinEng = 644.4758 Temp = 298.6302 -PotEng = -3979.7237 E_bond = 1.0754 E_angle = 0.3357 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.9882 -E_coul = 26934.2341 E_long = -31696.3571 Press = 581.8700 -Volume = 10874.2820 ----------------- Step 310000 ----- CPU = 1693.0801 (sec) ---------------- -TotEng = -3274.4509 KinEng = 668.8767 Temp = 309.9368 -PotEng = -3943.3275 E_bond = 1.4554 E_angle = 2.0717 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.5319 -E_coul = 27074.3536 E_long = -31696.7402 Press = -993.1522 -Volume = 11069.2504 ----------------- Step 315000 ----- CPU = 1719.2711 (sec) ---------------- -TotEng = -3282.3011 KinEng = 648.0074 Temp = 300.2667 -PotEng = -3930.3085 E_bond = 1.4808 E_angle = 2.6866 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8813 -E_coul = 27010.6070 E_long = -31698.9642 Press = 844.8426 -Volume = 10879.9136 ----------------- Step 320000 ----- CPU = 1745.8371 (sec) ---------------- -TotEng = -3328.5856 KinEng = 672.2927 Temp = 311.5197 -PotEng = -4000.8783 E_bond = 1.4608 E_angle = 2.1121 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.2675 -E_coul = 26936.9827 E_long = -31693.7014 Press = -562.4701 -Volume = 11128.4865 ----------------- Step 325000 ----- CPU = 1773.3592 (sec) ---------------- -TotEng = -3371.5452 KinEng = 616.6547 Temp = 285.7388 -PotEng = -3988.1999 E_bond = 0.7365 E_angle = 2.0089 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.7169 -E_coul = 26922.7059 E_long = -31698.3681 Press = 916.7112 -Volume = 10774.3341 ----------------- Step 330000 ----- CPU = 1800.9166 (sec) ---------------- -TotEng = -3283.9639 KinEng = 650.8843 Temp = 301.5997 -PotEng = -3934.8482 E_bond = 1.5393 E_angle = 1.4084 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.6238 -E_coul = 27071.6480 E_long = -31699.0677 Press = -500.7883 -Volume = 10851.8453 ----------------- Step 335000 ----- CPU = 1828.5675 (sec) ---------------- -TotEng = -3281.9840 KinEng = 673.1472 Temp = 311.9157 -PotEng = -3955.1313 E_bond = 2.2844 E_angle = 1.4005 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.1157 -E_coul = 26964.7785 E_long = -31698.7103 Press = 730.0574 -Volume = 10823.1911 ----------------- Step 340000 ----- CPU = 1856.5233 (sec) ---------------- -TotEng = -3294.6590 KinEng = 644.8099 Temp = 298.7850 -PotEng = -3939.4689 E_bond = 0.5630 E_angle = 1.4969 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.8729 -E_coul = 26998.5115 E_long = -31694.9132 Press = 486.6661 -Volume = 11010.5061 ----------------- Step 345000 ----- CPU = 1884.1689 (sec) ---------------- -TotEng = -3304.0275 KinEng = 609.4652 Temp = 282.4074 -PotEng = -3913.4927 E_bond = 2.2801 E_angle = 0.3897 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.2526 -E_coul = 27069.8355 E_long = -31698.2507 Press = -593.1289 -Volume = 11092.0883 ----------------- Step 350000 ----- CPU = 1911.3253 (sec) ---------------- -TotEng = -3284.3654 KinEng = 646.3709 Temp = 299.5084 -PotEng = -3930.7363 E_bond = 1.6553 E_angle = 1.6133 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.9724 -E_coul = 27005.9947 E_long = -31697.9720 Press = 439.1068 -Volume = 10915.7316 ----------------- Step 355000 ----- CPU = 1938.6942 (sec) ---------------- -TotEng = -3322.7683 KinEng = 624.1406 Temp = 289.2075 -PotEng = -3946.9089 E_bond = 3.0633 E_angle = 0.8669 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.5826 -E_coul = 26968.5360 E_long = -31697.9578 Press = 452.0375 -Volume = 11116.2913 ----------------- Step 360000 ----- CPU = 1966.3241 (sec) ---------------- -TotEng = -3304.1821 KinEng = 659.1480 Temp = 305.4288 -PotEng = -3963.3300 E_bond = 0.6225 E_angle = 1.3113 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.8028 -E_coul = 27030.5659 E_long = -31696.6325 Press = -1011.8469 -Volume = 11094.6492 ----------------- Step 365000 ----- CPU = 1994.1383 (sec) ---------------- -TotEng = -3303.3692 KinEng = 649.1523 Temp = 300.7971 -PotEng = -3952.5214 E_bond = 0.6836 E_angle = 0.7706 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.9752 -E_coul = 27077.0588 E_long = -31697.0096 Press = -1653.0673 -Volume = 11164.3089 ----------------- Step 370000 ----- CPU = 2021.8186 (sec) ---------------- -TotEng = -3275.1464 KinEng = 673.1894 Temp = 311.9352 -PotEng = -3948.3358 E_bond = 1.3973 E_angle = 0.7236 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.5040 -E_coul = 26947.7092 E_long = -31695.6699 Press = 1588.8226 -Volume = 10726.1718 ----------------- Step 375000 ----- CPU = 2049.5417 (sec) ---------------- -TotEng = -3348.4805 KinEng = 642.9367 Temp = 297.9170 -PotEng = -3991.4172 E_bond = 1.1593 E_angle = 0.6505 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.0783 -E_coul = 26885.8681 E_long = -31700.1733 Press = 1195.6162 -Volume = 10939.3479 ----------------- Step 380000 ----- CPU = 2076.8518 (sec) ---------------- -TotEng = -3324.7249 KinEng = 615.8237 Temp = 285.3537 -PotEng = -3940.5486 E_bond = 1.7965 E_angle = 1.4612 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4473 -E_coul = 27012.7597 E_long = -31697.0132 Press = 214.2558 -Volume = 10965.9618 ----------------- Step 385000 ----- CPU = 2104.0451 (sec) ---------------- -TotEng = -3286.6743 KinEng = 665.4444 Temp = 308.3464 -PotEng = -3952.1187 E_bond = 0.1468 E_angle = 0.9365 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.7630 -E_coul = 27027.6265 E_long = -31698.5915 Press = -218.7235 -Volume = 10835.3564 ----------------- Step 390000 ----- CPU = 2132.1608 (sec) ---------------- -TotEng = -3362.1223 KinEng = 627.3661 Temp = 290.7021 -PotEng = -3989.4885 E_bond = 2.0702 E_angle = 1.6408 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8840 -E_coul = 26977.0500 E_long = -31698.1334 Press = -452.6145 -Volume = 10841.7835 ----------------- Step 395000 ----- CPU = 2159.7444 (sec) ---------------- -TotEng = -3288.1423 KinEng = 619.8162 Temp = 287.2037 -PotEng = -3907.9585 E_bond = 2.9513 E_angle = 1.6961 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.9020 -E_coul = 27071.3756 E_long = -31692.8835 Press = -276.9063 -Volume = 10876.5522 +---------------- Step 300000 ----- CPU = 3279.0451 (sec) ---------------- +TotEng = -3311.9404 KinEng = 635.9700 Temp = 294.6889 +PotEng = -3947.9103 E_bond = 1.0250 E_angle = 2.7876 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0964 +E_coul = 26978.1632 E_long = -31664.9826 Press = -124.4636 +Volume = 10977.6414 +---------------- Step 305000 ----- CPU = 3330.4259 (sec) ---------------- +TotEng = -3297.0243 KinEng = 662.5603 Temp = 307.0100 +PotEng = -3959.5846 E_bond = 0.0465 E_angle = 2.6438 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.4372 +E_coul = 26918.8730 E_long = -31667.5851 Press = 700.4153 +Volume = 11145.0912 +---------------- Step 310000 ----- CPU = 3380.4013 (sec) ---------------- +TotEng = -3377.9762 KinEng = 619.1751 Temp = 286.9066 +PotEng = -3997.1513 E_bond = 0.4824 E_angle = 2.1661 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.1327 +E_coul = 26928.5990 E_long = -31666.5315 Press = -526.0275 +Volume = 10979.5030 +---------------- Step 315000 ----- CPU = 3432.1943 (sec) ---------------- +TotEng = -3333.1127 KinEng = 655.7097 Temp = 303.8356 +PotEng = -3988.8224 E_bond = 0.3932 E_angle = 1.5410 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.7757 +E_coul = 26951.2308 E_long = -31666.7631 Press = -133.8123 +Volume = 10746.9844 +---------------- Step 320000 ----- CPU = 3484.3880 (sec) ---------------- +TotEng = -3299.4780 KinEng = 659.9422 Temp = 305.7968 +PotEng = -3959.4201 E_bond = 0.4442 E_angle = 2.2478 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.7156 +E_coul = 26963.2501 E_long = -31666.0779 Press = 70.1378 +Volume = 10869.9332 +---------------- Step 325000 ----- CPU = 3539.7211 (sec) ---------------- +TotEng = -3225.1913 KinEng = 666.4041 Temp = 308.7911 +PotEng = -3891.5954 E_bond = 4.1155 E_angle = 1.6453 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9672 +E_coul = 27013.2292 E_long = -31662.5526 Press = 525.6162 +Volume = 11319.9930 +---------------- Step 330000 ----- CPU = 3594.5656 (sec) ---------------- +TotEng = -3296.2514 KinEng = 648.1589 Temp = 300.3368 +PotEng = -3944.4103 E_bond = 0.4323 E_angle = 1.4917 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.8845 +E_coul = 26941.6726 E_long = -31666.8913 Press = 569.2253 +Volume = 11181.6489 +---------------- Step 335000 ----- CPU = 3650.3737 (sec) ---------------- +TotEng = -3357.5736 KinEng = 611.6395 Temp = 283.4149 +PotEng = -3969.2131 E_bond = 0.8284 E_angle = 1.5776 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5031 +E_coul = 26972.1062 E_long = -31668.2283 Press = -705.2135 +Volume = 11017.6021 +---------------- Step 340000 ----- CPU = 3705.1830 (sec) ---------------- +TotEng = -3318.8720 KinEng = 654.4528 Temp = 303.2532 +PotEng = -3973.3248 E_bond = 0.9978 E_angle = 3.0616 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.2453 +E_coul = 26877.8261 E_long = -31665.4556 Press = 1151.6538 +Volume = 10965.4603 +---------------- Step 345000 ----- CPU = 3759.7900 (sec) ---------------- +TotEng = -3306.5341 KinEng = 656.9941 Temp = 304.4308 +PotEng = -3963.5282 E_bond = 0.7370 E_angle = 0.5374 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.5988 +E_coul = 26974.6555 E_long = -31668.0570 Press = 62.7932 +Volume = 10941.2987 +---------------- Step 350000 ----- CPU = 3815.9169 (sec) ---------------- +TotEng = -3242.0745 KinEng = 670.6735 Temp = 310.7694 +PotEng = -3912.7481 E_bond = 0.6554 E_angle = 1.1886 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.6668 +E_coul = 27048.8309 E_long = -31666.0898 Press = -85.6917 +Volume = 10929.3189 +---------------- Step 355000 ----- CPU = 3871.6877 (sec) ---------------- +TotEng = -3269.9191 KinEng = 646.2347 Temp = 299.4452 +PotEng = -3916.1538 E_bond = 1.0458 E_angle = 1.1933 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7785 +E_coul = 27002.0020 E_long = -31668.1733 Press = 174.0338 +Volume = 11134.6169 +---------------- Step 360000 ----- CPU = 3926.5439 (sec) ---------------- +TotEng = -3304.2228 KinEng = 614.7542 Temp = 284.8582 +PotEng = -3918.9770 E_bond = 1.8163 E_angle = 0.8143 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.0317 +E_coul = 26976.4230 E_long = -31669.0623 Press = 568.9011 +Volume = 11084.6235 +---------------- Step 365000 ----- CPU = 3982.5312 (sec) ---------------- +TotEng = -3268.8058 KinEng = 672.1944 Temp = 311.4741 +PotEng = -3941.0002 E_bond = 0.8903 E_angle = 2.1161 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.6064 +E_coul = 27011.6685 E_long = -31662.2815 Press = -1043.3859 +Volume = 11190.2785 +---------------- Step 370000 ----- CPU = 4038.6133 (sec) ---------------- +TotEng = -3335.2048 KinEng = 622.6982 Temp = 288.5392 +PotEng = -3957.9030 E_bond = 1.4499 E_angle = 1.6241 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4923 +E_coul = 26940.7263 E_long = -31667.1956 Press = 639.4420 +Volume = 11018.1173 +---------------- Step 375000 ----- CPU = 4094.8092 (sec) ---------------- +TotEng = -3299.7190 KinEng = 652.7558 Temp = 302.4669 +PotEng = -3952.4748 E_bond = 1.7722 E_angle = 2.2402 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7898 +E_coul = 26973.7718 E_long = -31667.0488 Press = 190.6581 +Volume = 10831.9803 +---------------- Step 380000 ----- CPU = 4150.0022 (sec) ---------------- +TotEng = -3311.0831 KinEng = 651.0803 Temp = 301.6905 +PotEng = -3962.1634 E_bond = 2.2209 E_angle = 1.1954 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.9475 +E_coul = 27010.4451 E_long = -31662.9723 Press = -1419.6007 +Volume = 11087.9134 +---------------- Step 385000 ----- CPU = 4206.4699 (sec) ---------------- +TotEng = -3410.2187 KinEng = 579.1981 Temp = 268.3825 +PotEng = -3989.4168 E_bond = 3.9347 E_angle = 0.8895 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3433 +E_coul = 26956.4533 E_long = -31668.0376 Press = -612.0198 +Volume = 10639.0176 +---------------- Step 390000 ----- CPU = 4261.7795 (sec) ---------------- +TotEng = -3312.5874 KinEng = 632.7135 Temp = 293.1799 +PotEng = -3945.3009 E_bond = 2.5283 E_angle = 0.6773 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8020 +E_coul = 26988.5273 E_long = -31664.8359 Press = -381.5326 +Volume = 11166.7804 +---------------- Step 395000 ----- CPU = 4317.7022 (sec) ---------------- +TotEng = -3334.8344 KinEng = 641.1754 Temp = 297.1009 +PotEng = -3976.0098 E_bond = 1.0671 E_angle = 0.9197 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.6646 +E_coul = 26935.2054 E_long = -31666.8665 Press = 94.4417 +Volume = 10924.6540 adapt lambda = 0.8 q1 = -0.192 q2 = 0.048 ----------------- Step 400000 ----- CPU = 2187.4664 (sec) ---------------- -TotEng = -3288.8421 KinEng = 632.7953 Temp = 293.2178 -PotEng = -3921.6374 E_bond = 1.7678 E_angle = 2.7074 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.5132 -E_coul = 27028.0300 E_long = -31697.6557 Press = 566.5763 -Volume = 10873.5848 ----------------- Step 405000 ----- CPU = 2213.0981 (sec) ---------------- -TotEng = -3251.0161 KinEng = 663.4546 Temp = 307.4244 -PotEng = -3914.4707 E_bond = 1.6869 E_angle = 2.1999 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2045 -E_coul = 27005.8372 E_long = -31697.3993 Press = 635.4603 -Volume = 10986.3694 ----------------- Step 410000 ----- CPU = 2239.5409 (sec) ---------------- -TotEng = -3299.8486 KinEng = 634.6854 Temp = 294.0936 -PotEng = -3934.5340 E_bond = 2.4525 E_angle = 1.0293 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2833 -E_coul = 27000.8712 E_long = -31698.1703 Press = 462.9912 -Volume = 10874.0688 ----------------- Step 415000 ----- CPU = 2266.4735 (sec) ---------------- -TotEng = -3385.5010 KinEng = 653.8951 Temp = 302.9948 -PotEng = -4039.3961 E_bond = 2.1111 E_angle = 1.3809 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.5820 -E_coul = 26870.4688 E_long = -31697.9389 Press = 530.5427 -Volume = 10790.1018 ----------------- Step 420000 ----- CPU = 2292.4613 (sec) ---------------- -TotEng = -3287.3268 KinEng = 591.5921 Temp = 274.1255 -PotEng = -3878.9188 E_bond = 1.2701 E_angle = 2.8750 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.1782 -E_coul = 27115.4926 E_long = -31690.7348 Press = -653.4904 -Volume = 10966.6271 ----------------- Step 425000 ----- CPU = 2319.9421 (sec) ---------------- -TotEng = -3339.9478 KinEng = 655.6429 Temp = 303.8047 -PotEng = -3995.5907 E_bond = 2.9021 E_angle = 2.1322 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.2983 -E_coul = 26878.2527 E_long = -31697.1760 Press = 1134.5401 -Volume = 11059.9857 ----------------- Step 430000 ----- CPU = 2347.6645 (sec) ---------------- -TotEng = -3280.1576 KinEng = 653.2809 Temp = 302.7102 -PotEng = -3933.4385 E_bond = 1.9781 E_angle = 1.8445 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.2222 -E_coul = 26948.1454 E_long = -31696.6287 Press = 1223.9840 -Volume = 11160.5219 ----------------- Step 435000 ----- CPU = 2374.8937 (sec) ---------------- -TotEng = -3360.3202 KinEng = 599.4857 Temp = 277.7832 -PotEng = -3959.8059 E_bond = 0.8094 E_angle = 0.7501 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.0734 -E_coul = 26936.3469 E_long = -31693.7857 Press = 1115.2620 -Volume = 10840.2420 ----------------- Step 440000 ----- CPU = 2402.4151 (sec) ---------------- -TotEng = -3339.8824 KinEng = 624.4787 Temp = 289.3642 -PotEng = -3964.3611 E_bond = 2.2138 E_angle = 1.8570 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9374 -E_coul = 26995.4497 E_long = -31699.8190 Press = -249.7501 -Volume = 10831.4719 ----------------- Step 445000 ----- CPU = 2429.6588 (sec) ---------------- -TotEng = -3312.5098 KinEng = 644.1144 Temp = 298.4628 -PotEng = -3956.6243 E_bond = 0.4716 E_angle = 2.3755 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.5031 -E_coul = 26954.6908 E_long = -31697.6652 Press = 565.7730 -Volume = 11231.9263 ----------------- Step 450000 ----- CPU = 2456.8247 (sec) ---------------- -TotEng = -3334.9652 KinEng = 624.1447 Temp = 289.2094 -PotEng = -3959.1099 E_bond = 4.0196 E_angle = 1.7933 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.3827 -E_coul = 26940.4714 E_long = -31696.7769 Press = 834.1987 -Volume = 11002.1462 ----------------- Step 455000 ----- CPU = 2483.8325 (sec) ---------------- -TotEng = -3307.1391 KinEng = 638.3820 Temp = 295.8065 -PotEng = -3945.5211 E_bond = 1.3259 E_angle = 1.8303 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.2376 -E_coul = 27040.4847 E_long = -31697.3996 Press = -621.8113 -Volume = 10957.5703 ----------------- Step 460000 ----- CPU = 2511.5492 (sec) ---------------- -TotEng = -3286.9814 KinEng = 649.1864 Temp = 300.8130 -PotEng = -3936.1678 E_bond = 1.6831 E_angle = 1.4027 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3033 -E_coul = 27016.6044 E_long = -31696.1613 Press = 112.2963 -Volume = 10976.9943 ----------------- Step 465000 ----- CPU = 2538.9473 (sec) ---------------- -TotEng = -3284.1320 KinEng = 662.4011 Temp = 306.9363 -PotEng = -3946.5331 E_bond = 1.0517 E_angle = 2.7278 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.2130 -E_coul = 27016.3751 E_long = -31695.9007 Press = -196.9667 -Volume = 11067.8516 ----------------- Step 470000 ----- CPU = 2565.9506 (sec) ---------------- -TotEng = -3275.9539 KinEng = 663.6593 Temp = 307.5192 -PotEng = -3939.6132 E_bond = 0.7505 E_angle = 1.2651 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.8711 -E_coul = 27019.3372 E_long = -31694.8372 Press = 35.5611 -Volume = 11125.3944 ----------------- Step 475000 ----- CPU = 2592.8315 (sec) ---------------- -TotEng = -3315.6494 KinEng = 643.2144 Temp = 298.0457 -PotEng = -3958.8638 E_bond = 1.0031 E_angle = 2.8693 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.6842 -E_coul = 26959.6353 E_long = -31695.0557 Press = 265.0052 -Volume = 11170.0289 ----------------- Step 480000 ----- CPU = 2619.9365 (sec) ---------------- -TotEng = -3300.2088 KinEng = 631.9884 Temp = 292.8439 -PotEng = -3932.1972 E_bond = 1.5638 E_angle = 1.6215 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.2481 -E_coul = 27024.9747 E_long = -31697.6052 Press = 98.0408 -Volume = 10985.3784 ----------------- Step 485000 ----- CPU = 2648.0096 (sec) ---------------- -TotEng = -3293.9062 KinEng = 631.8748 Temp = 292.7913 -PotEng = -3925.7810 E_bond = 0.7339 E_angle = 1.9200 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.1497 -E_coul = 27011.6106 E_long = -31695.1951 Press = 556.8139 -Volume = 10986.7206 ----------------- Step 490000 ----- CPU = 2675.3482 (sec) ---------------- -TotEng = -3304.3176 KinEng = 615.3633 Temp = 285.1404 -PotEng = -3919.6810 E_bond = 1.0880 E_angle = 2.1637 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.3809 -E_coul = 27098.8812 E_long = -31696.1947 Press = -1081.0526 -Volume = 11000.2332 ----------------- Step 495000 ----- CPU = 2702.7772 (sec) ---------------- -TotEng = -3266.9552 KinEng = 661.7746 Temp = 306.6460 -PotEng = -3928.7298 E_bond = 0.3767 E_angle = 0.9780 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 643.3273 -E_coul = 27123.2672 E_long = -31696.6790 Press = -1257.9064 -Volume = 10841.1346 +---------------- Step 400000 ----- CPU = 4373.7389 (sec) ---------------- +TotEng = -3238.6581 KinEng = 673.5246 Temp = 312.0905 +PotEng = -3912.1827 E_bond = 2.7899 E_angle = 1.2900 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.1250 +E_coul = 27057.5651 E_long = -31666.9527 Press = -656.5921 +Volume = 11158.9136 +---------------- Step 405000 ----- CPU = 4425.0371 (sec) ---------------- +TotEng = -3247.4051 KinEng = 685.7988 Temp = 317.7780 +PotEng = -3933.2038 E_bond = 1.1098 E_angle = 0.4031 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4109 +E_coul = 27019.0821 E_long = -31666.2097 Press = -184.9011 +Volume = 11026.6260 +---------------- Step 410000 ----- CPU = 4477.0017 (sec) ---------------- +TotEng = -3306.5912 KinEng = 644.3895 Temp = 298.5902 +PotEng = -3950.9807 E_bond = 3.9852 E_angle = 1.4771 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.7305 +E_coul = 26889.5240 E_long = -31665.6975 Press = 1849.3274 +Volume = 10788.7809 +---------------- Step 415000 ----- CPU = 4528.4110 (sec) ---------------- +TotEng = -3279.3923 KinEng = 635.2518 Temp = 294.3561 +PotEng = -3914.6442 E_bond = 2.4275 E_angle = 1.9968 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2668 +E_coul = 27007.6229 E_long = -31664.9582 Press = -220.6380 +Volume = 11353.6689 +---------------- Step 420000 ----- CPU = 4579.1097 (sec) ---------------- +TotEng = -3308.0565 KinEng = 644.2791 Temp = 298.5391 +PotEng = -3952.3357 E_bond = 0.6445 E_angle = 3.9890 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0556 +E_coul = 26950.6747 E_long = -31665.6994 Press = 714.7563 +Volume = 10720.5758 +---------------- Step 425000 ----- CPU = 4634.5807 (sec) ---------------- +TotEng = -3270.5926 KinEng = 641.4313 Temp = 297.2195 +PotEng = -3912.0239 E_bond = 3.4049 E_angle = 3.2546 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.9168 +E_coul = 27050.8541 E_long = -31667.4544 Press = -398.2223 +Volume = 10920.7900 +---------------- Step 430000 ----- CPU = 4689.8909 (sec) ---------------- +TotEng = -3302.1334 KinEng = 667.1868 Temp = 309.1538 +PotEng = -3969.3202 E_bond = 0.2741 E_angle = 1.4299 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9322 +E_coul = 26967.9326 E_long = -31667.8889 Press = -304.8656 +Volume = 11036.9056 +---------------- Step 435000 ----- CPU = 4746.3232 (sec) ---------------- +TotEng = -3326.1002 KinEng = 643.8293 Temp = 298.3306 +PotEng = -3969.9295 E_bond = 2.7265 E_angle = 3.7387 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9342 +E_coul = 26943.8925 E_long = -31667.2213 Press = 294.4594 +Volume = 10815.8054 +---------------- Step 440000 ----- CPU = 4802.5113 (sec) ---------------- +TotEng = -3329.6996 KinEng = 640.5833 Temp = 296.8265 +PotEng = -3970.2829 E_bond = 1.1200 E_angle = 1.2129 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.5801 +E_coul = 26890.9997 E_long = -31667.1956 Press = 973.4490 +Volume = 11015.4334 +---------------- Step 445000 ----- CPU = 4857.6116 (sec) ---------------- +TotEng = -3331.6895 KinEng = 658.2833 Temp = 305.0282 +PotEng = -3989.9728 E_bond = 2.2518 E_angle = 2.3666 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8192 +E_coul = 26909.3049 E_long = -31665.7153 Press = 141.8378 +Volume = 10935.5506 +---------------- Step 450000 ----- CPU = 4912.8888 (sec) ---------------- +TotEng = -3331.6743 KinEng = 630.4501 Temp = 292.1312 +PotEng = -3962.1244 E_bond = 1.7273 E_angle = 2.3680 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.0327 +E_coul = 26944.8346 E_long = -31664.0870 Press = 125.6148 +Volume = 10897.5988 +---------------- Step 455000 ----- CPU = 4967.6120 (sec) ---------------- +TotEng = -3329.5597 KinEng = 649.7349 Temp = 301.0671 +PotEng = -3979.2946 E_bond = 2.0772 E_angle = 1.7278 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.0854 +E_coul = 26947.9103 E_long = -31665.0954 Press = -414.3524 +Volume = 10995.8600 +---------------- Step 460000 ----- CPU = 5023.0846 (sec) ---------------- +TotEng = -3379.6204 KinEng = 619.1567 Temp = 286.8981 +PotEng = -3998.7771 E_bond = 1.4201 E_angle = 2.1667 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.6072 +E_coul = 26914.0580 E_long = -31665.0291 Press = -252.4319 +Volume = 10872.4329 +---------------- Step 465000 ----- CPU = 5078.5050 (sec) ---------------- +TotEng = -3301.1408 KinEng = 643.6139 Temp = 298.2308 +PotEng = -3944.7547 E_bond = 1.2768 E_angle = 2.6212 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9152 +E_coul = 26988.7890 E_long = -31666.3570 Press = -162.1364 +Volume = 11003.9643 +---------------- Step 470000 ----- CPU = 5133.1449 (sec) ---------------- +TotEng = -3294.9279 KinEng = 643.7383 Temp = 298.2885 +PotEng = -3938.6662 E_bond = 2.2761 E_angle = 2.8392 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.7908 +E_coul = 26989.8398 E_long = -31664.4121 Press = -428.5520 +Volume = 10980.2391 +---------------- Step 475000 ----- CPU = 5187.7426 (sec) ---------------- +TotEng = -3308.4577 KinEng = 685.8159 Temp = 317.7859 +PotEng = -3994.2736 E_bond = 1.9560 E_angle = 0.9429 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.7780 +E_coul = 26894.7893 E_long = -31664.7398 Press = 146.4570 +Volume = 10962.3981 +---------------- Step 480000 ----- CPU = 5243.1179 (sec) ---------------- +TotEng = -3274.6729 KinEng = 616.4525 Temp = 285.6451 +PotEng = -3891.1254 E_bond = 1.7482 E_angle = 1.7069 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.0573 +E_coul = 27089.7416 E_long = -31665.3793 Press = -691.9540 +Volume = 11091.3491 +---------------- Step 485000 ----- CPU = 5298.5418 (sec) ---------------- +TotEng = -3370.3470 KinEng = 644.9884 Temp = 298.8678 +PotEng = -4015.3354 E_bond = 0.7480 E_angle = 2.7842 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.1976 +E_coul = 26913.5489 E_long = -31668.6141 Press = -710.0505 +Volume = 10931.0493 +---------------- Step 490000 ----- CPU = 5353.1757 (sec) ---------------- +TotEng = -3326.1893 KinEng = 641.8742 Temp = 297.4247 +PotEng = -3968.0635 E_bond = 1.7690 E_angle = 1.0967 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.9522 +E_coul = 26912.1594 E_long = -31668.0406 Press = 467.1757 +Volume = 11059.3317 +---------------- Step 495000 ----- CPU = 5408.2243 (sec) ---------------- +TotEng = -3323.9051 KinEng = 633.1894 Temp = 293.4004 +PotEng = -3957.0945 E_bond = 1.4692 E_angle = 2.3043 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.7558 +E_coul = 26932.4150 E_long = -31665.0388 Press = 156.0522 +Volume = 11051.0015 adapt lambda = 0.75 q1 = -0.18 q2 = 0.045 ----------------- Step 500000 ----- CPU = 2729.9451 (sec) ---------------- -TotEng = -3319.7016 KinEng = 662.2073 Temp = 306.8465 -PotEng = -3981.9089 E_bond = 0.5507 E_angle = 1.9305 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.4053 -E_coul = 26944.6490 E_long = -31696.4444 Press = 207.0579 -Volume = 10946.0005 ----------------- Step 505000 ----- CPU = 2755.8403 (sec) ---------------- -TotEng = -3260.3033 KinEng = 679.6695 Temp = 314.9379 -PotEng = -3939.9728 E_bond = 2.4868 E_angle = 0.5106 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.1612 -E_coul = 27002.9942 E_long = -31696.1255 Press = 501.5179 -Volume = 10785.1439 ----------------- Step 510000 ----- CPU = 2782.1052 (sec) ---------------- -TotEng = -3287.2293 KinEng = 660.7313 Temp = 306.1625 -PotEng = -3947.9606 E_bond = 0.9769 E_angle = 1.3043 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9271 -E_coul = 27015.5195 E_long = -31697.6884 Press = 324.7076 -Volume = 10696.6079 ----------------- Step 515000 ----- CPU = 2808.2906 (sec) ---------------- -TotEng = -3331.8478 KinEng = 676.2530 Temp = 313.3548 -PotEng = -4008.1008 E_bond = 2.0756 E_angle = 1.8035 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.0214 -E_coul = 26935.0844 E_long = -31697.0857 Press = -37.1603 -Volume = 10885.1045 ----------------- Step 520000 ----- CPU = 2834.4863 (sec) ---------------- -TotEng = -3300.1154 KinEng = 660.9023 Temp = 306.2418 -PotEng = -3961.0177 E_bond = 1.2646 E_angle = 1.0446 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5368 -E_coul = 26954.3742 E_long = -31697.2380 Press = 430.1479 -Volume = 11080.0478 ----------------- Step 525000 ----- CPU = 2862.4607 (sec) ---------------- -TotEng = -3330.6155 KinEng = 640.1286 Temp = 296.6159 -PotEng = -3970.7442 E_bond = 0.8661 E_angle = 2.1870 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.8676 -E_coul = 26980.8170 E_long = -31697.4819 Press = -337.1684 -Volume = 11130.2111 ----------------- Step 530000 ----- CPU = 2890.3554 (sec) ---------------- -TotEng = -3286.4935 KinEng = 664.7684 Temp = 308.0332 -PotEng = -3951.2619 E_bond = 0.5712 E_angle = 1.2135 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.0906 -E_coul = 26974.3880 E_long = -31695.5251 Press = 497.9143 -Volume = 11091.8396 ----------------- Step 535000 ----- CPU = 2917.9871 (sec) ---------------- -TotEng = -3283.7682 KinEng = 658.5636 Temp = 305.1581 -PotEng = -3942.3318 E_bond = 1.8519 E_angle = 2.0985 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5664 -E_coul = 27061.6751 E_long = -31699.5237 Press = -1001.2357 -Volume = 11006.3734 ----------------- Step 540000 ----- CPU = 2945.9952 (sec) ---------------- -TotEng = -3311.3096 KinEng = 677.0431 Temp = 313.7209 -PotEng = -3988.3527 E_bond = 1.2073 E_angle = 3.4420 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.9881 -E_coul = 26971.7891 E_long = -31697.7791 Press = -447.8375 -Volume = 11071.8107 ----------------- Step 545000 ----- CPU = 2973.8656 (sec) ---------------- -TotEng = -3353.7934 KinEng = 615.3086 Temp = 285.1150 -PotEng = -3969.1020 E_bond = 1.5301 E_angle = 1.1897 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5437 -E_coul = 27016.5140 E_long = -31698.8795 Press = -826.3433 -Volume = 10909.8948 ----------------- Step 550000 ----- CPU = 3001.7619 (sec) ---------------- -TotEng = -3251.4687 KinEng = 663.1567 Temp = 307.2864 -PotEng = -3914.6254 E_bond = 1.0660 E_angle = 2.3139 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0021 -E_coul = 27039.1944 E_long = -31698.2018 Press = 310.7260 -Volume = 10970.9199 ----------------- Step 555000 ----- CPU = 3029.4430 (sec) ---------------- -TotEng = -3277.7880 KinEng = 671.9088 Temp = 311.3418 -PotEng = -3949.6968 E_bond = 1.8000 E_angle = 1.7733 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.5882 -E_coul = 26972.7890 E_long = -31692.6473 Press = 1278.0270 -Volume = 10782.3895 ----------------- Step 560000 ----- CPU = 3057.1315 (sec) ---------------- -TotEng = -3337.6602 KinEng = 621.0388 Temp = 287.7702 -PotEng = -3958.6990 E_bond = 0.1542 E_angle = 1.2319 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.0583 -E_coul = 26978.6809 E_long = -31695.8244 Press = -58.1022 -Volume = 11167.0071 ----------------- Step 565000 ----- CPU = 3084.7562 (sec) ---------------- -TotEng = -3320.8713 KinEng = 639.5843 Temp = 296.3636 -PotEng = -3960.4556 E_bond = 1.5682 E_angle = 1.5760 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.0540 -E_coul = 26962.0989 E_long = -31698.7527 Press = 354.7496 -Volume = 10991.5456 ----------------- Step 570000 ----- CPU = 3112.3111 (sec) ---------------- -TotEng = -3283.5884 KinEng = 669.4225 Temp = 310.1898 -PotEng = -3953.0109 E_bond = 0.9776 E_angle = 0.5726 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0253 -E_coul = 26992.6480 E_long = -31698.2344 Press = 213.1690 -Volume = 11011.4297 ----------------- Step 575000 ----- CPU = 3140.3899 (sec) ---------------- -TotEng = -3282.6866 KinEng = 642.7868 Temp = 297.8476 -PotEng = -3925.4735 E_bond = 0.8055 E_angle = 3.8914 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3415 -E_coul = 27013.4399 E_long = -31696.9517 Press = 387.8683 -Volume = 10996.1508 ----------------- Step 580000 ----- CPU = 3168.6707 (sec) ---------------- -TotEng = -3306.5688 KinEng = 624.7193 Temp = 289.4757 -PotEng = -3931.2881 E_bond = 0.8176 E_angle = 2.0363 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.2757 -E_coul = 27050.5309 E_long = -31699.9486 Press = -361.0969 -Volume = 11202.7077 ----------------- Step 585000 ----- CPU = 3196.3595 (sec) ---------------- -TotEng = -3259.3174 KinEng = 669.9141 Temp = 310.4175 -PotEng = -3929.2315 E_bond = 0.7810 E_angle = 2.2160 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8412 -E_coul = 27066.8772 E_long = -31693.9470 Press = -740.0161 -Volume = 11070.6616 ----------------- Step 590000 ----- CPU = 3224.6243 (sec) ---------------- -TotEng = -3293.9750 KinEng = 645.6611 Temp = 299.1795 -PotEng = -3939.6361 E_bond = 1.6028 E_angle = 0.5910 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.0970 -E_coul = 26974.4425 E_long = -31695.3694 Press = 630.8082 -Volume = 10933.9243 ----------------- Step 595000 ----- CPU = 3252.2606 (sec) ---------------- -TotEng = -3280.9159 KinEng = 639.0575 Temp = 296.1195 -PotEng = -3919.9734 E_bond = 1.7545 E_angle = 1.4886 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3494 -E_coul = 27018.6068 E_long = -31696.1726 Press = 74.1736 -Volume = 11077.7513 +---------------- Step 500000 ----- CPU = 5464.4946 (sec) ---------------- +TotEng = -3346.9410 KinEng = 647.2998 Temp = 299.9388 +PotEng = -3994.2407 E_bond = 1.5422 E_angle = 2.9660 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.5565 +E_coul = 26913.7500 E_long = -31664.0554 Press = -19.8046 +Volume = 10846.9729 +---------------- Step 505000 ----- CPU = 5516.7120 (sec) ---------------- +TotEng = -3350.3705 KinEng = 627.5256 Temp = 290.7760 +PotEng = -3977.8961 E_bond = 1.1860 E_angle = 1.9971 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.8740 +E_coul = 26910.8946 E_long = -31668.8479 Press = 92.2291 +Volume = 10972.7478 +---------------- Step 510000 ----- CPU = 5568.7630 (sec) ---------------- +TotEng = -3236.5258 KinEng = 673.4383 Temp = 312.0505 +PotEng = -3909.9641 E_bond = 1.8004 E_angle = 1.3550 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.3573 +E_coul = 26941.3496 E_long = -31662.8264 Press = 1417.9705 +Volume = 11078.1587 +---------------- Step 515000 ----- CPU = 5620.2331 (sec) ---------------- +TotEng = -3270.5906 KinEng = 669.8172 Temp = 310.3727 +PotEng = -3940.4079 E_bond = 0.6008 E_angle = 2.1946 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1315 +E_coul = 26978.0815 E_long = -31665.4163 Press = 615.1712 +Volume = 10920.4703 +---------------- Step 520000 ----- CPU = 5670.8575 (sec) ---------------- +TotEng = -3292.9978 KinEng = 657.0905 Temp = 304.4755 +PotEng = -3950.0883 E_bond = 1.6944 E_angle = 2.6631 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.2648 +E_coul = 26985.1720 E_long = -31665.8825 Press = -143.4431 +Volume = 10962.3170 +---------------- Step 525000 ----- CPU = 5725.5948 (sec) ---------------- +TotEng = -3293.7102 KinEng = 649.9827 Temp = 301.1819 +PotEng = -3943.6929 E_bond = 1.2451 E_angle = 2.1819 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.7637 +E_coul = 26947.5775 E_long = -31665.4610 Press = 462.2283 +Volume = 11039.5792 +---------------- Step 530000 ----- CPU = 5780.6244 (sec) ---------------- +TotEng = -3311.8490 KinEng = 653.4276 Temp = 302.7782 +PotEng = -3965.2766 E_bond = 2.7811 E_angle = 2.3489 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.4936 +E_coul = 26945.1977 E_long = -31664.0979 Press = 31.6098 +Volume = 11083.4627 +---------------- Step 535000 ----- CPU = 5835.8924 (sec) ---------------- +TotEng = -3353.7725 KinEng = 657.1180 Temp = 304.4882 +PotEng = -4010.8905 E_bond = 1.5063 E_angle = 1.5013 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.1199 +E_coul = 26876.5176 E_long = -31665.5355 Press = -66.0955 +Volume = 11031.8394 +---------------- Step 540000 ----- CPU = 5890.8930 (sec) ---------------- +TotEng = -3364.4542 KinEng = 637.1863 Temp = 295.2525 +PotEng = -4001.6405 E_bond = 0.2327 E_angle = 4.1396 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 861.6320 +E_coul = 26796.8713 E_long = -31664.5161 Press = 1830.9664 +Volume = 10984.2866 +---------------- Step 545000 ----- CPU = 5943.9238 (sec) ---------------- +TotEng = -3312.0382 KinEng = 641.6934 Temp = 297.3409 +PotEng = -3953.7316 E_bond = 2.4834 E_angle = 1.2780 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.6233 +E_coul = 26960.7498 E_long = -31666.8660 Press = -216.7845 +Volume = 11218.4189 +---------------- Step 550000 ----- CPU = 5997.9126 (sec) ---------------- +TotEng = -3264.2544 KinEng = 650.0904 Temp = 301.2318 +PotEng = -3914.3448 E_bond = 1.9951 E_angle = 1.2793 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.7727 +E_coul = 27033.7588 E_long = -31665.1507 Press = -410.2072 +Volume = 11074.4802 +---------------- Step 555000 ----- CPU = 6053.6810 (sec) ---------------- +TotEng = -3268.1571 KinEng = 685.9355 Temp = 317.8414 +PotEng = -3954.0926 E_bond = 0.2439 E_angle = 0.8163 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.4395 +E_coul = 26995.4432 E_long = -31666.0355 Press = -672.2028 +Volume = 11136.3760 +---------------- Step 560000 ----- CPU = 6109.9092 (sec) ---------------- +TotEng = -3307.6925 KinEng = 626.2125 Temp = 290.1676 +PotEng = -3933.9050 E_bond = 2.0007 E_angle = 1.2689 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.6773 +E_coul = 27057.9140 E_long = -31665.7660 Press = -1271.6820 +Volume = 11123.8333 +---------------- Step 565000 ----- CPU = 6165.3198 (sec) ---------------- +TotEng = -3284.0848 KinEng = 667.6833 Temp = 309.3838 +PotEng = -3951.7681 E_bond = 0.6407 E_angle = 1.3517 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.4421 +E_coul = 27012.1508 E_long = -31665.3534 Press = -335.6264 +Volume = 10815.3495 +---------------- Step 570000 ----- CPU = 6220.8564 (sec) ---------------- +TotEng = -3310.2989 KinEng = 636.3926 Temp = 294.8847 +PotEng = -3946.6915 E_bond = 1.1423 E_angle = 0.6467 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1889 +E_coul = 26981.3688 E_long = -31665.0381 Press = -154.9040 +Volume = 11092.7774 +---------------- Step 575000 ----- CPU = 6275.8379 (sec) ---------------- +TotEng = -3313.5387 KinEng = 644.4556 Temp = 298.6208 +PotEng = -3957.9943 E_bond = 1.9977 E_angle = 1.7988 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.8112 +E_coul = 26906.7225 E_long = -31667.3244 Press = 1256.1790 +Volume = 10880.9202 +---------------- Step 580000 ----- CPU = 6331.5787 (sec) ---------------- +TotEng = -3327.1254 KinEng = 644.6287 Temp = 298.7010 +PotEng = -3971.7540 E_bond = 3.0313 E_angle = 1.3458 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7631 +E_coul = 26938.6236 E_long = -31664.5179 Press = -167.8054 +Volume = 11149.8298 +---------------- Step 585000 ----- CPU = 6386.2899 (sec) ---------------- +TotEng = -3252.9825 KinEng = 680.5921 Temp = 315.3654 +PotEng = -3933.5745 E_bond = 2.7948 E_angle = 1.7633 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.6628 +E_coul = 26934.6841 E_long = -31665.4795 Press = 1174.8384 +Volume = 10903.1426 +---------------- Step 590000 ----- CPU = 6440.9396 (sec) ---------------- +TotEng = -3301.2007 KinEng = 642.0381 Temp = 297.5007 +PotEng = -3943.2388 E_bond = 3.1860 E_angle = 1.5967 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.2811 +E_coul = 26944.4435 E_long = -31664.7461 Press = 710.6074 +Volume = 10947.3068 +---------------- Step 595000 ----- CPU = 6496.8661 (sec) ---------------- +TotEng = -3287.4358 KinEng = 649.7662 Temp = 301.0816 +PotEng = -3937.2020 E_bond = 3.0508 E_angle = 1.3188 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0436 +E_coul = 26977.4067 E_long = -31666.0219 Press = -17.1168 +Volume = 10907.5550 adapt lambda = 0.7 q1 = -0.168 q2 = 0.042 ----------------- Step 600000 ----- CPU = 3279.9323 (sec) ---------------- -TotEng = -3286.7557 KinEng = 673.5752 Temp = 312.1140 -PotEng = -3960.3309 E_bond = 0.8551 E_angle = 1.5229 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.7113 -E_coul = 26928.3190 E_long = -31696.7391 Press = 1286.1393 -Volume = 10980.9960 ----------------- Step 605000 ----- CPU = 3306.0532 (sec) ---------------- -TotEng = -3283.7584 KinEng = 653.8057 Temp = 302.9534 -PotEng = -3937.5641 E_bond = 0.9593 E_angle = 1.3464 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.1544 -E_coul = 27000.6133 E_long = -31695.6376 Press = 421.5802 -Volume = 10840.7329 ----------------- Step 610000 ----- CPU = 3331.6937 (sec) ---------------- -TotEng = -3366.7656 KinEng = 632.3441 Temp = 293.0088 -PotEng = -3999.1097 E_bond = 1.5934 E_angle = 1.2498 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5897 -E_coul = 26932.6108 E_long = -31694.1534 Press = 70.0111 -Volume = 10891.6713 ----------------- Step 615000 ----- CPU = 3357.9812 (sec) ---------------- -TotEng = -3323.1866 KinEng = 667.8655 Temp = 309.4683 -PotEng = -3991.0521 E_bond = 0.8031 E_angle = 1.9722 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.3085 -E_coul = 26991.8036 E_long = -31698.9394 Press = -765.6580 -Volume = 11008.5002 ----------------- Step 620000 ----- CPU = 3383.9299 (sec) ---------------- -TotEng = -3282.1232 KinEng = 637.8671 Temp = 295.5680 -PotEng = -3919.9904 E_bond = 2.0027 E_angle = 1.6630 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.6596 -E_coul = 27033.9645 E_long = -31697.2801 Press = 779.6495 -Volume = 10593.4508 ----------------- Step 625000 ----- CPU = 3411.5133 (sec) ---------------- -TotEng = -3336.3780 KinEng = 645.9420 Temp = 299.3096 -PotEng = -3982.3200 E_bond = 1.2579 E_angle = 0.8999 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.1157 -E_coul = 26957.1922 E_long = -31696.7856 Press = 65.8139 -Volume = 10998.0327 ----------------- Step 630000 ----- CPU = 3438.9510 (sec) ---------------- -TotEng = -3280.5945 KinEng = 631.6570 Temp = 292.6904 -PotEng = -3912.2515 E_bond = 0.3270 E_angle = 1.6595 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9825 -E_coul = 27052.0286 E_long = -31695.2492 Press = -212.1891 -Volume = 11097.7487 ----------------- Step 635000 ----- CPU = 3466.4381 (sec) ---------------- -TotEng = -3314.5326 KinEng = 655.5008 Temp = 303.7388 -PotEng = -3970.0334 E_bond = 0.6726 E_angle = 1.7240 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 658.2658 -E_coul = 27067.1854 E_long = -31697.8811 Press = -1715.1464 -Volume = 10945.8249 ----------------- Step 640000 ----- CPU = 3494.4070 (sec) ---------------- -TotEng = -3319.7689 KinEng = 626.8453 Temp = 290.4608 -PotEng = -3946.6142 E_bond = 1.3442 E_angle = 1.9096 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2298 -E_coul = 26980.5607 E_long = -31696.6585 Press = 497.3238 -Volume = 11112.7744 ----------------- Step 645000 ----- CPU = 3522.4685 (sec) ---------------- -TotEng = -3271.5131 KinEng = 676.6897 Temp = 313.5571 -PotEng = -3948.2027 E_bond = 1.7611 E_angle = 0.7674 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5932 -E_coul = 26993.3967 E_long = -31692.7211 Press = 303.2085 -Volume = 10907.6033 ----------------- Step 650000 ----- CPU = 3550.9884 (sec) ---------------- -TotEng = -3352.0976 KinEng = 632.3797 Temp = 293.0253 -PotEng = -3984.4773 E_bond = 2.3127 E_angle = 2.0833 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.0669 -E_coul = 26993.7226 E_long = -31697.6629 Press = -986.8835 -Volume = 11145.3920 ----------------- Step 655000 ----- CPU = 3578.6801 (sec) ---------------- -TotEng = -3317.3159 KinEng = 673.3862 Temp = 312.0264 -PotEng = -3990.7021 E_bond = 0.3322 E_angle = 2.3344 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.7337 -E_coul = 26917.7234 E_long = -31694.8258 Press = 106.4784 -Volume = 11246.8534 ----------------- Step 660000 ----- CPU = 3606.4383 (sec) ---------------- -TotEng = -3358.6356 KinEng = 612.2230 Temp = 283.6853 -PotEng = -3970.8586 E_bond = 2.0466 E_angle = 3.3559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7563 -E_coul = 26963.7833 E_long = -31697.8008 Press = -239.1874 -Volume = 11125.2455 ----------------- Step 665000 ----- CPU = 3633.6268 (sec) ---------------- -TotEng = -3281.1286 KinEng = 665.6609 Temp = 308.4467 -PotEng = -3946.7895 E_bond = 1.3869 E_angle = 3.3384 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.2274 -E_coul = 27024.6577 E_long = -31694.3998 Press = -482.2415 -Volume = 11013.3465 ----------------- Step 670000 ----- CPU = 3660.6446 (sec) ---------------- -TotEng = -3295.0012 KinEng = 628.4329 Temp = 291.1964 -PotEng = -3923.4341 E_bond = 1.0698 E_angle = 2.0100 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.2812 -E_coul = 27040.6610 E_long = -31695.4561 Press = -380.7799 -Volume = 11169.1631 ----------------- Step 675000 ----- CPU = 3688.2130 (sec) ---------------- -TotEng = -3276.3480 KinEng = 663.2477 Temp = 307.3286 -PotEng = -3939.5958 E_bond = 0.8179 E_angle = 1.6618 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4019 -E_coul = 26984.1332 E_long = -31698.6106 Press = 642.5822 -Volume = 11009.7430 ----------------- Step 680000 ----- CPU = 3715.8585 (sec) ---------------- -TotEng = -3298.0899 KinEng = 622.0408 Temp = 288.2345 -PotEng = -3920.1307 E_bond = 1.7797 E_angle = 2.3703 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.7714 -E_coul = 27072.8336 E_long = -31695.8857 Press = -420.0144 -Volume = 10950.2352 ----------------- Step 685000 ----- CPU = 3743.6048 (sec) ---------------- -TotEng = -3268.4644 KinEng = 642.6689 Temp = 297.7930 -PotEng = -3911.1333 E_bond = 1.2132 E_angle = 0.7133 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.2296 -E_coul = 27014.8411 E_long = -31697.1304 Press = 808.3071 -Volume = 10956.6940 ----------------- Step 690000 ----- CPU = 3771.1664 (sec) ---------------- -TotEng = -3330.4430 KinEng = 658.4575 Temp = 305.1089 -PotEng = -3988.9005 E_bond = 0.9855 E_angle = 3.3230 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.4416 -E_coul = 26912.3387 E_long = -31697.9892 Press = 326.9942 -Volume = 11264.0041 ----------------- Step 695000 ----- CPU = 3798.6658 (sec) ---------------- -TotEng = -3325.3946 KinEng = 651.2336 Temp = 301.7616 -PotEng = -3976.6283 E_bond = 2.3379 E_angle = 1.3880 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.5773 -E_coul = 26919.2253 E_long = -31698.1568 Press = 556.8012 -Volume = 11054.3589 +---------------- Step 600000 ----- CPU = 6552.6164 (sec) ---------------- +TotEng = -3281.1810 KinEng = 663.9890 Temp = 307.6720 +PotEng = -3945.1700 E_bond = 0.2975 E_angle = 2.6069 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.1129 +E_coul = 26919.6032 E_long = -31666.7905 Press = 1250.3016 +Volume = 11083.0232 +---------------- Step 605000 ----- CPU = 6602.5000 (sec) ---------------- +TotEng = -3301.7978 KinEng = 665.3831 Temp = 308.3180 +PotEng = -3967.1809 E_bond = 0.9384 E_angle = 0.4353 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3219 +E_coul = 26995.8737 E_long = -31663.7502 Press = -1090.6992 +Volume = 11073.8516 +---------------- Step 610000 ----- CPU = 6653.0304 (sec) ---------------- +TotEng = -3322.1586 KinEng = 646.1141 Temp = 299.3894 +PotEng = -3968.2728 E_bond = 0.5806 E_angle = 1.1261 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9841 +E_coul = 26933.4332 E_long = -31667.3967 Press = 94.7401 +Volume = 11065.0994 +---------------- Step 615000 ----- CPU = 6704.5037 (sec) ---------------- +TotEng = -3217.8774 KinEng = 679.5400 Temp = 314.8779 +PotEng = -3897.4174 E_bond = 2.3625 E_angle = 1.3725 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3605 +E_coul = 27042.0275 E_long = -31665.5404 Press = 78.7259 +Volume = 10933.4873 +---------------- Step 620000 ----- CPU = 6754.8492 (sec) ---------------- +TotEng = -3268.9010 KinEng = 647.2512 Temp = 299.9162 +PotEng = -3916.1521 E_bond = 1.0027 E_angle = 1.1254 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.0170 +E_coul = 27048.8673 E_long = -31669.1646 Press = -676.2053 +Volume = 10971.0680 +---------------- Step 625000 ----- CPU = 6810.7380 (sec) ---------------- +TotEng = -3270.6632 KinEng = 664.3930 Temp = 307.8592 +PotEng = -3935.0562 E_bond = 0.5235 E_angle = 2.2611 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.8157 +E_coul = 27005.0592 E_long = -31661.7158 Press = -416.1257 +Volume = 11080.0869 +---------------- Step 630000 ----- CPU = 6867.6284 (sec) ---------------- +TotEng = -3304.5075 KinEng = 677.3130 Temp = 313.8460 +PotEng = -3981.8205 E_bond = 1.4544 E_angle = 2.2067 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.8841 +E_coul = 26947.2499 E_long = -31664.6156 Press = -509.5949 +Volume = 10981.7115 +---------------- Step 635000 ----- CPU = 6922.8763 (sec) ---------------- +TotEng = -3276.5528 KinEng = 680.5910 Temp = 315.3649 +PotEng = -3957.1439 E_bond = 1.4066 E_angle = 1.5639 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6719 +E_coul = 26938.9140 E_long = -31666.7003 Press = 932.6063 +Volume = 10773.2345 +---------------- Step 640000 ----- CPU = 6976.7394 (sec) ---------------- +TotEng = -3309.2080 KinEng = 634.3162 Temp = 293.9226 +PotEng = -3943.5243 E_bond = 0.4766 E_angle = 1.6164 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.0390 +E_coul = 26944.8734 E_long = -31664.5297 Press = 903.1847 +Volume = 10995.9710 +---------------- Step 645000 ----- CPU = 7032.5215 (sec) ---------------- +TotEng = -3339.7806 KinEng = 671.1090 Temp = 310.9712 +PotEng = -4010.8896 E_bond = 1.0935 E_angle = 1.8462 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1138 +E_coul = 26880.9528 E_long = -31665.8960 Press = 285.3407 +Volume = 10962.1361 +---------------- Step 650000 ----- CPU = 7088.1727 (sec) ---------------- +TotEng = -3247.4698 KinEng = 688.5096 Temp = 319.0341 +PotEng = -3935.9794 E_bond = 0.1995 E_angle = 2.5301 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0837 +E_coul = 27000.2021 E_long = -31665.9948 Press = 315.1042 +Volume = 10671.3384 +---------------- Step 655000 ----- CPU = 7144.1385 (sec) ---------------- +TotEng = -3250.1446 KinEng = 653.6386 Temp = 302.8760 +PotEng = -3903.7831 E_bond = 1.4785 E_angle = 0.8982 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4442 +E_coul = 27008.5693 E_long = -31666.1734 Press = 468.9945 +Volume = 11169.1291 +---------------- Step 660000 ----- CPU = 7199.0615 (sec) ---------------- +TotEng = -3286.6978 KinEng = 639.4716 Temp = 296.3114 +PotEng = -3926.1694 E_bond = 1.6066 E_angle = 1.4800 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.1281 +E_coul = 26956.5271 E_long = -31666.9112 Press = 1310.9153 +Volume = 10932.3154 +---------------- Step 665000 ----- CPU = 7254.4158 (sec) ---------------- +TotEng = -3340.4525 KinEng = 635.2997 Temp = 294.3783 +PotEng = -3975.7522 E_bond = 0.9907 E_angle = 1.5672 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.7099 +E_coul = 26907.9773 E_long = -31663.9972 Press = 494.9100 +Volume = 11008.5980 +---------------- Step 670000 ----- CPU = 7307.7629 (sec) ---------------- +TotEng = -3292.4009 KinEng = 624.5926 Temp = 289.4169 +PotEng = -3916.9935 E_bond = 0.7176 E_angle = 1.9514 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.2142 +E_coul = 27010.9312 E_long = -31662.8079 Press = 142.4258 +Volume = 10975.9777 +---------------- Step 675000 ----- CPU = 7361.6239 (sec) ---------------- +TotEng = -3277.0129 KinEng = 634.4331 Temp = 293.9767 +PotEng = -3911.4460 E_bond = 1.6076 E_angle = 1.3051 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.7015 +E_coul = 27003.2567 E_long = -31661.3168 Press = 40.9110 +Volume = 11035.9337 +---------------- Step 680000 ----- CPU = 7416.2150 (sec) ---------------- +TotEng = -3378.1959 KinEng = 626.3944 Temp = 290.2518 +PotEng = -4004.5903 E_bond = 0.3180 E_angle = 0.9333 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.8159 +E_coul = 26935.7783 E_long = -31667.4359 Press = -717.8344 +Volume = 10781.7947 +---------------- Step 685000 ----- CPU = 7471.1328 (sec) ---------------- +TotEng = -3277.7814 KinEng = 664.0430 Temp = 307.6971 +PotEng = -3941.8244 E_bond = 0.3277 E_angle = 0.5570 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.3954 +E_coul = 26960.9907 E_long = -31661.0952 Press = 492.7126 +Volume = 10885.1230 +---------------- Step 690000 ----- CPU = 7525.2847 (sec) ---------------- +TotEng = -3267.9027 KinEng = 639.8343 Temp = 296.4795 +PotEng = -3907.7369 E_bond = 1.3995 E_angle = 1.5297 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9625 +E_coul = 27009.2540 E_long = -31665.8827 Press = 504.4155 +Volume = 10961.1202 +---------------- Step 695000 ----- CPU = 7580.4557 (sec) ---------------- +TotEng = -3233.5878 KinEng = 663.3017 Temp = 307.3536 +PotEng = -3896.8895 E_bond = 2.0066 E_angle = 1.3472 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7038 +E_coul = 27018.8786 E_long = -31667.8256 Press = 203.0081 +Volume = 11366.4084 adapt lambda = 0.65 q1 = -0.156 q2 = 0.039 ----------------- Step 700000 ----- CPU = 3827.5275 (sec) ---------------- -TotEng = -3288.5793 KinEng = 635.8093 Temp = 294.6144 -PotEng = -3924.3886 E_bond = 0.5552 E_angle = 4.9859 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.6903 -E_coul = 27018.8816 E_long = -31696.5016 Press = 71.5096 -Volume = 11052.1157 ----------------- Step 705000 ----- CPU = 3853.2620 (sec) ---------------- -TotEng = -3344.1917 KinEng = 649.2507 Temp = 300.8427 -PotEng = -3993.4424 E_bond = 1.6624 E_angle = 3.0223 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.9483 -E_coul = 26887.4809 E_long = -31695.5563 Press = 779.9936 -Volume = 11014.2710 ----------------- Step 710000 ----- CPU = 3879.7637 (sec) ---------------- -TotEng = -3269.6560 KinEng = 650.9614 Temp = 301.6354 -PotEng = -3920.6174 E_bond = 0.5061 E_angle = 2.4603 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.7124 -E_coul = 27065.2091 E_long = -31693.5054 Press = -327.4397 -Volume = 10781.9768 ----------------- Step 715000 ----- CPU = 3906.1696 (sec) ---------------- -TotEng = -3288.5112 KinEng = 660.8912 Temp = 306.2366 -PotEng = -3949.4024 E_bond = 0.4205 E_angle = 2.6574 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.6219 -E_coul = 27028.0560 E_long = -31696.1582 Press = -775.7687 -Volume = 11339.3919 ----------------- Step 720000 ----- CPU = 3932.2439 (sec) ---------------- -TotEng = -3341.2437 KinEng = 658.8628 Temp = 305.2967 -PotEng = -4000.1066 E_bond = 1.7683 E_angle = 2.4952 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2992 -E_coul = 26932.1676 E_long = -31694.8368 Press = -161.0121 -Volume = 10962.8407 ----------------- Step 725000 ----- CPU = 3959.7621 (sec) ---------------- -TotEng = -3311.6543 KinEng = 628.7296 Temp = 291.3339 -PotEng = -3940.3839 E_bond = 1.8277 E_angle = 1.5407 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1159 -E_coul = 26995.6372 E_long = -31695.5054 Press = 229.3290 -Volume = 11162.7128 ----------------- Step 730000 ----- CPU = 3987.2730 (sec) ---------------- -TotEng = -3338.2434 KinEng = 634.0390 Temp = 293.7941 -PotEng = -3972.2824 E_bond = 0.7059 E_angle = 3.7185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.0949 -E_coul = 26996.5515 E_long = -31696.3532 Press = -709.8180 -Volume = 11037.0003 ----------------- Step 735000 ----- CPU = 4014.7020 (sec) ---------------- -TotEng = -3289.6210 KinEng = 672.1766 Temp = 311.4659 -PotEng = -3961.7976 E_bond = 1.2229 E_angle = 2.9072 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.5196 -E_coul = 26965.8978 E_long = -31696.3451 Press = 407.4248 -Volume = 10913.0841 ----------------- Step 740000 ----- CPU = 4042.5414 (sec) ---------------- -TotEng = -3313.7001 KinEng = 639.5373 Temp = 296.3419 -PotEng = -3953.2374 E_bond = 3.1088 E_angle = 1.9351 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2480 -E_coul = 26980.1792 E_long = -31696.7085 Press = 401.3674 -Volume = 10968.0286 ----------------- Step 745000 ----- CPU = 4070.0608 (sec) ---------------- -TotEng = -3280.4813 KinEng = 655.6999 Temp = 303.8311 -PotEng = -3936.1812 E_bond = 2.1691 E_angle = 1.7080 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7674 -E_coul = 26989.9009 E_long = -31692.7266 Press = 517.1966 -Volume = 10913.6924 ----------------- Step 750000 ----- CPU = 4097.8234 (sec) ---------------- -TotEng = -3352.7051 KinEng = 635.8785 Temp = 294.6465 -PotEng = -3988.5836 E_bond = 2.0759 E_angle = 3.6742 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.6886 -E_coul = 26891.9003 E_long = -31696.9227 Press = 950.4682 -Volume = 11004.4252 ----------------- Step 755000 ----- CPU = 4126.9022 (sec) ---------------- -TotEng = -3306.2564 KinEng = 666.7237 Temp = 308.9392 -PotEng = -3972.9801 E_bond = 2.1891 E_angle = 2.1114 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.7083 -E_coul = 26950.4019 E_long = -31694.3908 Press = 1057.5569 -Volume = 10654.0804 ----------------- Step 760000 ----- CPU = 4154.9972 (sec) ---------------- -TotEng = -3337.0546 KinEng = 655.8825 Temp = 303.9157 -PotEng = -3992.9371 E_bond = 1.3200 E_angle = 1.3829 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.5964 -E_coul = 26993.8781 E_long = -31694.1145 Press = -857.1421 -Volume = 10834.6402 ----------------- Step 765000 ----- CPU = 4182.5166 (sec) ---------------- -TotEng = -3400.1961 KinEng = 604.5937 Temp = 280.1501 -PotEng = -4004.7898 E_bond = 0.3957 E_angle = 1.6042 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.2570 -E_coul = 26891.1516 E_long = -31696.1984 Press = 641.8381 -Volume = 10857.5803 ----------------- Step 770000 ----- CPU = 4210.2043 (sec) ---------------- -TotEng = -3350.8602 KinEng = 617.3569 Temp = 286.0641 -PotEng = -3968.2171 E_bond = 1.2583 E_angle = 1.2214 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.4811 -E_coul = 26968.9555 E_long = -31694.1334 Press = 297.4269 -Volume = 10856.9968 ----------------- Step 775000 ----- CPU = 4238.2994 (sec) ---------------- -TotEng = -3361.0646 KinEng = 624.2634 Temp = 289.2644 -PotEng = -3985.3280 E_bond = 1.3450 E_angle = 2.2580 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4128 -E_coul = 26956.4562 E_long = -31696.8000 Press = -3.7759 -Volume = 10901.2024 ----------------- Step 780000 ----- CPU = 4266.3344 (sec) ---------------- -TotEng = -3374.2917 KinEng = 606.1081 Temp = 280.8518 -PotEng = -3980.3998 E_bond = 2.4530 E_angle = 0.5237 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8216 -E_coul = 26957.5402 E_long = -31694.7383 Press = 265.2023 -Volume = 10862.5987 ----------------- Step 785000 ----- CPU = 4293.6227 (sec) ---------------- -TotEng = -3358.1140 KinEng = 614.2647 Temp = 284.6313 -PotEng = -3972.3787 E_bond = 0.1975 E_angle = 1.2500 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 812.1718 -E_coul = 26913.2141 E_long = -31699.2121 Press = 933.9179 -Volume = 11203.1131 ----------------- Step 790000 ----- CPU = 4320.7232 (sec) ---------------- -TotEng = -3258.5200 KinEng = 664.5478 Temp = 307.9309 -PotEng = -3923.0678 E_bond = 0.4689 E_angle = 1.3421 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.1048 -E_coul = 27019.2802 E_long = -31695.2638 Press = 148.3227 -Volume = 11158.1035 ----------------- Step 795000 ----- CPU = 4348.4427 (sec) ---------------- -TotEng = -3281.0787 KinEng = 676.5769 Temp = 313.5049 -PotEng = -3957.6556 E_bond = 0.3541 E_angle = 1.7465 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7517 -E_coul = 27018.3164 E_long = -31694.8243 Press = -861.2890 -Volume = 11145.1045 +---------------- Step 700000 ----- CPU = 7636.1396 (sec) ---------------- +TotEng = -3341.3615 KinEng = 657.4687 Temp = 304.6507 +PotEng = -3998.8302 E_bond = 1.2327 E_angle = 2.5924 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4811 +E_coul = 26926.3194 E_long = -31667.4557 Press = -722.9886 +Volume = 11205.2253 +---------------- Step 705000 ----- CPU = 7686.2361 (sec) ---------------- +TotEng = -3286.3322 KinEng = 655.3005 Temp = 303.6460 +PotEng = -3941.6327 E_bond = 3.0706 E_angle = 3.9854 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1254 +E_coul = 26968.3189 E_long = -31666.1330 Press = 67.3075 +Volume = 10950.6639 +---------------- Step 710000 ----- CPU = 7738.6912 (sec) ---------------- +TotEng = -3275.0381 KinEng = 680.7992 Temp = 315.4614 +PotEng = -3955.8373 E_bond = 1.5341 E_angle = 2.5603 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6282 +E_coul = 26942.3419 E_long = -31665.9019 Press = 270.6248 +Volume = 10918.5036 +---------------- Step 715000 ----- CPU = 7791.0219 (sec) ---------------- +TotEng = -3352.1289 KinEng = 625.1856 Temp = 289.6917 +PotEng = -3977.3145 E_bond = 2.2417 E_angle = 1.5897 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8584 +E_coul = 26935.6216 E_long = -31663.6259 Press = -12.8214 +Volume = 11038.4748 +---------------- Step 720000 ----- CPU = 7841.8057 (sec) ---------------- +TotEng = -3295.9304 KinEng = 634.8142 Temp = 294.1533 +PotEng = -3930.7445 E_bond = 2.4933 E_angle = 1.2020 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2563 +E_coul = 27016.8503 E_long = -31668.5463 Press = -776.1316 +Volume = 11078.5788 +---------------- Step 725000 ----- CPU = 7896.3593 (sec) ---------------- +TotEng = -3316.4107 KinEng = 657.9574 Temp = 304.8772 +PotEng = -3974.3681 E_bond = 1.5108 E_angle = 1.7364 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.7176 +E_coul = 26917.5659 E_long = -31663.8988 Press = 651.5028 +Volume = 10746.3663 +---------------- Step 730000 ----- CPU = 7951.5850 (sec) ---------------- +TotEng = -3281.3780 KinEng = 641.5781 Temp = 297.2875 +PotEng = -3922.9562 E_bond = 2.6545 E_angle = 0.6376 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1149 +E_coul = 27017.5235 E_long = -31664.8867 Press = -942.9722 +Volume = 11381.5305 +---------------- Step 735000 ----- CPU = 8007.5920 (sec) ---------------- +TotEng = -3340.8771 KinEng = 632.8913 Temp = 293.2623 +PotEng = -3973.7684 E_bond = 0.8429 E_angle = 3.2223 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.8364 +E_coul = 26937.5723 E_long = -31661.2423 Press = -166.9148 +Volume = 11014.4418 +---------------- Step 740000 ----- CPU = 8059.9015 (sec) ---------------- +TotEng = -3357.1725 KinEng = 602.2543 Temp = 279.0661 +PotEng = -3959.4268 E_bond = 1.7437 E_angle = 1.8999 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.9336 +E_coul = 27007.8845 E_long = -31662.8884 Press = -942.7668 +Volume = 11028.1554 +---------------- Step 745000 ----- CPU = 8115.4071 (sec) ---------------- +TotEng = -3321.2580 KinEng = 630.6830 Temp = 292.2391 +PotEng = -3951.9410 E_bond = 0.5055 E_angle = 1.7107 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.4973 +E_coul = 26968.5063 E_long = -31667.1608 Press = 1.3819 +Volume = 10961.6902 +---------------- Step 750000 ----- CPU = 8170.0197 (sec) ---------------- +TotEng = -3308.7212 KinEng = 624.6213 Temp = 289.4302 +PotEng = -3933.3424 E_bond = 1.2691 E_angle = 1.4768 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7622 +E_coul = 26980.7850 E_long = -31664.6355 Press = 225.2618 +Volume = 11014.2898 +---------------- Step 755000 ----- CPU = 8218.8132 (sec) ---------------- +TotEng = -3297.6001 KinEng = 661.6274 Temp = 306.5777 +PotEng = -3959.2275 E_bond = 0.6912 E_angle = 1.6591 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.4524 +E_coul = 27029.0871 E_long = -31666.1172 Press = -1316.9287 +Volume = 10880.5904 +---------------- Step 760000 ----- CPU = 8268.9391 (sec) ---------------- +TotEng = -3273.9792 KinEng = 658.3236 Temp = 305.0469 +PotEng = -3932.3028 E_bond = 1.8784 E_angle = 2.8019 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4884 +E_coul = 27018.5257 E_long = -31667.9971 Press = -764.0814 +Volume = 11195.2645 +---------------- Step 765000 ----- CPU = 8324.3788 (sec) ---------------- +TotEng = -3343.6495 KinEng = 630.7877 Temp = 292.2876 +PotEng = -3974.4372 E_bond = 0.4783 E_angle = 1.7319 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.5462 +E_coul = 26917.2512 E_long = -31665.4448 Press = 661.1479 +Volume = 10694.7646 +---------------- Step 770000 ----- CPU = 8378.9927 (sec) ---------------- +TotEng = -3373.6751 KinEng = 624.7310 Temp = 289.4811 +PotEng = -3998.4061 E_bond = 1.1408 E_angle = 1.4762 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.2932 +E_coul = 26949.8129 E_long = -31664.1292 Press = -1478.4242 +Volume = 11136.1946 +---------------- Step 775000 ----- CPU = 8433.7560 (sec) ---------------- +TotEng = -3322.4203 KinEng = 674.0253 Temp = 312.3226 +PotEng = -3996.4457 E_bond = 1.5074 E_angle = 1.7884 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1616 +E_coul = 26925.9080 E_long = -31667.8110 Press = -324.3180 +Volume = 10932.4591 +---------------- Step 780000 ----- CPU = 8489.6618 (sec) ---------------- +TotEng = -3327.5812 KinEng = 613.4575 Temp = 284.2573 +PotEng = -3941.0387 E_bond = 2.7417 E_angle = 1.2144 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.8372 +E_coul = 26987.0820 E_long = -31666.9140 Press = -122.1460 +Volume = 11104.3855 +---------------- Step 785000 ----- CPU = 8545.2957 (sec) ---------------- +TotEng = -3272.2359 KinEng = 639.2679 Temp = 296.2170 +PotEng = -3911.5039 E_bond = 1.1189 E_angle = 2.2312 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.8759 +E_coul = 27045.8826 E_long = -31666.6124 Press = 26.6112 +Volume = 10801.1004 +---------------- Step 790000 ----- CPU = 8599.3913 (sec) ---------------- +TotEng = -3340.7739 KinEng = 632.2020 Temp = 292.9429 +PotEng = -3972.9759 E_bond = 1.6833 E_angle = 2.3685 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9162 +E_coul = 26969.3372 E_long = -31665.2811 Press = -502.1868 +Volume = 10906.1391 +---------------- Step 795000 ----- CPU = 8654.4826 (sec) ---------------- +TotEng = -3292.4294 KinEng = 636.3864 Temp = 294.8818 +PotEng = -3928.8159 E_bond = 1.0089 E_angle = 2.3857 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6651 +E_coul = 27010.3918 E_long = -31667.2673 Press = -27.6600 +Volume = 10881.1156 adapt lambda = 0.6 q1 = -0.144 q2 = 0.036 ----------------- Step 800000 ----- CPU = 4376.4608 (sec) ---------------- -TotEng = -3336.2824 KinEng = 643.2815 Temp = 298.0768 -PotEng = -3979.5639 E_bond = 1.2605 E_angle = 1.6899 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3939 -E_coul = 26951.2911 E_long = -31696.1994 Press = 502.7766 -Volume = 10811.0653 ----------------- Step 805000 ----- CPU = 4402.5740 (sec) ---------------- -TotEng = -3300.1895 KinEng = 672.6202 Temp = 311.6715 -PotEng = -3972.8097 E_bond = 0.9570 E_angle = 1.3213 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.9901 -E_coul = 26941.8238 E_long = -31694.9018 Press = 549.6916 -Volume = 11008.3494 ----------------- Step 810000 ----- CPU = 4428.6215 (sec) ---------------- -TotEng = -3299.7519 KinEng = 665.7491 Temp = 308.4876 -PotEng = -3965.5010 E_bond = 1.0042 E_angle = 1.7856 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4246 -E_coul = 26972.2428 E_long = -31695.9581 Press = 91.6614 -Volume = 11053.3374 ----------------- Step 815000 ----- CPU = 4453.8263 (sec) ---------------- -TotEng = -3293.5422 KinEng = 662.9807 Temp = 307.2048 -PotEng = -3956.5229 E_bond = 1.9925 E_angle = 1.6531 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6662 -E_coul = 27001.5071 E_long = -31696.3418 Press = -595.9048 -Volume = 11215.8040 ----------------- Step 820000 ----- CPU = 4479.3923 (sec) ---------------- -TotEng = -3233.1271 KinEng = 681.2027 Temp = 315.6483 -PotEng = -3914.3298 E_bond = 0.7782 E_angle = 2.0051 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.7468 -E_coul = 27059.2001 E_long = -31694.0600 Press = -146.3384 -Volume = 10889.4404 ----------------- Step 825000 ----- CPU = 4507.8701 (sec) ---------------- -TotEng = -3260.3312 KinEng = 662.8299 Temp = 307.1350 -PotEng = -3923.1612 E_bond = 0.7682 E_angle = 1.9354 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.5658 -E_coul = 27046.7824 E_long = -31695.2129 Press = 161.3802 -Volume = 10800.3475 ----------------- Step 830000 ----- CPU = 4535.2695 (sec) ---------------- -TotEng = -3307.4545 KinEng = 638.6755 Temp = 295.9425 -PotEng = -3946.1300 E_bond = 0.8319 E_angle = 1.6169 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9757 -E_coul = 27000.4327 E_long = -31695.9871 Press = -238.7388 -Volume = 11104.3415 ----------------- Step 835000 ----- CPU = 4562.9209 (sec) ---------------- -TotEng = -3336.5643 KinEng = 642.1350 Temp = 297.5455 -PotEng = -3978.6993 E_bond = 0.3253 E_angle = 1.2003 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.7111 -E_coul = 26917.8657 E_long = -31694.8018 Press = 1182.8943 -Volume = 10791.7495 ----------------- Step 840000 ----- CPU = 4590.2735 (sec) ---------------- -TotEng = -3327.6869 KinEng = 619.5112 Temp = 287.0624 -PotEng = -3947.1981 E_bond = 1.2011 E_angle = 1.9038 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.5719 -E_coul = 27026.8654 E_long = -31693.7403 Press = -751.9425 -Volume = 11095.8942 ----------------- Step 845000 ----- CPU = 4617.9497 (sec) ---------------- -TotEng = -3337.3124 KinEng = 643.0616 Temp = 297.9749 -PotEng = -3980.3740 E_bond = 1.6343 E_angle = 2.2284 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0550 -E_coul = 26963.4720 E_long = -31694.7637 Press = 141.4922 -Volume = 10688.1094 ----------------- Step 850000 ----- CPU = 4645.6248 (sec) ---------------- -TotEng = -3276.4025 KinEng = 647.3447 Temp = 299.9596 -PotEng = -3923.7472 E_bond = 0.3566 E_angle = 1.7346 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.1900 -E_coul = 27052.3778 E_long = -31693.4063 Press = -490.7275 -Volume = 11153.1257 ----------------- Step 855000 ----- CPU = 4673.6718 (sec) ---------------- -TotEng = -3340.3328 KinEng = 631.4017 Temp = 292.5721 -PotEng = -3971.7345 E_bond = 0.9481 E_angle = 2.8112 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.3134 -E_coul = 26995.2121 E_long = -31695.0193 Press = -644.9582 -Volume = 11078.5991 ----------------- Step 860000 ----- CPU = 4702.2790 (sec) ---------------- -TotEng = -3356.8111 KinEng = 604.3476 Temp = 280.0360 -PotEng = -3961.1586 E_bond = 0.8874 E_angle = 2.2071 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3946 -E_coul = 27018.5057 E_long = -31699.1534 Press = -518.2708 -Volume = 10847.6844 ----------------- Step 865000 ----- CPU = 4730.7516 (sec) ---------------- -TotEng = -3336.2457 KinEng = 641.8125 Temp = 297.3961 -PotEng = -3978.0582 E_bond = 0.5182 E_angle = 2.4374 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.2924 -E_coul = 26938.7115 E_long = -31695.0176 Press = 691.2574 -Volume = 10864.8508 ----------------- Step 870000 ----- CPU = 4758.3143 (sec) ---------------- -TotEng = -3287.6912 KinEng = 655.5411 Temp = 303.7575 -PotEng = -3943.2324 E_bond = 1.2653 E_angle = 2.2389 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8111 -E_coul = 26983.7331 E_long = -31696.2808 Press = 602.2266 -Volume = 10952.3684 ----------------- Step 875000 ----- CPU = 4786.0211 (sec) ---------------- -TotEng = -3302.6988 KinEng = 634.6543 Temp = 294.0792 -PotEng = -3937.3531 E_bond = 1.1109 E_angle = 1.9110 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.9282 -E_coul = 27020.6188 E_long = -31693.9219 Press = -483.3578 -Volume = 11119.6363 ----------------- Step 880000 ----- CPU = 4813.7984 (sec) ---------------- -TotEng = -3301.8949 KinEng = 646.5954 Temp = 299.6124 -PotEng = -3948.4903 E_bond = 1.0064 E_angle = 0.6885 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.0609 -E_coul = 27018.4285 E_long = -31697.6746 Press = -140.7106 -Volume = 10964.6585 ----------------- Step 885000 ----- CPU = 4841.6419 (sec) ---------------- -TotEng = -3331.2164 KinEng = 639.9109 Temp = 296.5150 -PotEng = -3971.1274 E_bond = 0.2985 E_angle = 1.9349 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.4527 -E_coul = 26952.0329 E_long = -31692.8464 Press = 186.7991 -Volume = 11106.7627 ----------------- Step 890000 ----- CPU = 4869.4787 (sec) ---------------- -TotEng = -3266.5429 KinEng = 673.0280 Temp = 311.8604 -PotEng = -3939.5709 E_bond = 0.8094 E_angle = 0.5100 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.4430 -E_coul = 27071.3907 E_long = -31694.7239 Press = -1261.4741 -Volume = 10981.3405 ----------------- Step 895000 ----- CPU = 4897.1936 (sec) ---------------- -TotEng = -3226.5789 KinEng = 701.4012 Temp = 325.0077 -PotEng = -3927.9802 E_bond = 0.6393 E_angle = 2.4529 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.4506 -E_coul = 26971.2703 E_long = -31694.7933 Press = 1386.0314 -Volume = 10977.0769 +---------------- Step 800000 ----- CPU = 8708.1321 (sec) ---------------- +TotEng = -3317.6578 KinEng = 660.3748 Temp = 305.9973 +PotEng = -3978.0326 E_bond = 0.8814 E_angle = 1.2672 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1933 +E_coul = 26926.1701 E_long = -31662.5446 Press = -34.5131 +Volume = 11205.6682 +---------------- Step 805000 ----- CPU = 8758.1541 (sec) ---------------- +TotEng = -3332.9215 KinEng = 679.3490 Temp = 314.7894 +PotEng = -4012.2705 E_bond = 2.1048 E_angle = 1.8758 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.0423 +E_coul = 26852.6233 E_long = -31665.9167 Press = 571.1158 +Volume = 11003.4667 +---------------- Step 810000 ----- CPU = 8808.2418 (sec) ---------------- +TotEng = -3266.2801 KinEng = 638.1016 Temp = 295.6766 +PotEng = -3904.3817 E_bond = 2.0581 E_angle = 1.5721 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.0435 +E_coul = 27033.0674 E_long = -31665.1229 Press = 111.3253 +Volume = 10980.8448 +---------------- Step 815000 ----- CPU = 8859.3118 (sec) ---------------- +TotEng = -3253.0459 KinEng = 641.3505 Temp = 297.1821 +PotEng = -3894.3964 E_bond = 1.3611 E_angle = 1.1607 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7104 +E_coul = 27049.9738 E_long = -31667.6024 Press = -204.7702 +Volume = 11051.9439 +---------------- Step 820000 ----- CPU = 8909.9699 (sec) ---------------- +TotEng = -3289.5621 KinEng = 644.2179 Temp = 298.5107 +PotEng = -3933.7800 E_bond = 1.1378 E_angle = 1.5599 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.5496 +E_coul = 27034.4111 E_long = -31665.4384 Press = -788.4690 +Volume = 10849.2737 +---------------- Step 825000 ----- CPU = 8964.6537 (sec) ---------------- +TotEng = -3286.0739 KinEng = 649.4819 Temp = 300.9499 +PotEng = -3935.5558 E_bond = 1.7179 E_angle = 0.8364 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7501 +E_coul = 27006.7819 E_long = -31665.6420 Press = -241.9896 +Volume = 10940.3191 +---------------- Step 830000 ----- CPU = 9020.3122 (sec) ---------------- +TotEng = -3311.7237 KinEng = 647.4047 Temp = 299.9874 +PotEng = -3959.1284 E_bond = 1.6569 E_angle = 1.6319 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7823 +E_coul = 26943.3392 E_long = -31660.5387 Press = 422.2343 +Volume = 10879.2403 +---------------- Step 835000 ----- CPU = 9076.7958 (sec) ---------------- +TotEng = -3280.9665 KinEng = 640.5733 Temp = 296.8219 +PotEng = -3921.5399 E_bond = 0.1819 E_angle = 1.5042 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.6329 +E_coul = 26974.7181 E_long = -31662.5769 Press = 575.6034 +Volume = 11105.6055 +---------------- Step 840000 ----- CPU = 9130.4151 (sec) ---------------- +TotEng = -3365.6445 KinEng = 634.5896 Temp = 294.0493 +PotEng = -4000.2341 E_bond = 2.0537 E_angle = 1.7711 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.6895 +E_coul = 26889.0376 E_long = -31666.7860 Press = -41.2181 +Volume = 10982.1800 +---------------- Step 845000 ----- CPU = 9186.0726 (sec) ---------------- +TotEng = -3348.6792 KinEng = 629.5405 Temp = 291.7097 +PotEng = -3978.2197 E_bond = 1.7623 E_angle = 0.9769 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.5142 +E_coul = 26942.7725 E_long = -31667.2455 Press = -291.4493 +Volume = 10884.9279 +---------------- Step 850000 ----- CPU = 9241.2847 (sec) ---------------- +TotEng = -3326.2737 KinEng = 631.7493 Temp = 292.7331 +PotEng = -3958.0230 E_bond = 1.4359 E_angle = 0.9611 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6207 +E_coul = 26971.2415 E_long = -31665.2822 Press = -477.1957 +Volume = 11046.1679 +---------------- Step 855000 ----- CPU = 9296.2487 (sec) ---------------- +TotEng = -3191.1594 KinEng = 682.8334 Temp = 316.4039 +PotEng = -3873.9927 E_bond = 3.5211 E_angle = 2.3278 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 662.3270 +E_coul = 27120.3070 E_long = -31662.4756 Press = -1082.1975 +Volume = 11008.8591 +---------------- Step 860000 ----- CPU = 9352.2058 (sec) ---------------- +TotEng = -3365.4292 KinEng = 612.8183 Temp = 283.9611 +PotEng = -3978.2475 E_bond = 2.1418 E_angle = 2.9215 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.2016 +E_coul = 26960.6095 E_long = -31665.1221 Press = -708.9923 +Volume = 10912.1950 +---------------- Step 865000 ----- CPU = 9407.3620 (sec) ---------------- +TotEng = -3249.8917 KinEng = 671.3411 Temp = 311.0788 +PotEng = -3921.2328 E_bond = 1.2789 E_angle = 1.5003 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.4725 +E_coul = 26972.5818 E_long = -31666.0664 Press = 766.6021 +Volume = 11089.4063 +---------------- Step 870000 ----- CPU = 9463.3365 (sec) ---------------- +TotEng = -3389.0156 KinEng = 649.8172 Temp = 301.1053 +PotEng = -4038.8328 E_bond = 1.2357 E_angle = 3.2640 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.9974 +E_coul = 26905.8526 E_long = -31665.1825 Press = -1366.3415 +Volume = 11028.6466 +---------------- Step 875000 ----- CPU = 9519.1459 (sec) ---------------- +TotEng = -3237.7195 KinEng = 665.3453 Temp = 308.3005 +PotEng = -3903.0649 E_bond = 0.1543 E_angle = 4.0153 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1502 +E_coul = 27035.7109 E_long = -31664.0956 Press = 165.2728 +Volume = 10882.7358 +---------------- Step 880000 ----- CPU = 9574.0305 (sec) ---------------- +TotEng = -3256.2489 KinEng = 660.8910 Temp = 306.2365 +PotEng = -3917.1400 E_bond = 1.6521 E_angle = 2.2044 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6439 +E_coul = 26996.0627 E_long = -31662.7030 Press = 690.4516 +Volume = 10796.1124 +---------------- Step 885000 ----- CPU = 9628.5043 (sec) ---------------- +TotEng = -3308.4596 KinEng = 675.9544 Temp = 313.2164 +PotEng = -3984.4140 E_bond = 1.8448 E_angle = 1.9232 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0000 +E_coul = 26936.3344 E_long = -31665.5164 Press = -362.2359 +Volume = 10985.6408 +---------------- Step 890000 ----- CPU = 9684.5801 (sec) ---------------- +TotEng = -3332.5245 KinEng = 626.1488 Temp = 290.1381 +PotEng = -3958.6733 E_bond = 1.0339 E_angle = 1.3177 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.2218 +E_coul = 26981.6464 E_long = -31664.8931 Press = -637.8010 +Volume = 11080.9981 +---------------- Step 895000 ----- CPU = 9739.3480 (sec) ---------------- +TotEng = -3272.6303 KinEng = 680.5626 Temp = 315.3517 +PotEng = -3953.1928 E_bond = 1.2806 E_angle = 0.7942 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.3625 +E_coul = 26995.7713 E_long = -31665.4014 Press = -371.9193 +Volume = 10841.4869 adapt lambda = 0.55 q1 = -0.132 q2 = 0.033 ----------------- Step 900000 ----- CPU = 4924.9851 (sec) ---------------- -TotEng = -3312.1936 KinEng = 626.0833 Temp = 290.1077 -PotEng = -3938.2769 E_bond = 1.0771 E_angle = 1.2333 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6329 -E_coul = 27006.8881 E_long = -31693.1084 Press = 235.4017 -Volume = 10879.3495 ----------------- Step 905000 ----- CPU = 4951.1405 (sec) ---------------- -TotEng = -3269.5724 KinEng = 647.4385 Temp = 300.0031 -PotEng = -3917.0109 E_bond = 0.3909 E_angle = 1.2848 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.3629 -E_coul = 27018.1343 E_long = -31696.1838 Press = 835.7695 -Volume = 10836.0582 ----------------- Step 910000 ----- CPU = 4977.3868 (sec) ---------------- -TotEng = -3259.7098 KinEng = 619.8806 Temp = 287.2336 -PotEng = -3879.5904 E_bond = 1.1693 E_angle = 0.9127 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.7481 -E_coul = 27105.0203 E_long = -31694.4408 Press = -267.7404 -Volume = 10986.2906 ----------------- Step 915000 ----- CPU = 5003.6379 (sec) ---------------- -TotEng = -3341.9220 KinEng = 658.8574 Temp = 305.2942 -PotEng = -4000.7794 E_bond = 1.4726 E_angle = 0.8096 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.7065 -E_coul = 26903.0517 E_long = -31691.8198 Press = 687.5198 -Volume = 10886.2840 ----------------- Step 920000 ----- CPU = 5030.2779 (sec) ---------------- -TotEng = -3314.5066 KinEng = 656.7345 Temp = 304.3105 -PotEng = -3971.2411 E_bond = 0.6578 E_angle = 1.4449 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.6482 -E_coul = 26945.6965 E_long = -31694.6885 Press = 630.1847 -Volume = 10869.9866 ----------------- Step 925000 ----- CPU = 5058.0896 (sec) ---------------- -TotEng = -3288.4747 KinEng = 665.8206 Temp = 308.5207 -PotEng = -3954.2953 E_bond = 1.0554 E_angle = 0.7692 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.8217 -E_coul = 27029.4972 E_long = -31697.4388 Press = -809.0469 -Volume = 11120.1189 ----------------- Step 930000 ----- CPU = 5085.5775 (sec) ---------------- -TotEng = -3352.6639 KinEng = 627.0933 Temp = 290.5757 -PotEng = -3979.7572 E_bond = 0.4325 E_angle = 0.4331 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.8530 -E_coul = 26925.6212 E_long = -31694.0970 Press = 863.2074 -Volume = 10927.3009 ----------------- Step 935000 ----- CPU = 5113.2056 (sec) ---------------- -TotEng = -3280.7395 KinEng = 679.4103 Temp = 314.8178 -PotEng = -3960.1499 E_bond = 1.1599 E_angle = 0.6663 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7681 -E_coul = 26977.6971 E_long = -31694.4413 Press = 161.1885 -Volume = 11115.0598 ----------------- Step 940000 ----- CPU = 5140.6220 (sec) ---------------- -TotEng = -3300.4970 KinEng = 630.9986 Temp = 292.3853 -PotEng = -3931.4956 E_bond = 0.8688 E_angle = 1.1137 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.7836 -E_coul = 27033.2681 E_long = -31693.5298 Press = -475.6142 -Volume = 11062.6843 ----------------- Step 945000 ----- CPU = 5167.7945 (sec) ---------------- -TotEng = -3346.5608 KinEng = 616.6969 Temp = 285.7583 -PotEng = -3963.2577 E_bond = 0.3448 E_angle = 1.9115 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.3150 -E_coul = 26936.1655 E_long = -31698.9945 Press = 597.9085 -Volume = 11114.3826 ----------------- Step 950000 ----- CPU = 5195.1602 (sec) ---------------- -TotEng = -3313.8562 KinEng = 685.1862 Temp = 317.4942 -PotEng = -3999.0424 E_bond = 0.6345 E_angle = 1.1502 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.1055 -E_coul = 26974.9467 E_long = -31693.8792 Press = -1194.5242 -Volume = 11191.3655 ----------------- Step 955000 ----- CPU = 5223.2327 (sec) ---------------- -TotEng = -3329.6028 KinEng = 646.1704 Temp = 299.4154 -PotEng = -3975.7732 E_bond = 0.6317 E_angle = 0.9622 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9271 -E_coul = 26972.4705 E_long = -31695.7647 Press = -269.3523 -Volume = 11128.2312 ----------------- Step 960000 ----- CPU = 5251.2350 (sec) ---------------- -TotEng = -3289.4357 KinEng = 647.6506 Temp = 300.1013 -PotEng = -3937.0863 E_bond = 0.7613 E_angle = 0.8934 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.8564 -E_coul = 27033.0068 E_long = -31696.6042 Press = 234.6366 -Volume = 10878.8053 ----------------- Step 965000 ----- CPU = 5278.8982 (sec) ---------------- -TotEng = -3288.1023 KinEng = 629.7627 Temp = 291.8126 -PotEng = -3917.8651 E_bond = 0.8472 E_angle = 0.6794 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.8736 -E_coul = 27064.8380 E_long = -31696.1033 Press = -141.6922 -Volume = 10926.9460 ----------------- Step 970000 ----- CPU = 5306.9641 (sec) ---------------- -TotEng = -3310.9365 KinEng = 650.0001 Temp = 301.1900 -PotEng = -3960.9366 E_bond = 0.9977 E_angle = 1.7178 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.4173 -E_coul = 27024.0667 E_long = -31695.1362 Press = -563.1140 -Volume = 10769.4456 ----------------- Step 975000 ----- CPU = 5336.1252 (sec) ---------------- -TotEng = -3324.1423 KinEng = 658.3141 Temp = 305.0424 -PotEng = -3982.4564 E_bond = 0.9179 E_angle = 1.8462 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1133 -E_coul = 26974.0436 E_long = -31694.3775 Press = -637.7186 -Volume = 11228.7596 ----------------- Step 980000 ----- CPU = 5363.9663 (sec) ---------------- -TotEng = -3234.6135 KinEng = 674.2102 Temp = 312.4082 -PotEng = -3908.8237 E_bond = 0.3346 E_angle = 1.3397 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4657 -E_coul = 27017.1859 E_long = -31693.1495 Press = 508.7792 -Volume = 11287.9131 ----------------- Step 985000 ----- CPU = 5391.3874 (sec) ---------------- -TotEng = -3281.0871 KinEng = 652.8081 Temp = 302.4912 -PotEng = -3933.8952 E_bond = 0.8022 E_angle = 0.5516 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1461 -E_coul = 27015.7604 E_long = -31695.1556 Press = 497.8163 -Volume = 10855.7510 ----------------- Step 990000 ----- CPU = 5418.8590 (sec) ---------------- -TotEng = -3305.9913 KinEng = 641.3567 Temp = 297.1849 -PotEng = -3947.3480 E_bond = 0.0960 E_angle = 1.2520 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.8477 -E_coul = 27026.9163 E_long = -31692.4600 Press = -1001.2136 -Volume = 11204.4359 ----------------- Step 995000 ----- CPU = 5447.2089 (sec) ---------------- -TotEng = -3273.5222 KinEng = 683.8635 Temp = 316.8812 -PotEng = -3957.3857 E_bond = 0.2469 E_angle = 1.6182 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.2079 -E_coul = 27046.9720 E_long = -31695.4306 Press = -895.9458 -Volume = 10866.9412 +---------------- Step 900000 ----- CPU = 9793.9466 (sec) ---------------- +TotEng = -3287.3522 KinEng = 643.0845 Temp = 297.9855 +PotEng = -3930.4366 E_bond = 1.9985 E_angle = 1.6871 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.2581 +E_coul = 26951.8588 E_long = -31664.2392 Press = 722.8401 +Volume = 11152.5483 +---------------- Step 905000 ----- CPU = 9841.5464 (sec) ---------------- +TotEng = -3370.3196 KinEng = 619.7150 Temp = 287.1568 +PotEng = -3990.0346 E_bond = 1.8339 E_angle = 1.7531 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.4567 +E_coul = 26875.4682 E_long = -31667.5464 Press = 684.5065 +Volume = 11015.8804 +---------------- Step 910000 ----- CPU = 9899.2813 (sec) ---------------- +TotEng = -3309.2976 KinEng = 624.2328 Temp = 289.2502 +PotEng = -3933.5304 E_bond = 0.8315 E_angle = 1.6048 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9992 +E_coul = 26998.8721 E_long = -31665.8381 Press = -399.0738 +Volume = 11057.5269 +---------------- Step 915000 ----- CPU = 9962.1459 (sec) ---------------- +TotEng = -3265.4891 KinEng = 661.2720 Temp = 306.4130 +PotEng = -3926.7611 E_bond = 1.6794 E_angle = 0.9346 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4745 +E_coul = 26954.8070 E_long = -31666.6567 Press = 793.2156 +Volume = 11099.7355 +---------------- Step 920000 ----- CPU = 10025.7137 (sec) ---------------- +TotEng = -3335.6597 KinEng = 633.0741 Temp = 293.3470 +PotEng = -3968.7338 E_bond = 1.0441 E_angle = 2.2477 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.3745 +E_coul = 26935.3436 E_long = -31663.7437 Press = -69.0869 +Volume = 11051.1473 +---------------- Step 925000 ----- CPU = 10095.2497 (sec) ---------------- +TotEng = -3294.8925 KinEng = 632.0138 Temp = 292.8557 +PotEng = -3926.9062 E_bond = 1.1103 E_angle = 1.0049 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7593 +E_coul = 27029.5561 E_long = -31665.3368 Press = -849.2438 +Volume = 11236.4984 +---------------- Step 930000 ----- CPU = 10162.3132 (sec) ---------------- +TotEng = -3258.8916 KinEng = 668.6191 Temp = 309.8175 +PotEng = -3927.5107 E_bond = 0.8862 E_angle = 1.4185 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9323 +E_coul = 27035.7966 E_long = -31665.5442 Press = -552.5516 +Volume = 10903.0693 +---------------- Step 935000 ----- CPU = 10234.7029 (sec) ---------------- +TotEng = -3313.2419 KinEng = 618.3528 Temp = 286.5256 +PotEng = -3931.5947 E_bond = 0.9362 E_angle = 1.1101 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.0898 +E_coul = 27009.7808 E_long = -31662.5116 Press = -740.3286 +Volume = 11326.6494 +---------------- Step 940000 ----- CPU = 10304.4682 (sec) ---------------- +TotEng = -3337.2801 KinEng = 646.2990 Temp = 299.4751 +PotEng = -3983.5792 E_bond = 1.5981 E_angle = 1.6247 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.3551 +E_coul = 26895.4717 E_long = -31665.6288 Press = 943.2260 +Volume = 10822.6413 +---------------- Step 945000 ----- CPU = 10374.6474 (sec) ---------------- +TotEng = -3296.6019 KinEng = 653.7001 Temp = 302.9045 +PotEng = -3950.3019 E_bond = 0.6116 E_angle = 2.0789 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.2932 +E_coul = 26957.4862 E_long = -31664.7719 Press = 610.7976 +Volume = 10854.5830 +---------------- Step 950000 ----- CPU = 10442.5794 (sec) ---------------- +TotEng = -3261.1208 KinEng = 618.0470 Temp = 286.3839 +PotEng = -3879.1678 E_bond = 0.8113 E_angle = 0.6634 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.3904 +E_coul = 27100.1736 E_long = -31664.2066 Press = -1063.3434 +Volume = 11215.2781 +---------------- Step 955000 ----- CPU = 10512.4437 (sec) ---------------- +TotEng = -3282.9863 KinEng = 671.5056 Temp = 311.1550 +PotEng = -3954.4919 E_bond = 1.5368 E_angle = 2.5862 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.9191 +E_coul = 27020.0775 E_long = -31665.6116 Press = -820.9323 +Volume = 10864.0711 +---------------- Step 960000 ----- CPU = 10586.0247 (sec) ---------------- +TotEng = -3340.7438 KinEng = 631.3371 Temp = 292.5421 +PotEng = -3972.0809 E_bond = 0.4722 E_angle = 2.8778 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3644 +E_coul = 26953.7722 E_long = -31664.5675 Press = -96.7401 +Volume = 10715.0648 +---------------- Step 965000 ----- CPU = 10637.2010 (sec) ---------------- +TotEng = -3264.3667 KinEng = 650.9972 Temp = 301.6521 +PotEng = -3915.3639 E_bond = 0.1994 E_angle = 0.7385 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 647.0529 +E_coul = 27102.0280 E_long = -31665.3827 Press = -1443.6548 +Volume = 10928.3512 +---------------- Step 970000 ----- CPU = 10689.4082 (sec) ---------------- +TotEng = -3283.1006 KinEng = 642.9409 Temp = 297.9190 +PotEng = -3926.0415 E_bond = 0.7103 E_angle = 1.3598 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.5008 +E_coul = 26999.9795 E_long = -31664.5919 Press = 552.8737 +Volume = 10810.1810 +---------------- Step 975000 ----- CPU = 10740.6866 (sec) ---------------- +TotEng = -3274.0848 KinEng = 658.7489 Temp = 305.2439 +PotEng = -3932.8337 E_bond = 0.9668 E_angle = 1.7328 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.2809 +E_coul = 26925.4995 E_long = -31665.3137 Press = 1206.7568 +Volume = 11079.7951 +---------------- Step 980000 ----- CPU = 10790.9306 (sec) ---------------- +TotEng = -3326.6945 KinEng = 664.3932 Temp = 307.8593 +PotEng = -3991.0877 E_bond = 0.8620 E_angle = 1.3163 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1728 +E_coul = 26912.7531 E_long = -31664.1919 Press = -18.2000 +Volume = 11065.6873 +---------------- Step 985000 ----- CPU = 10845.7231 (sec) ---------------- +TotEng = -3330.5305 KinEng = 666.7944 Temp = 308.9719 +PotEng = -3997.3249 E_bond = 1.1301 E_angle = 0.8610 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.6726 +E_coul = 26863.8192 E_long = -31666.8077 Press = 617.7523 +Volume = 11055.5576 +---------------- Step 990000 ----- CPU = 10900.7965 (sec) ---------------- +TotEng = -3307.6511 KinEng = 611.4331 Temp = 283.3192 +PotEng = -3919.0842 E_bond = 1.4253 E_angle = 1.5687 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.2939 +E_coul = 26992.2074 E_long = -31665.5795 Press = 63.2855 +Volume = 11085.5373 +---------------- Step 995000 ----- CPU = 10956.4268 (sec) ---------------- +TotEng = -3358.9126 KinEng = 628.9095 Temp = 291.4173 +PotEng = -3987.8221 E_bond = 0.1683 E_angle = 1.0427 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.1560 +E_coul = 26896.9981 E_long = -31666.1872 Press = 279.7070 +Volume = 11075.3062 adapt lambda = 0.5 q1 = -0.12 q2 = 0.03 ----------------- Step 1000000 ----- CPU = 5475.0357 (sec) ---------------- -TotEng = -3296.2655 KinEng = 638.8819 Temp = 296.0382 -PotEng = -3935.1473 E_bond = 1.1933 E_angle = 1.1625 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.6961 -E_coul = 27041.9430 E_long = -31696.1423 Press = -132.6999 -Volume = 10887.9241 ----------------- Step 1005000 ----- CPU = 5501.2983 (sec) ---------------- -TotEng = -3274.9529 KinEng = 650.8662 Temp = 301.5913 -PotEng = -3925.8191 E_bond = 0.4248 E_angle = 2.1567 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1438 -E_coul = 27048.2309 E_long = -31695.7752 Press = 0.4108 -Volume = 10802.5240 ----------------- Step 1010000 ----- CPU = 5527.3598 (sec) ---------------- -TotEng = -3304.3721 KinEng = 640.2677 Temp = 296.6803 -PotEng = -3944.6399 E_bond = 0.8315 E_angle = 2.9513 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4652 -E_coul = 27005.7119 E_long = -31695.5997 Press = -64.4707 -Volume = 11196.5312 ----------------- Step 1015000 ----- CPU = 5553.4994 (sec) ---------------- -TotEng = -3377.4192 KinEng = 612.3764 Temp = 283.7563 -PotEng = -3989.7956 E_bond = 0.5105 E_angle = 1.1537 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8854 -E_coul = 26951.8016 E_long = -31696.1468 Press = 177.1126 -Volume = 10736.0232 ----------------- Step 1020000 ----- CPU = 5579.6367 (sec) ---------------- -TotEng = -3261.8392 KinEng = 668.7391 Temp = 309.8731 -PotEng = -3930.5783 E_bond = 1.4779 E_angle = 1.2136 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.4257 -E_coul = 27013.2148 E_long = -31693.9103 Press = -627.7881 -Volume = 11607.3630 ----------------- Step 1025000 ----- CPU = 5606.9681 (sec) ---------------- -TotEng = -3284.1309 KinEng = 647.4651 Temp = 300.0154 -PotEng = -3931.5961 E_bond = 1.3715 E_angle = 1.0437 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.3673 -E_coul = 26995.0999 E_long = -31694.4785 Press = 908.2514 -Volume = 10889.5923 ----------------- Step 1030000 ----- CPU = 5634.9931 (sec) ---------------- -TotEng = -3279.3084 KinEng = 602.8468 Temp = 279.3406 -PotEng = -3882.1552 E_bond = 0.4863 E_angle = 1.0688 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1068 -E_coul = 27060.0066 E_long = -31692.8238 Press = 343.0063 -Volume = 11115.0315 ----------------- Step 1035000 ----- CPU = 5663.4292 (sec) ---------------- -TotEng = -3306.9866 KinEng = 640.1626 Temp = 296.6316 -PotEng = -3947.1492 E_bond = 0.3087 E_angle = 1.0253 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.7787 -E_coul = 27022.1229 E_long = -31695.3848 Press = -531.9147 -Volume = 11070.0815 ----------------- Step 1040000 ----- CPU = 5691.1104 (sec) ---------------- -TotEng = -3377.2811 KinEng = 660.1979 Temp = 305.9153 -PotEng = -4037.4790 E_bond = 0.6357 E_angle = 0.5782 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5235 -E_coul = 26916.6787 E_long = -31697.8950 Press = -501.6576 -Volume = 10802.6632 ----------------- Step 1045000 ----- CPU = 5719.0048 (sec) ---------------- -TotEng = -3261.2247 KinEng = 666.7437 Temp = 308.9485 -PotEng = -3927.9684 E_bond = 0.4041 E_angle = 0.9185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.0300 -E_coul = 27055.3931 E_long = -31693.7141 Press = -265.2374 -Volume = 10985.2320 ----------------- Step 1050000 ----- CPU = 5746.8117 (sec) ---------------- -TotEng = -3263.7081 KinEng = 670.0555 Temp = 310.4830 -PotEng = -3933.7636 E_bond = 0.2667 E_angle = 0.5385 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7412 -E_coul = 27022.2885 E_long = -31696.5984 Press = 499.8930 -Volume = 10946.5772 ----------------- Step 1055000 ----- CPU = 5774.7581 (sec) ---------------- -TotEng = -3307.9931 KinEng = 633.5333 Temp = 293.5598 -PotEng = -3941.5263 E_bond = 1.2018 E_angle = 0.7015 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2093 -E_coul = 26976.3404 E_long = -31693.9793 Press = 1332.9812 -Volume = 10691.2076 ----------------- Step 1060000 ----- CPU = 5802.5355 (sec) ---------------- -TotEng = -3324.0435 KinEng = 631.8216 Temp = 292.7666 -PotEng = -3955.8650 E_bond = 0.7449 E_angle = 0.5605 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.2444 -E_coul = 27013.3714 E_long = -31694.7863 Press = -761.1404 -Volume = 11032.1955 ----------------- Step 1065000 ----- CPU = 5830.6772 (sec) ---------------- -TotEng = -3262.2758 KinEng = 660.6425 Temp = 306.1214 -PotEng = -3922.9183 E_bond = 0.9320 E_angle = 0.8449 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.3094 -E_coul = 27043.3701 E_long = -31696.3746 Press = 477.7757 -Volume = 10658.2586 ----------------- Step 1070000 ----- CPU = 5858.3096 (sec) ---------------- -TotEng = -3294.5752 KinEng = 656.9539 Temp = 304.4122 -PotEng = -3951.5290 E_bond = 0.8073 E_angle = 2.0970 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.3096 -E_coul = 27029.7429 E_long = -31697.4858 Press = -447.8931 -Volume = 10874.2356 ----------------- Step 1075000 ----- CPU = 5886.4859 (sec) ---------------- -TotEng = -3302.9311 KinEng = 655.3783 Temp = 303.6821 -PotEng = -3958.3093 E_bond = 0.7108 E_angle = 1.3775 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9456 -E_coul = 27035.6816 E_long = -31697.0248 Press = -913.1596 -Volume = 11024.0874 ----------------- Step 1080000 ----- CPU = 5914.3516 (sec) ---------------- -TotEng = -3289.9715 KinEng = 651.8641 Temp = 302.0537 -PotEng = -3941.8356 E_bond = 0.7244 E_angle = 1.1635 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.1603 -E_coul = 26971.6823 E_long = -31694.5661 Press = 750.1701 -Volume = 11050.1684 ----------------- Step 1085000 ----- CPU = 5942.4669 (sec) ---------------- -TotEng = -3290.4534 KinEng = 632.1725 Temp = 292.9292 -PotEng = -3922.6259 E_bond = 0.8302 E_angle = 1.8692 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6715 -E_coul = 27047.9429 E_long = -31691.9397 Press = -307.5454 -Volume = 11060.4265 ----------------- Step 1090000 ----- CPU = 5970.4513 (sec) ---------------- -TotEng = -3297.5488 KinEng = 648.1566 Temp = 300.3358 -PotEng = -3945.7054 E_bond = 1.0991 E_angle = 0.3624 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3183 -E_coul = 27006.0864 E_long = -31697.5715 Press = 431.0118 -Volume = 10818.5469 ----------------- Step 1095000 ----- CPU = 5998.9753 (sec) ---------------- -TotEng = -3320.1810 KinEng = 651.6197 Temp = 301.9405 -PotEng = -3971.8008 E_bond = 0.6051 E_angle = 0.6326 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.2304 -E_coul = 26994.8722 E_long = -31696.1411 Press = -657.7104 -Volume = 11126.0712 +---------------- Step 1000000 ----- CPU = 11011.5973 (sec) ---------------- +TotEng = -3249.3715 KinEng = 673.5416 Temp = 312.0984 +PotEng = -3922.9131 E_bond = 0.2865 E_angle = 2.5604 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 663.7729 +E_coul = 27076.9963 E_long = -31666.5292 Press = -1748.2086 +Volume = 11346.3701 +---------------- Step 1005000 ----- CPU = 11063.1888 (sec) ---------------- +TotEng = -3285.6316 KinEng = 645.5202 Temp = 299.1141 +PotEng = -3931.1517 E_bond = 0.9671 E_angle = 0.2544 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.0697 +E_coul = 26916.8619 E_long = -31664.3048 Press = 1197.1626 +Volume = 11111.6392 +---------------- Step 1010000 ----- CPU = 11115.5566 (sec) ---------------- +TotEng = -3316.8760 KinEng = 685.4787 Temp = 317.6297 +PotEng = -4002.3547 E_bond = 0.7499 E_angle = 2.4804 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.8793 +E_coul = 26836.8882 E_long = -31664.3525 Press = 1068.2917 +Volume = 11162.1165 +---------------- Step 1015000 ----- CPU = 11165.4081 (sec) ---------------- +TotEng = -3328.3241 KinEng = 639.9667 Temp = 296.5408 +PotEng = -3968.2909 E_bond = 0.4441 E_angle = 1.5255 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.9381 +E_coul = 26907.2854 E_long = -31664.4840 Press = 590.4589 +Volume = 11028.8069 +---------------- Step 1020000 ----- CPU = 11214.5589 (sec) ---------------- +TotEng = -3288.2008 KinEng = 674.9662 Temp = 312.7585 +PotEng = -3963.1669 E_bond = 0.6989 E_angle = 0.9408 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.6015 +E_coul = 26945.7670 E_long = -31661.1750 Press = -5.1783 +Volume = 10932.4982 +---------------- Step 1025000 ----- CPU = 11270.3394 (sec) ---------------- +TotEng = -3352.1076 KinEng = 625.2373 Temp = 289.7157 +PotEng = -3977.3449 E_bond = 0.6736 E_angle = 2.4546 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3227 +E_coul = 26940.5713 E_long = -31663.3670 Press = -468.6671 +Volume = 11223.0716 +---------------- Step 1030000 ----- CPU = 11325.1601 (sec) ---------------- +TotEng = -3311.9576 KinEng = 669.3700 Temp = 310.1654 +PotEng = -3981.3276 E_bond = 0.6434 E_angle = 2.4411 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.6767 +E_coul = 26910.3717 E_long = -31663.4604 Press = 431.1466 +Volume = 10822.9288 +---------------- Step 1035000 ----- CPU = 11381.0111 (sec) ---------------- +TotEng = -3269.8227 KinEng = 650.4411 Temp = 301.3943 +PotEng = -3920.2638 E_bond = 0.5307 E_angle = 0.9920 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7101 +E_coul = 26995.9658 E_long = -31665.4624 Press = 123.4461 +Volume = 11194.4145 +---------------- Step 1040000 ----- CPU = 11435.2429 (sec) ---------------- +TotEng = -3332.4590 KinEng = 630.5654 Temp = 292.1846 +PotEng = -3963.0244 E_bond = 0.4747 E_angle = 1.3277 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5842 +E_coul = 26944.6726 E_long = -31664.0836 Press = 329.6698 +Volume = 10874.3576 +---------------- Step 1045000 ----- CPU = 11492.0060 (sec) ---------------- +TotEng = -3325.3897 KinEng = 648.3697 Temp = 300.4345 +PotEng = -3973.7594 E_bond = 0.5389 E_angle = 0.5735 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.8304 +E_coul = 26924.6986 E_long = -31663.4008 Press = 485.5078 +Volume = 10860.9692 +---------------- Step 1050000 ----- CPU = 11548.0786 (sec) ---------------- +TotEng = -3315.1890 KinEng = 661.9070 Temp = 306.7073 +PotEng = -3977.0959 E_bond = 0.1604 E_angle = 0.6996 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.4054 +E_coul = 26872.4821 E_long = -31665.8435 Press = 1252.8253 +Volume = 11096.7140 +---------------- Step 1055000 ----- CPU = 11603.2117 (sec) ---------------- +TotEng = -3305.2111 KinEng = 652.4702 Temp = 302.3346 +PotEng = -3957.6813 E_bond = 0.4000 E_angle = 1.3232 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.1551 +E_coul = 26939.4366 E_long = -31664.9963 Press = 727.7647 +Volume = 10929.2182 +---------------- Step 1060000 ----- CPU = 11659.0197 (sec) ---------------- +TotEng = -3333.8170 KinEng = 609.5008 Temp = 282.4239 +PotEng = -3943.3178 E_bond = 0.4620 E_angle = 1.0044 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.9281 +E_coul = 26907.8510 E_long = -31664.5633 Press = 1174.8371 +Volume = 11108.6545 +---------------- Step 1065000 ----- CPU = 11712.8354 (sec) ---------------- +TotEng = -3258.5067 KinEng = 637.5217 Temp = 295.4079 +PotEng = -3896.0284 E_bond = 0.7814 E_angle = 1.8644 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8507 +E_coul = 27016.5841 E_long = -31666.1091 Press = 693.2430 +Volume = 10996.7265 +---------------- Step 1070000 ----- CPU = 11768.0538 (sec) ---------------- +TotEng = -3283.6435 KinEng = 642.6121 Temp = 297.7666 +PotEng = -3926.2556 E_bond = 0.6595 E_angle = 1.4431 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.4677 +E_coul = 27049.3202 E_long = -31664.1461 Press = -840.5038 +Volume = 10847.1859 +---------------- Step 1075000 ----- CPU = 11822.7801 (sec) ---------------- +TotEng = -3317.2159 KinEng = 676.0771 Temp = 313.2733 +PotEng = -3993.2930 E_bond = 1.0984 E_angle = 1.6790 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9786 +E_coul = 26897.8973 E_long = -31664.9462 Press = 597.5868 +Volume = 10902.9971 +---------------- Step 1080000 ----- CPU = 11877.9121 (sec) ---------------- +TotEng = -3304.6829 KinEng = 647.6254 Temp = 300.0896 +PotEng = -3952.3083 E_bond = 0.3339 E_angle = 2.0025 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.9633 +E_coul = 26972.1460 E_long = -31664.7540 Press = 227.4272 +Volume = 10803.2288 +---------------- Step 1085000 ----- CPU = 11934.0399 (sec) ---------------- +TotEng = -3306.4407 KinEng = 621.9441 Temp = 288.1897 +PotEng = -3928.3847 E_bond = 0.9784 E_angle = 1.0330 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.0986 +E_coul = 27006.7749 E_long = -31663.2697 Press = -200.4248 +Volume = 10907.4840 +---------------- Step 1090000 ----- CPU = 11988.5105 (sec) ---------------- +TotEng = -3352.5099 KinEng = 633.3434 Temp = 293.4718 +PotEng = -3985.8532 E_bond = 0.3831 E_angle = 3.1206 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.5835 +E_coul = 26917.8473 E_long = -31664.7878 Press = -36.9325 +Volume = 10931.4712 +---------------- Step 1095000 ----- CPU = 12044.5633 (sec) ---------------- +TotEng = -3317.3873 KinEng = 630.4596 Temp = 292.1355 +PotEng = -3947.8469 E_bond = 1.2398 E_angle = 1.2697 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.8354 +E_coul = 26970.4851 E_long = -31663.6769 Press = -206.2655 +Volume = 11016.5311 adapt lambda = 0.45 q1 = -0.108 q2 = 0.027 ----------------- Step 1100000 ----- CPU = 6026.9369 (sec) ---------------- -TotEng = -3343.0100 KinEng = 612.9768 Temp = 284.0346 -PotEng = -3955.9868 E_bond = 0.3760 E_angle = 2.5662 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.6723 -E_coul = 27022.3124 E_long = -31694.9137 Press = -764.2618 -Volume = 11200.4136 ----------------- Step 1105000 ----- CPU = 6052.8205 (sec) ---------------- -TotEng = -3349.6626 KinEng = 629.0016 Temp = 291.4600 -PotEng = -3978.6643 E_bond = 0.9333 E_angle = 2.6912 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.7758 -E_coul = 26973.6123 E_long = -31694.6768 Press = -501.6489 -Volume = 10936.6270 ----------------- Step 1110000 ----- CPU = 6078.6139 (sec) ---------------- -TotEng = -3292.2912 KinEng = 634.4623 Temp = 293.9902 -PotEng = -3926.7535 E_bond = 1.7831 E_angle = 1.4894 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.0458 -E_coul = 27067.2840 E_long = -31691.3558 Press = -964.4117 -Volume = 11112.4021 ----------------- Step 1115000 ----- CPU = 6105.0843 (sec) ---------------- -TotEng = -3241.8365 KinEng = 666.9189 Temp = 309.0296 -PotEng = -3908.7554 E_bond = 1.0831 E_angle = 1.9588 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.1232 -E_coul = 27044.1006 E_long = -31696.0211 Press = 437.7309 -Volume = 10988.0254 ----------------- Step 1120000 ----- CPU = 6130.9779 (sec) ---------------- -TotEng = -3289.5660 KinEng = 668.1512 Temp = 309.6007 -PotEng = -3957.7172 E_bond = 1.4795 E_angle = 1.0472 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.0776 -E_coul = 26962.0610 E_long = -31693.3824 Press = 648.6388 -Volume = 10877.4603 ----------------- Step 1125000 ----- CPU = 6159.2767 (sec) ---------------- -TotEng = -3283.6127 KinEng = 663.3633 Temp = 307.3821 -PotEng = -3946.9760 E_bond = 0.8431 E_angle = 1.9178 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.2196 -E_coul = 27015.2721 E_long = -31695.2287 Press = -262.9660 -Volume = 11063.7889 ----------------- Step 1130000 ----- CPU = 6187.1317 (sec) ---------------- -TotEng = -3241.0721 KinEng = 659.8300 Temp = 305.7449 -PotEng = -3900.9021 E_bond = 1.5027 E_angle = 1.3677 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.8407 -E_coul = 27051.9313 E_long = -31693.5445 Press = 248.0902 -Volume = 11012.5468 ----------------- Step 1135000 ----- CPU = 6214.9906 (sec) ---------------- -TotEng = -3375.7369 KinEng = 617.5565 Temp = 286.1566 -PotEng = -3993.2933 E_bond = 1.5135 E_angle = 0.9208 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.6894 -E_coul = 26913.0916 E_long = -31697.5087 Press = 867.3764 -Volume = 10642.2709 ----------------- Step 1140000 ----- CPU = 6243.1339 (sec) ---------------- -TotEng = -3376.0502 KinEng = 627.3341 Temp = 290.6873 -PotEng = -4003.3843 E_bond = 0.6092 E_angle = 1.4592 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0354 -E_coul = 26952.6050 E_long = -31696.0932 Press = -319.0859 -Volume = 10859.0237 ----------------- Step 1145000 ----- CPU = 6270.3575 (sec) ---------------- -TotEng = -3304.6743 KinEng = 641.8643 Temp = 297.4201 -PotEng = -3946.5386 E_bond = 0.6666 E_angle = 0.4645 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.4155 -E_coul = 26983.1563 E_long = -31692.2415 Press = 598.2008 -Volume = 10917.8041 ----------------- Step 1150000 ----- CPU = 6298.0812 (sec) ---------------- -TotEng = -3297.5103 KinEng = 632.3970 Temp = 293.0332 -PotEng = -3929.9072 E_bond = 1.8131 E_angle = 1.0486 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0442 -E_coul = 27010.8459 E_long = -31694.6590 Press = 256.3287 -Volume = 11027.2262 ----------------- Step 1155000 ----- CPU = 6326.0671 (sec) ---------------- -TotEng = -3315.3667 KinEng = 628.3157 Temp = 291.1421 -PotEng = -3943.6824 E_bond = 1.3123 E_angle = 1.7312 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3185 -E_coul = 26991.3847 E_long = -31693.4292 Press = 448.3079 -Volume = 10915.4752 ----------------- Step 1160000 ----- CPU = 6353.2267 (sec) ---------------- -TotEng = -3300.5873 KinEng = 650.4501 Temp = 301.3985 -PotEng = -3951.0374 E_bond = 0.6260 E_angle = 1.3427 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1325 -E_coul = 26984.0583 E_long = -31696.1970 Press = 190.8053 -Volume = 10987.6334 ----------------- Step 1165000 ----- CPU = 6380.5794 (sec) ---------------- -TotEng = -3273.5977 KinEng = 644.6462 Temp = 298.7092 -PotEng = -3918.2439 E_bond = 0.6685 E_angle = 1.0933 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3362 -E_coul = 27031.5415 E_long = -31693.8833 Press = -345.1881 -Volume = 11187.9818 ----------------- Step 1170000 ----- CPU = 6407.7613 (sec) ---------------- -TotEng = -3308.3642 KinEng = 625.0951 Temp = 289.6498 -PotEng = -3933.4593 E_bond = 1.0713 E_angle = 1.1871 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.4167 -E_coul = 26970.4844 E_long = -31691.6188 Press = 706.7337 -Volume = 11261.9859 ----------------- Step 1175000 ----- CPU = 6435.3098 (sec) ---------------- -TotEng = -3302.6498 KinEng = 632.9887 Temp = 293.3074 -PotEng = -3935.6385 E_bond = 1.1297 E_angle = 1.4175 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.3090 -E_coul = 27062.0354 E_long = -31697.5301 Press = -1230.2302 -Volume = 11363.0202 ----------------- Step 1180000 ----- CPU = 6463.0777 (sec) ---------------- -TotEng = -3308.7158 KinEng = 620.1626 Temp = 287.3642 -PotEng = -3928.8784 E_bond = 0.9493 E_angle = 0.6295 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0858 -E_coul = 27019.3739 E_long = -31696.9169 Press = 95.1147 -Volume = 10949.6017 ----------------- Step 1185000 ----- CPU = 6490.5265 (sec) ---------------- -TotEng = -3352.2289 KinEng = 616.6951 Temp = 285.7575 -PotEng = -3968.9240 E_bond = 0.5251 E_angle = 1.0609 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2099 -E_coul = 26974.8810 E_long = -31695.6009 Press = -23.4530 -Volume = 11088.3933 ----------------- Step 1190000 ----- CPU = 6518.3518 (sec) ---------------- -TotEng = -3339.9325 KinEng = 654.4149 Temp = 303.2357 -PotEng = -3994.3473 E_bond = 1.0102 E_angle = 0.9210 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4230 -E_coul = 26967.0692 E_long = -31694.7708 Press = -807.0512 -Volume = 11022.0607 ----------------- Step 1195000 ----- CPU = 6546.8653 (sec) ---------------- -TotEng = -3337.9707 KinEng = 616.0344 Temp = 285.4513 -PotEng = -3954.0051 E_bond = 1.4417 E_angle = 1.7868 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.1733 -E_coul = 27026.4716 E_long = -31695.8785 Press = -1032.0712 -Volume = 11187.4679 +---------------- Step 1100000 ----- CPU = 12100.9998 (sec) ---------------- +TotEng = -3276.1436 KinEng = 673.2826 Temp = 311.9784 +PotEng = -3949.4263 E_bond = 0.8810 E_angle = 0.7578 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.7699 +E_coul = 27009.9884 E_long = -31665.8233 Press = -1149.3154 +Volume = 11326.9701 +---------------- Step 1105000 ----- CPU = 12154.0515 (sec) ---------------- +TotEng = -3366.1812 KinEng = 610.4045 Temp = 282.8426 +PotEng = -3976.5857 E_bond = 0.5441 E_angle = 2.2203 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.2797 +E_coul = 26964.1007 E_long = -31665.7306 Press = -1060.2876 +Volume = 11076.7275 +---------------- Step 1110000 ----- CPU = 12204.2820 (sec) ---------------- +TotEng = -3316.9948 KinEng = 671.6538 Temp = 311.2237 +PotEng = -3988.6487 E_bond = 0.5790 E_angle = 1.4657 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.4047 +E_coul = 26851.9631 E_long = -31666.0612 Press = 1273.8271 +Volume = 10933.8288 +---------------- Step 1115000 ----- CPU = 12255.2200 (sec) ---------------- +TotEng = -3281.8360 KinEng = 667.1677 Temp = 309.1449 +PotEng = -3949.0036 E_bond = 0.7047 E_angle = 1.7214 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.5957 +E_coul = 27020.5454 E_long = -31665.5708 Press = -836.2509 +Volume = 10940.4969 +---------------- Step 1120000 ----- CPU = 12306.5549 (sec) ---------------- +TotEng = -3239.4353 KinEng = 688.7849 Temp = 319.1617 +PotEng = -3928.2202 E_bond = 0.4390 E_angle = 2.7589 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5946 +E_coul = 27041.5560 E_long = -31664.5687 Press = -850.1491 +Volume = 11115.4660 +---------------- Step 1125000 ----- CPU = 12361.5672 (sec) ---------------- +TotEng = -3308.9917 KinEng = 646.2402 Temp = 299.4478 +PotEng = -3955.2319 E_bond = 0.9758 E_angle = 2.2347 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.8308 +E_coul = 26936.7944 E_long = -31665.0676 Press = 498.9926 +Volume = 11013.3418 +---------------- Step 1130000 ----- CPU = 12416.1919 (sec) ---------------- +TotEng = -3269.5937 KinEng = 672.9609 Temp = 311.8293 +PotEng = -3942.5545 E_bond = 0.7888 E_angle = 1.2861 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.3387 +E_coul = 26978.5305 E_long = -31664.4985 Press = 255.9463 +Volume = 10903.7730 +---------------- Step 1135000 ----- CPU = 12470.8373 (sec) ---------------- +TotEng = -3296.8318 KinEng = 643.4640 Temp = 298.1614 +PotEng = -3940.2958 E_bond = 0.6964 E_angle = 2.4700 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.4407 +E_coul = 27014.1533 E_long = -31666.0562 Press = -888.4724 +Volume = 11123.8611 +---------------- Step 1140000 ----- CPU = 12525.1141 (sec) ---------------- +TotEng = -3292.0850 KinEng = 666.0457 Temp = 308.6251 +PotEng = -3958.1307 E_bond = 0.7302 E_angle = 1.9448 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.2660 +E_coul = 26923.2989 E_long = -31665.3706 Press = 631.8580 +Volume = 11067.2610 +---------------- Step 1145000 ----- CPU = 12580.8015 (sec) ---------------- +TotEng = -3298.2121 KinEng = 636.2467 Temp = 294.8171 +PotEng = -3934.4589 E_bond = 1.2030 E_angle = 1.1658 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.5912 +E_coul = 27001.7286 E_long = -31666.1474 Press = -150.9525 +Volume = 11056.7040 +---------------- Step 1150000 ----- CPU = 12634.9695 (sec) ---------------- +TotEng = -3306.8099 KinEng = 639.1609 Temp = 296.1675 +PotEng = -3945.9709 E_bond = 0.9503 E_angle = 1.7458 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4883 +E_coul = 26976.5785 E_long = -31666.7338 Press = 75.0324 +Volume = 10989.8439 +---------------- Step 1155000 ----- CPU = 12690.5270 (sec) ---------------- +TotEng = -3321.5562 KinEng = 652.6930 Temp = 302.4378 +PotEng = -3974.2492 E_bond = 0.2294 E_angle = 1.6867 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 822.7962 +E_coul = 26865.1001 E_long = -31664.0616 Press = 1644.7966 +Volume = 10834.1340 +---------------- Step 1160000 ----- CPU = 12746.5672 (sec) ---------------- +TotEng = -3327.8587 KinEng = 627.6662 Temp = 290.8411 +PotEng = -3955.5249 E_bond = 0.8713 E_angle = 1.4027 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.1656 +E_coul = 26968.7725 E_long = -31664.7369 Press = -340.6814 +Volume = 11184.5222 +---------------- Step 1165000 ----- CPU = 12801.7668 (sec) ---------------- +TotEng = -3297.0193 KinEng = 665.3282 Temp = 308.2926 +PotEng = -3962.3475 E_bond = 0.4746 E_angle = 1.9210 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.2461 +E_coul = 26996.8346 E_long = -31665.8238 Press = -434.2216 +Volume = 10811.6269 +---------------- Step 1170000 ----- CPU = 12858.1288 (sec) ---------------- +TotEng = -3289.2071 KinEng = 645.1497 Temp = 298.9425 +PotEng = -3934.3569 E_bond = 0.9736 E_angle = 1.6426 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.1328 +E_coul = 27021.1445 E_long = -31661.2504 Press = -855.5074 +Volume = 11061.0402 +---------------- Step 1175000 ----- CPU = 12913.7394 (sec) ---------------- +TotEng = -3302.3715 KinEng = 631.3422 Temp = 292.5445 +PotEng = -3933.7137 E_bond = 0.3814 E_angle = 3.0523 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3586 +E_coul = 27019.9245 E_long = -31666.4305 Press = -546.2675 +Volume = 10947.2537 +---------------- Step 1180000 ----- CPU = 12968.3645 (sec) ---------------- +TotEng = -3274.1990 KinEng = 661.7559 Temp = 306.6373 +PotEng = -3935.9549 E_bond = 0.5817 E_angle = 0.9059 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.8906 +E_coul = 27049.8651 E_long = -31665.1981 Press = -990.0578 +Volume = 10856.2007 +---------------- Step 1185000 ----- CPU = 13024.0013 (sec) ---------------- +TotEng = -3278.5213 KinEng = 641.3178 Temp = 297.1669 +PotEng = -3919.8391 E_bond = 0.9281 E_angle = 2.3474 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4814 +E_coul = 27035.2778 E_long = -31664.8738 Press = -396.9961 +Volume = 10990.8550 +---------------- Step 1190000 ----- CPU = 13079.8904 (sec) ---------------- +TotEng = -3249.8149 KinEng = 666.4513 Temp = 308.8130 +PotEng = -3916.2662 E_bond = 1.0147 E_angle = 2.4374 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.4635 +E_coul = 27012.6661 E_long = -31665.8478 Press = -98.1065 +Volume = 11027.0569 +---------------- Step 1195000 ----- CPU = 13136.0484 (sec) ---------------- +TotEng = -3242.8523 KinEng = 640.4073 Temp = 296.7450 +PotEng = -3883.2596 E_bond = 0.2552 E_angle = 1.7931 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.3324 +E_coul = 27103.3857 E_long = -31666.0261 Press = -1082.7015 +Volume = 11157.8401 adapt lambda = 0.4 q1 = -0.096 q2 = 0.024 ----------------- Step 1200000 ----- CPU = 6574.3225 (sec) ---------------- -TotEng = -3295.5942 KinEng = 647.9350 Temp = 300.2331 -PotEng = -3943.5292 E_bond = 0.9713 E_angle = 1.9338 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0100 -E_coul = 27003.6963 E_long = -31695.1407 Press = -214.3906 -Volume = 11054.8027 ----------------- Step 1205000 ----- CPU = 6600.2316 (sec) ---------------- -TotEng = -3324.1367 KinEng = 641.7418 Temp = 297.3634 -PotEng = -3965.8784 E_bond = 1.6221 E_angle = 1.3727 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.7596 -E_coul = 27004.7309 E_long = -31693.3638 Press = -712.9115 -Volume = 10914.0572 ----------------- Step 1210000 ----- CPU = 6626.1756 (sec) ---------------- -TotEng = -3312.5056 KinEng = 612.7555 Temp = 283.9320 -PotEng = -3925.2612 E_bond = 0.6794 E_angle = 3.0039 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.4074 -E_coul = 26993.2093 E_long = -31692.5612 Press = 374.9037 -Volume = 11082.4131 ----------------- Step 1215000 ----- CPU = 6652.3257 (sec) ---------------- -TotEng = -3340.3554 KinEng = 632.4787 Temp = 293.0711 -PotEng = -3972.8341 E_bond = 1.1370 E_angle = 0.9645 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4382 -E_coul = 26961.2427 E_long = -31692.6166 Press = -30.0350 -Volume = 10941.0708 ----------------- Step 1220000 ----- CPU = 6677.9913 (sec) ---------------- -TotEng = -3270.9061 KinEng = 653.6911 Temp = 302.9003 -PotEng = -3924.5972 E_bond = 1.6036 E_angle = 0.9444 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.9982 -E_coul = 27053.1843 E_long = -31696.3277 Press = -66.0629 -Volume = 10819.1004 ----------------- Step 1225000 ----- CPU = 6705.6940 (sec) ---------------- -TotEng = -3284.9256 KinEng = 691.4105 Temp = 320.3783 -PotEng = -3976.3360 E_bond = 2.4525 E_angle = 0.9617 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.1953 -E_coul = 27003.5796 E_long = -31694.5252 Press = -727.4574 -Volume = 11118.5882 ----------------- Step 1230000 ----- CPU = 6733.7358 (sec) ---------------- -TotEng = -3278.9850 KinEng = 653.7960 Temp = 302.9489 -PotEng = -3932.7810 E_bond = 1.0215 E_angle = 2.4012 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.7405 -E_coul = 27019.7768 E_long = -31693.7209 Press = 176.4167 -Volume = 10917.8999 ----------------- Step 1235000 ----- CPU = 6762.0534 (sec) ---------------- -TotEng = -3419.9559 KinEng = 605.2446 Temp = 280.4517 -PotEng = -4025.2005 E_bond = 1.4280 E_angle = 1.1325 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.9889 -E_coul = 26870.8987 E_long = -31697.6487 Press = 345.9186 -Volume = 10996.7947 ----------------- Step 1240000 ----- CPU = 6789.4510 (sec) ---------------- -TotEng = -3280.6917 KinEng = 643.6406 Temp = 298.2432 -PotEng = -3924.3322 E_bond = 0.4170 E_angle = 1.8755 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.8067 -E_coul = 27068.7886 E_long = -31693.2200 Press = -943.4803 -Volume = 11242.8171 ----------------- Step 1245000 ----- CPU = 6817.2414 (sec) ---------------- -TotEng = -3293.7874 KinEng = 656.4953 Temp = 304.1997 -PotEng = -3950.2826 E_bond = 1.6825 E_angle = 1.5404 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.9164 -E_coul = 27021.4165 E_long = -31692.8384 Press = -698.6331 -Volume = 11030.9131 ----------------- Step 1250000 ----- CPU = 6845.1956 (sec) ---------------- -TotEng = -3355.5233 KinEng = 597.8811 Temp = 277.0397 -PotEng = -3953.4044 E_bond = 1.6089 E_angle = 0.7247 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9944 -E_coul = 27015.3194 E_long = -31693.0518 Press = -843.6322 -Volume = 10999.6028 ----------------- Step 1255000 ----- CPU = 6872.9226 (sec) ---------------- -TotEng = -3260.4025 KinEng = 664.1319 Temp = 307.7382 -PotEng = -3924.5344 E_bond = 0.7485 E_angle = 0.9805 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.0592 -E_coul = 27088.8463 E_long = -31695.1689 Press = -1210.8557 -Volume = 11237.3299 ----------------- Step 1260000 ----- CPU = 6900.7106 (sec) ---------------- -TotEng = -3313.7507 KinEng = 627.7086 Temp = 290.8608 -PotEng = -3941.4593 E_bond = 0.4546 E_angle = 1.8562 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5744 -E_coul = 26976.6190 E_long = -31693.9634 Press = 521.1832 -Volume = 11088.3510 ----------------- Step 1265000 ----- CPU = 6927.5873 (sec) ---------------- -TotEng = -3295.0011 KinEng = 621.7572 Temp = 288.1031 -PotEng = -3916.7583 E_bond = 1.2761 E_angle = 0.8649 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4281 -E_coul = 27032.1338 E_long = -31693.4612 Press = 290.0465 -Volume = 10853.5576 ----------------- Step 1270000 ----- CPU = 6955.6294 (sec) ---------------- -TotEng = -3303.3014 KinEng = 640.3845 Temp = 296.7344 -PotEng = -3943.6858 E_bond = 2.0167 E_angle = 1.7360 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.9548 -E_coul = 26986.6642 E_long = -31695.0575 Press = 52.5030 -Volume = 11128.4356 ----------------- Step 1275000 ----- CPU = 6982.9657 (sec) ---------------- -TotEng = -3353.2641 KinEng = 655.0301 Temp = 303.5208 -PotEng = -4008.2942 E_bond = 0.9021 E_angle = 1.3954 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8469 -E_coul = 26939.8834 E_long = -31694.3220 Press = -406.1904 -Volume = 11029.2542 ----------------- Step 1280000 ----- CPU = 7010.7974 (sec) ---------------- -TotEng = -3246.9852 KinEng = 683.9952 Temp = 316.9423 -PotEng = -3930.9804 E_bond = 0.8851 E_angle = 1.5426 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.1175 -E_coul = 27053.8645 E_long = -31696.3901 Press = -543.4241 -Volume = 11068.4996 ----------------- Step 1285000 ----- CPU = 7038.5295 (sec) ---------------- -TotEng = -3303.5263 KinEng = 629.6011 Temp = 291.7377 -PotEng = -3933.1274 E_bond = 0.4340 E_angle = 1.2733 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3393 -E_coul = 27009.0863 E_long = -31695.2602 Press = -30.5789 -Volume = 10997.6611 ----------------- Step 1290000 ----- CPU = 7066.3579 (sec) ---------------- -TotEng = -3264.9354 KinEng = 661.2412 Temp = 306.3988 -PotEng = -3926.1766 E_bond = 1.5981 E_angle = 0.6203 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.1011 -E_coul = 27053.9228 E_long = -31694.4189 Press = -274.3003 -Volume = 11026.1400 ----------------- Step 1295000 ----- CPU = 7094.2387 (sec) ---------------- -TotEng = -3322.5074 KinEng = 649.9036 Temp = 301.1453 -PotEng = -3972.4109 E_bond = 1.7822 E_angle = 0.8483 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.6467 -E_coul = 26995.3411 E_long = -31694.0293 Press = -195.1350 -Volume = 10796.9469 +---------------- Step 1200000 ----- CPU = 13191.3290 (sec) ---------------- +TotEng = -3282.3154 KinEng = 632.8612 Temp = 293.2484 +PotEng = -3915.1766 E_bond = 1.6078 E_angle = 0.3584 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.7446 +E_coul = 27014.3424 E_long = -31665.2298 Press = 533.0505 +Volume = 10973.3238 +---------------- Step 1205000 ----- CPU = 13243.3579 (sec) ---------------- +TotEng = -3306.5286 KinEng = 643.2095 Temp = 298.0435 +PotEng = -3949.7381 E_bond = 1.2983 E_angle = 2.2954 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.5044 +E_coul = 26942.0036 E_long = -31666.8398 Press = 493.9247 +Volume = 11018.9896 +---------------- Step 1210000 ----- CPU = 13295.7032 (sec) ---------------- +TotEng = -3333.8661 KinEng = 620.3756 Temp = 287.4629 +PotEng = -3954.2417 E_bond = 1.1055 E_angle = 0.9328 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.6836 +E_coul = 26957.3938 E_long = -31663.3574 Press = -135.3473 +Volume = 11200.3452 +---------------- Step 1215000 ----- CPU = 13348.3401 (sec) ---------------- +TotEng = -3255.1307 KinEng = 673.7292 Temp = 312.1854 +PotEng = -3928.8599 E_bond = 0.8951 E_angle = 4.2305 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9800 +E_coul = 26961.0150 E_long = -31665.9806 Press = 392.2676 +Volume = 11212.3163 +---------------- Step 1220000 ----- CPU = 13400.5710 (sec) ---------------- +TotEng = -3363.2158 KinEng = 628.5324 Temp = 291.2425 +PotEng = -3991.7482 E_bond = 0.2864 E_angle = 3.3408 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3295 +E_coul = 26887.4179 E_long = -31665.1227 Press = 420.3825 +Volume = 10990.2834 +---------------- Step 1225000 ----- CPU = 13455.9817 (sec) ---------------- +TotEng = -3284.7198 KinEng = 615.2086 Temp = 285.0687 +PotEng = -3899.9284 E_bond = 0.2824 E_angle = 3.0657 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0760 +E_coul = 27024.2172 E_long = -31662.5697 Press = -168.3705 +Volume = 11277.6077 +---------------- Step 1230000 ----- CPU = 13512.4138 (sec) ---------------- +TotEng = -3377.4065 KinEng = 631.3073 Temp = 292.5283 +PotEng = -4008.7138 E_bond = 0.7773 E_angle = 3.7804 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.9339 +E_coul = 26852.4191 E_long = -31667.6245 Press = 528.8147 +Volume = 11006.6181 +---------------- Step 1235000 ----- CPU = 13568.2583 (sec) ---------------- +TotEng = -3240.4912 KinEng = 661.9464 Temp = 306.7255 +PotEng = -3902.4376 E_bond = 0.6654 E_angle = 3.4640 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.1333 +E_coul = 27091.5748 E_long = -31663.2751 Press = -1511.3497 +Volume = 11066.4057 +---------------- Step 1240000 ----- CPU = 13623.5698 (sec) ---------------- +TotEng = -3317.1426 KinEng = 640.5080 Temp = 296.7917 +PotEng = -3957.6507 E_bond = 0.2595 E_angle = 1.1692 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.4353 +E_coul = 27013.4968 E_long = -31663.0115 Press = -1377.1289 +Volume = 11253.3538 +---------------- Step 1245000 ----- CPU = 13678.7393 (sec) ---------------- +TotEng = -3326.6389 KinEng = 648.5490 Temp = 300.5176 +PotEng = -3975.1879 E_bond = 0.9462 E_angle = 1.9610 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3753 +E_coul = 26939.4358 E_long = -31666.9061 Press = -189.9911 +Volume = 11075.7029 +---------------- Step 1250000 ----- CPU = 13734.3733 (sec) ---------------- +TotEng = -3262.0719 KinEng = 663.7946 Temp = 307.5819 +PotEng = -3925.8664 E_bond = 0.2325 E_angle = 3.1989 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.4505 +E_coul = 27016.7013 E_long = -31664.4496 Press = -555.6975 +Volume = 11242.6506 +---------------- Step 1255000 ----- CPU = 13789.6414 (sec) ---------------- +TotEng = -3254.8341 KinEng = 687.1924 Temp = 318.4237 +PotEng = -3942.0265 E_bond = 1.1254 E_angle = 0.9336 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.4972 +E_coul = 27022.9179 E_long = -31661.5005 Press = -741.1972 +Volume = 11064.8749 +---------------- Step 1260000 ----- CPU = 13844.8378 (sec) ---------------- +TotEng = -3302.3772 KinEng = 659.8737 Temp = 305.7651 +PotEng = -3962.2509 E_bond = 1.6607 E_angle = 2.0593 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.8762 +E_coul = 26909.6558 E_long = -31665.5029 Press = 827.5292 +Volume = 10776.2918 +---------------- Step 1265000 ----- CPU = 13901.7663 (sec) ---------------- +TotEng = -3230.7398 KinEng = 658.5268 Temp = 305.1410 +PotEng = -3889.2666 E_bond = 0.1796 E_angle = 2.4077 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0981 +E_coul = 27039.7428 E_long = -31661.6948 Press = 345.7429 +Volume = 10966.3244 +---------------- Step 1270000 ----- CPU = 13956.1641 (sec) ---------------- +TotEng = -3320.7196 KinEng = 632.8561 Temp = 293.2460 +PotEng = -3953.5757 E_bond = 0.3570 E_angle = 2.8327 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.2737 +E_coul = 26969.8530 E_long = -31662.8921 Press = -268.6986 +Volume = 11048.3759 +---------------- Step 1275000 ----- CPU = 14013.3162 (sec) ---------------- +TotEng = -3343.7288 KinEng = 666.0714 Temp = 308.6370 +PotEng = -4009.8003 E_bond = 0.8746 E_angle = 1.8291 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3609 +E_coul = 26886.4301 E_long = -31665.2949 Press = 43.7491 +Volume = 10905.6884 +---------------- Step 1280000 ----- CPU = 14069.4623 (sec) ---------------- +TotEng = -3318.9914 KinEng = 682.3685 Temp = 316.1885 +PotEng = -4001.3600 E_bond = 1.4632 E_angle = 1.0074 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9092 +E_coul = 26890.0950 E_long = -31664.8348 Press = 487.3443 +Volume = 10880.5059 +---------------- Step 1285000 ----- CPU = 14124.8548 (sec) ---------------- +TotEng = -3350.7267 KinEng = 622.1146 Temp = 288.2687 +PotEng = -3972.8413 E_bond = 0.5713 E_angle = 2.2137 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.7749 +E_coul = 26953.2952 E_long = -31662.6963 Press = -572.1852 +Volume = 11015.5118 +---------------- Step 1290000 ----- CPU = 14180.0270 (sec) ---------------- +TotEng = -3322.2728 KinEng = 617.1894 Temp = 285.9866 +PotEng = -3939.4622 E_bond = 0.6931 E_angle = 2.4818 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.4493 +E_coul = 26947.6534 E_long = -31664.7398 Press = 649.1396 +Volume = 10967.8942 +---------------- Step 1295000 ----- CPU = 14236.1792 (sec) ---------------- +TotEng = -3303.3403 KinEng = 648.3036 Temp = 300.4039 +PotEng = -3951.6439 E_bond = 1.1892 E_angle = 2.8779 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7265 +E_coul = 26977.6704 E_long = -31666.1078 Press = -154.1517 +Volume = 11140.9589 adapt lambda = 0.35 q1 = -0.084 q2 = 0.021 ----------------- Step 1300000 ----- CPU = 7122.2193 (sec) ---------------- -TotEng = -3274.9630 KinEng = 621.2636 Temp = 287.8744 -PotEng = -3896.2266 E_bond = 1.5342 E_angle = 1.2535 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6945 -E_coul = 27029.2485 E_long = -31695.9573 Press = 1227.7737 -Volume = 10799.7557 ----------------- Step 1305000 ----- CPU = 7148.7658 (sec) ---------------- -TotEng = -3268.4980 KinEng = 672.2952 Temp = 311.5209 -PotEng = -3940.7932 E_bond = 1.4408 E_angle = 0.5905 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3806 -E_coul = 27015.8279 E_long = -31694.0330 Press = -178.5521 -Volume = 10960.2594 ----------------- Step 1310000 ----- CPU = 7174.7211 (sec) ---------------- -TotEng = -3328.2740 KinEng = 619.5751 Temp = 287.0920 -PotEng = -3947.8491 E_bond = 0.9542 E_angle = 0.8871 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 833.9312 -E_coul = 26910.4210 E_long = -31694.0425 Press = 1326.5599 -Volume = 11177.1719 ----------------- Step 1315000 ----- CPU = 7200.8590 (sec) ---------------- -TotEng = -3247.7815 KinEng = 667.8363 Temp = 309.4547 -PotEng = -3915.6177 E_bond = 1.8061 E_angle = 1.4636 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0878 -E_coul = 27036.6809 E_long = -31690.6561 Press = 117.3163 -Volume = 11093.4622 ----------------- Step 1320000 ----- CPU = 7226.5615 (sec) ---------------- -TotEng = -3304.6089 KinEng = 649.6170 Temp = 301.0125 -PotEng = -3954.2258 E_bond = 0.7435 E_angle = 1.5309 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.6273 -E_coul = 26987.4053 E_long = -31693.5328 Press = 457.7895 -Volume = 10825.4905 ----------------- Step 1325000 ----- CPU = 7254.6755 (sec) ---------------- -TotEng = -3270.5683 KinEng = 668.3207 Temp = 309.6792 -PotEng = -3938.8890 E_bond = 1.1369 E_angle = 1.0195 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.7326 -E_coul = 26975.2692 E_long = -31695.0474 Press = 334.1459 -Volume = 11107.9763 ----------------- Step 1330000 ----- CPU = 7281.7013 (sec) ---------------- -TotEng = -3310.4611 KinEng = 669.0881 Temp = 310.0348 -PotEng = -3979.5491 E_bond = 1.9371 E_angle = 0.7656 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.9832 -E_coul = 26906.9857 E_long = -31696.2208 Press = 1098.5915 -Volume = 10844.1859 ----------------- Step 1335000 ----- CPU = 7309.3226 (sec) ---------------- -TotEng = -3312.9310 KinEng = 656.9158 Temp = 304.3945 -PotEng = -3969.8468 E_bond = 1.5136 E_angle = 1.4045 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.2314 -E_coul = 26971.8749 E_long = -31695.8712 Press = -19.2273 -Volume = 10911.7585 ----------------- Step 1340000 ----- CPU = 7337.2402 (sec) ---------------- -TotEng = -3203.9697 KinEng = 691.9806 Temp = 320.6425 -PotEng = -3895.9503 E_bond = 0.6994 E_angle = 1.0775 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.0551 -E_coul = 27092.5336 E_long = -31695.3160 Press = 8.2418 -Volume = 10911.4785 ----------------- Step 1345000 ----- CPU = 7365.4170 (sec) ---------------- -TotEng = -3318.6890 KinEng = 643.2757 Temp = 298.0741 -PotEng = -3961.9647 E_bond = 1.0929 E_angle = 1.7694 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.6037 -E_coul = 27025.9322 E_long = -31693.3628 Press = -767.5962 -Volume = 10922.8497 ----------------- Step 1350000 ----- CPU = 7393.2434 (sec) ---------------- -TotEng = -3319.1686 KinEng = 641.5486 Temp = 297.2738 -PotEng = -3960.7172 E_bond = 1.9280 E_angle = 0.5485 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.7153 -E_coul = 26937.5557 E_long = -31692.4646 Press = 534.8949 -Volume = 11249.9261 ----------------- Step 1355000 ----- CPU = 7420.9652 (sec) ---------------- -TotEng = -3326.8623 KinEng = 643.9839 Temp = 298.4023 -PotEng = -3970.8462 E_bond = 0.9183 E_angle = 1.2364 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.7897 -E_coul = 26934.1639 E_long = -31694.9545 Press = 1295.7170 -Volume = 10685.6504 ----------------- Step 1360000 ----- CPU = 7448.7954 (sec) ---------------- -TotEng = -3253.7441 KinEng = 661.7183 Temp = 306.6199 -PotEng = -3915.4624 E_bond = 0.4821 E_angle = 2.7372 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.5525 -E_coul = 27070.8839 E_long = -31694.1181 Press = -253.2631 -Volume = 10829.6387 ----------------- Step 1365000 ----- CPU = 7476.4466 (sec) ---------------- -TotEng = -3352.1309 KinEng = 631.8040 Temp = 292.7585 -PotEng = -3983.9348 E_bond = 0.6810 E_angle = 0.7494 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.1812 -E_coul = 26982.7851 E_long = -31692.3315 Press = -406.1924 -Volume = 10782.7350 ----------------- Step 1370000 ----- CPU = 7504.5331 (sec) ---------------- -TotEng = -3348.7437 KinEng = 637.0426 Temp = 295.1859 -PotEng = -3985.7863 E_bond = 1.8737 E_angle = 0.8366 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.9252 -E_coul = 26948.4174 E_long = -31693.8393 Press = -166.6027 -Volume = 11054.0288 ----------------- Step 1375000 ----- CPU = 7532.4040 (sec) ---------------- -TotEng = -3263.4059 KinEng = 678.7617 Temp = 314.5172 -PotEng = -3942.1676 E_bond = 0.2911 E_angle = 1.8886 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7966 -E_coul = 26999.9353 E_long = -31693.0792 Press = 124.3903 -Volume = 11087.9299 ----------------- Step 1380000 ----- CPU = 7559.5776 (sec) ---------------- -TotEng = -3283.5066 KinEng = 657.7417 Temp = 304.7772 -PotEng = -3941.2484 E_bond = 0.9340 E_angle = 0.6743 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.5632 -E_coul = 26997.2635 E_long = -31695.6834 Press = -96.5252 -Volume = 11157.4291 ----------------- Step 1385000 ----- CPU = 7587.3319 (sec) ---------------- -TotEng = -3266.3039 KinEng = 659.4103 Temp = 305.5504 -PotEng = -3925.7142 E_bond = 1.5770 E_angle = 0.4993 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.2188 -E_coul = 27038.6245 E_long = -31691.6339 Press = -474.3327 -Volume = 11145.4038 ----------------- Step 1390000 ----- CPU = 7615.3779 (sec) ---------------- -TotEng = -3305.0745 KinEng = 682.1547 Temp = 316.0895 -PotEng = -3987.2292 E_bond = 1.1771 E_angle = 2.5019 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.2406 -E_coul = 26918.7893 E_long = -31691.9382 Press = 329.1179 -Volume = 11052.6588 ----------------- Step 1395000 ----- CPU = 7642.8790 (sec) ---------------- -TotEng = -3344.0018 KinEng = 631.3999 Temp = 292.5713 -PotEng = -3975.4018 E_bond = 1.5276 E_angle = 1.8097 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9535 -E_coul = 26969.1757 E_long = -31693.8683 Press = -171.8782 -Volume = 10997.6565 +---------------- Step 1300000 ----- CPU = 14291.7399 (sec) ---------------- +TotEng = -3304.7431 KinEng = 653.2293 Temp = 302.6863 +PotEng = -3957.9723 E_bond = 1.9573 E_angle = 1.4162 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.6845 +E_coul = 26922.4726 E_long = -31667.5029 Press = 584.9789 +Volume = 11012.7361 +---------------- Step 1305000 ----- CPU = 14342.4955 (sec) ---------------- +TotEng = -3215.2628 KinEng = 708.5469 Temp = 328.3188 +PotEng = -3923.8097 E_bond = 0.2392 E_angle = 1.8342 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.3093 +E_coul = 26982.3941 E_long = -31660.5866 Press = 356.6993 +Volume = 11029.9840 +---------------- Step 1310000 ----- CPU = 14391.0016 (sec) ---------------- +TotEng = -3304.8145 KinEng = 679.5105 Temp = 314.8642 +PotEng = -3984.3250 E_bond = 0.6060 E_angle = 3.0563 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.8096 +E_coul = 26967.8033 E_long = -31663.6002 Press = -828.5184 +Volume = 10993.9070 +---------------- Step 1315000 ----- CPU = 14442.6279 (sec) ---------------- +TotEng = -3317.9241 KinEng = 638.8056 Temp = 296.0028 +PotEng = -3956.7297 E_bond = 0.7064 E_angle = 1.3730 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3368 +E_coul = 26983.3754 E_long = -31664.5214 Press = -204.5837 +Volume = 10777.9546 +---------------- Step 1320000 ----- CPU = 14495.1580 (sec) ---------------- +TotEng = -3287.8579 KinEng = 625.2488 Temp = 289.7210 +PotEng = -3913.1067 E_bond = 0.4570 E_angle = 3.3286 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.9157 +E_coul = 27024.4440 E_long = -31661.2521 Press = 79.4368 +Volume = 10885.6092 +---------------- Step 1325000 ----- CPU = 14550.4409 (sec) ---------------- +TotEng = -3262.2594 KinEng = 656.3227 Temp = 304.1197 +PotEng = -3918.5821 E_bond = 1.5524 E_angle = 0.7340 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.6921 +E_coul = 26975.3296 E_long = -31662.8902 Press = 1107.8443 +Volume = 11062.6125 +---------------- Step 1330000 ----- CPU = 14606.0531 (sec) ---------------- +TotEng = -3306.2048 KinEng = 641.9771 Temp = 297.4724 +PotEng = -3948.1818 E_bond = 1.3463 E_angle = 1.8422 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.5304 +E_coul = 27040.2110 E_long = -31664.1117 Press = -1489.7134 +Volume = 11033.1843 +---------------- Step 1335000 ----- CPU = 14661.4473 (sec) ---------------- +TotEng = -3272.2536 KinEng = 642.7182 Temp = 297.8158 +PotEng = -3914.9717 E_bond = 1.3329 E_angle = 0.7172 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9784 +E_coul = 26980.5711 E_long = -31662.5714 Press = 588.6926 +Volume = 10977.1415 +---------------- Step 1340000 ----- CPU = 14716.7050 (sec) ---------------- +TotEng = -3270.7375 KinEng = 672.2225 Temp = 311.4872 +PotEng = -3942.9600 E_bond = 0.5292 E_angle = 1.7452 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3156 +E_coul = 26989.3369 E_long = -31665.8870 Press = 95.9687 +Volume = 10779.3919 +---------------- Step 1345000 ----- CPU = 14772.3140 (sec) ---------------- +TotEng = -3250.9746 KinEng = 683.4955 Temp = 316.7107 +PotEng = -3934.4701 E_bond = 0.3029 E_angle = 2.0141 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 652.1855 +E_coul = 27072.3781 E_long = -31661.3507 Press = -1191.4691 +Volume = 10779.9897 +---------------- Step 1350000 ----- CPU = 14827.6789 (sec) ---------------- +TotEng = -3342.6557 KinEng = 627.2900 Temp = 290.6668 +PotEng = -3969.9457 E_bond = 0.5707 E_angle = 2.1130 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.0934 +E_coul = 26934.8103 E_long = -31661.5331 Press = -401.3256 +Volume = 11232.0522 +---------------- Step 1355000 ----- CPU = 14884.1373 (sec) ---------------- +TotEng = -3252.5314 KinEng = 638.5621 Temp = 295.8900 +PotEng = -3891.0935 E_bond = 1.1444 E_angle = 1.3323 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.7202 +E_coul = 27026.1642 E_long = -31663.4546 Press = 906.2109 +Volume = 10858.7267 +---------------- Step 1360000 ----- CPU = 14940.5791 (sec) ---------------- +TotEng = -3312.1354 KinEng = 624.8092 Temp = 289.5173 +PotEng = -3936.9446 E_bond = 0.6526 E_angle = 1.6946 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.5173 +E_coul = 26993.7917 E_long = -31663.6007 Press = -276.7405 +Volume = 11068.2413 +---------------- Step 1365000 ----- CPU = 14996.5733 (sec) ---------------- +TotEng = -3248.3527 KinEng = 647.2495 Temp = 299.9154 +PotEng = -3895.6022 E_bond = 0.8288 E_angle = 1.4290 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.4068 +E_coul = 27016.3461 E_long = -31663.6129 Press = 530.7825 +Volume = 10973.8717 +---------------- Step 1370000 ----- CPU = 15052.3945 (sec) ---------------- +TotEng = -3279.4683 KinEng = 665.7526 Temp = 308.4892 +PotEng = -3945.2209 E_bond = 0.5811 E_angle = 0.6453 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 822.2216 +E_coul = 26898.3529 E_long = -31667.0217 Press = 1550.8931 +Volume = 11087.1233 +---------------- Step 1375000 ----- CPU = 15107.6020 (sec) ---------------- +TotEng = -3293.1160 KinEng = 646.7970 Temp = 299.7058 +PotEng = -3939.9130 E_bond = 0.4985 E_angle = 2.0796 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.0052 +E_coul = 27017.0012 E_long = -31666.4976 Press = -840.8083 +Volume = 10964.5867 +---------------- Step 1380000 ----- CPU = 15162.4131 (sec) ---------------- +TotEng = -3309.3232 KinEng = 640.3064 Temp = 296.6982 +PotEng = -3949.6296 E_bond = 0.4432 E_angle = 1.4120 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6064 +E_coul = 26980.6871 E_long = -31666.7783 Press = -218.7087 +Volume = 11004.7381 +---------------- Step 1385000 ----- CPU = 15217.7067 (sec) ---------------- +TotEng = -3329.2099 KinEng = 645.6234 Temp = 299.1620 +PotEng = -3974.8333 E_bond = 1.0062 E_angle = 1.2727 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.4204 +E_coul = 26976.9310 E_long = -31662.4636 Press = -787.5025 +Volume = 10895.1907 +---------------- Step 1390000 ----- CPU = 15273.2784 (sec) ---------------- +TotEng = -3295.5645 KinEng = 647.9406 Temp = 300.2357 +PotEng = -3943.5051 E_bond = 0.4534 E_angle = 2.1909 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3393 +E_coul = 26967.2295 E_long = -31662.7182 Press = 169.6535 +Volume = 11004.2749 +---------------- Step 1395000 ----- CPU = 15329.8659 (sec) ---------------- +TotEng = -3229.9399 KinEng = 665.6313 Temp = 308.4330 +PotEng = -3895.5713 E_bond = 0.8628 E_angle = 2.2199 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 651.1647 +E_coul = 27112.8921 E_long = -31662.7108 Press = -1631.2748 +Volume = 11171.1394 adapt lambda = 0.3 q1 = -0.072 q2 = 0.018 ----------------- Step 1400000 ----- CPU = 7670.1682 (sec) ---------------- -TotEng = -3285.5450 KinEng = 648.2703 Temp = 300.3885 -PotEng = -3933.8153 E_bond = 1.7913 E_angle = 1.0400 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.1581 -E_coul = 27059.7082 E_long = -31693.5129 Press = -1012.2235 -Volume = 11136.3065 ----------------- Step 1405000 ----- CPU = 7696.6330 (sec) ---------------- -TotEng = -3349.3191 KinEng = 627.7956 Temp = 290.9011 -PotEng = -3977.1148 E_bond = 1.8339 E_angle = 1.0385 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.5984 -E_coul = 26979.1248 E_long = -31695.7104 Press = -483.6955 -Volume = 10987.4492 ----------------- Step 1410000 ----- CPU = 7723.1708 (sec) ---------------- -TotEng = -3311.6797 KinEng = 645.0790 Temp = 298.9097 -PotEng = -3956.7587 E_bond = 1.4761 E_angle = 0.9880 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.7525 -E_coul = 26959.7401 E_long = -31692.7154 Press = 1003.2311 -Volume = 10661.4471 ----------------- Step 1415000 ----- CPU = 7750.0887 (sec) ---------------- -TotEng = -3271.1534 KinEng = 667.5977 Temp = 309.3442 -PotEng = -3938.7511 E_bond = 0.3691 E_angle = 0.4920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.6789 -E_coul = 26966.8912 E_long = -31691.1823 Press = 946.9302 -Volume = 10977.5509 ----------------- Step 1420000 ----- CPU = 7775.9294 (sec) ---------------- -TotEng = -3340.9367 KinEng = 646.1181 Temp = 299.3912 -PotEng = -3987.0548 E_bond = 1.2612 E_angle = 1.4588 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.8760 -E_coul = 26884.3948 E_long = -31695.0456 Press = 1492.1162 -Volume = 10796.0263 ----------------- Step 1425000 ----- CPU = 7803.7131 (sec) ---------------- -TotEng = -3322.8355 KinEng = 677.1751 Temp = 313.7821 -PotEng = -4000.0105 E_bond = 1.3728 E_angle = 1.5880 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.6057 -E_coul = 26886.2696 E_long = -31695.8467 Press = 539.0971 -Volume = 11158.3902 ----------------- Step 1430000 ----- CPU = 7831.0313 (sec) ---------------- -TotEng = -3285.0002 KinEng = 684.4486 Temp = 317.1524 -PotEng = -3969.4487 E_bond = 0.2693 E_angle = 0.8036 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5333 -E_coul = 26977.3801 E_long = -31696.4350 Press = -55.4991 -Volume = 10958.3502 ----------------- Step 1435000 ----- CPU = 7858.5298 (sec) ---------------- -TotEng = -3286.9030 KinEng = 676.2000 Temp = 313.3303 -PotEng = -3963.1031 E_bond = 0.3624 E_angle = 0.3994 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.4827 -E_coul = 26925.5061 E_long = -31691.8536 Press = 1522.9143 -Volume = 10790.3346 ----------------- Step 1440000 ----- CPU = 7885.9484 (sec) ---------------- -TotEng = -3331.6040 KinEng = 654.0133 Temp = 303.0496 -PotEng = -3985.6173 E_bond = 0.8120 E_angle = 2.2838 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.6788 -E_coul = 26936.8622 E_long = -31695.2541 Press = 244.2123 -Volume = 10949.5152 ----------------- Step 1445000 ----- CPU = 7913.4716 (sec) ---------------- -TotEng = -3297.9548 KinEng = 665.2912 Temp = 308.2754 -PotEng = -3963.2460 E_bond = 1.1938 E_angle = 1.0882 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3868 -E_coul = 26983.6187 E_long = -31694.5336 Press = -90.5233 -Volume = 11065.7085 ----------------- Step 1450000 ----- CPU = 7941.4362 (sec) ---------------- -TotEng = -3323.8666 KinEng = 619.1597 Temp = 286.8995 -PotEng = -3943.0263 E_bond = 0.7421 E_angle = 2.2701 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.8099 -E_coul = 26959.7479 E_long = -31696.5962 Press = 1401.6708 -Volume = 10643.0607 ----------------- Step 1455000 ----- CPU = 7969.2423 (sec) ---------------- -TotEng = -3306.9225 KinEng = 629.0447 Temp = 291.4799 -PotEng = -3935.9673 E_bond = 2.8365 E_angle = 0.9752 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.6356 -E_coul = 27044.0856 E_long = -31694.5001 Press = -830.5730 -Volume = 11270.2852 ----------------- Step 1460000 ----- CPU = 7997.1007 (sec) ---------------- -TotEng = -3322.4348 KinEng = 612.5377 Temp = 283.8311 -PotEng = -3934.9726 E_bond = 0.7906 E_angle = 2.5112 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.9638 -E_coul = 27044.9342 E_long = -31695.1723 Press = -927.7733 -Volume = 11084.2787 ----------------- Step 1465000 ----- CPU = 8025.3750 (sec) ---------------- -TotEng = -3348.0064 KinEng = 655.2591 Temp = 303.6269 -PotEng = -4003.2655 E_bond = 0.1371 E_angle = 0.5581 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.3819 -E_coul = 26960.7050 E_long = -31695.0476 Press = -1042.8363 -Volume = 11174.0508 ----------------- Step 1470000 ----- CPU = 8052.6386 (sec) ---------------- -TotEng = -3328.0812 KinEng = 661.6457 Temp = 306.5862 -PotEng = -3989.7269 E_bond = 0.6171 E_angle = 1.4051 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 832.8967 -E_coul = 26871.4912 E_long = -31696.1370 Press = 1676.8322 -Volume = 10855.8109 ----------------- Step 1475000 ----- CPU = 8081.0420 (sec) ---------------- -TotEng = -3363.7013 KinEng = 639.9173 Temp = 296.5179 -PotEng = -4003.6186 E_bond = 1.2076 E_angle = 0.5484 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9632 -E_coul = 26950.9431 E_long = -31695.2809 Press = -603.7291 -Volume = 10926.0037 ----------------- Step 1480000 ----- CPU = 8108.6920 (sec) ---------------- -TotEng = -3349.2264 KinEng = 628.0270 Temp = 291.0084 -PotEng = -3977.2535 E_bond = 1.1924 E_angle = 0.9478 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.5648 -E_coul = 26895.3842 E_long = -31694.3427 Press = 1638.9668 -Volume = 10794.3286 ----------------- Step 1485000 ----- CPU = 8136.2231 (sec) ---------------- -TotEng = -3335.7594 KinEng = 618.3992 Temp = 286.5471 -PotEng = -3954.1585 E_bond = 1.2735 E_angle = 1.6961 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.5858 -E_coul = 26951.3481 E_long = -31692.0620 Press = 439.2087 -Volume = 11156.0859 ----------------- Step 1490000 ----- CPU = 8163.5064 (sec) ---------------- -TotEng = -3332.0572 KinEng = 637.4438 Temp = 295.3718 -PotEng = -3969.5010 E_bond = 2.2634 E_angle = 1.9530 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.6903 -E_coul = 26994.8033 E_long = -31696.2110 Press = -380.1469 -Volume = 10872.4872 ----------------- Step 1495000 ----- CPU = 8191.5422 (sec) ---------------- -TotEng = -3262.9741 KinEng = 655.6830 Temp = 303.8233 -PotEng = -3918.6571 E_bond = 0.1459 E_angle = 1.3941 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.6193 -E_coul = 27068.3139 E_long = -31695.1303 Press = 33.0993 -Volume = 10708.9018 +---------------- Step 1400000 ----- CPU = 15385.8605 (sec) ---------------- +TotEng = -3317.3131 KinEng = 653.5855 Temp = 302.8513 +PotEng = -3970.8985 E_bond = 0.6703 E_angle = 1.6504 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.9000 +E_coul = 27012.5121 E_long = -31666.6314 Press = -1586.1033 +Volume = 11085.9008 +---------------- Step 1405000 ----- CPU = 15436.9626 (sec) ---------------- +TotEng = -3285.6087 KinEng = 656.0380 Temp = 303.9878 +PotEng = -3941.6467 E_bond = 1.0710 E_angle = 1.2033 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2889 +E_coul = 26952.5779 E_long = -31659.7879 Press = 921.2034 +Volume = 10907.8057 +---------------- Step 1410000 ----- CPU = 15488.3762 (sec) ---------------- +TotEng = -3311.5868 KinEng = 646.5915 Temp = 299.6106 +PotEng = -3958.1783 E_bond = 0.4270 E_angle = 1.3528 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0031 +E_coul = 26960.2515 E_long = -31664.2126 Press = -114.6279 +Volume = 10984.8573 +---------------- Step 1415000 ----- CPU = 15539.8520 (sec) ---------------- +TotEng = -3287.6729 KinEng = 661.2554 Temp = 306.4054 +PotEng = -3948.9283 E_bond = 0.3750 E_angle = 0.7617 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7049 +E_coul = 26993.5426 E_long = -31664.3125 Press = -243.6579 +Volume = 10848.9629 +---------------- Step 1420000 ----- CPU = 15591.2387 (sec) ---------------- +TotEng = -3312.5478 KinEng = 633.6262 Temp = 293.6028 +PotEng = -3946.1739 E_bond = 0.7362 E_angle = 2.7047 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1566 +E_coul = 26971.3279 E_long = -31665.0993 Press = -153.9362 +Volume = 10936.5655 +---------------- Step 1425000 ----- CPU = 15645.5635 (sec) ---------------- +TotEng = -3336.6765 KinEng = 643.9903 Temp = 298.4053 +PotEng = -3980.6668 E_bond = 1.5293 E_angle = 1.0037 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.3703 +E_coul = 26908.3699 E_long = -31663.9400 Press = 777.5531 +Volume = 10824.0073 +---------------- Step 1430000 ----- CPU = 15701.1505 (sec) ---------------- +TotEng = -3347.0012 KinEng = 651.0303 Temp = 301.6674 +PotEng = -3998.0315 E_bond = 0.8112 E_angle = 2.0469 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.2598 +E_coul = 26877.3297 E_long = -31661.4790 Press = 896.3605 +Volume = 10669.5750 +---------------- Step 1435000 ----- CPU = 15756.4463 (sec) ---------------- +TotEng = -3301.0418 KinEng = 665.2810 Temp = 308.2707 +PotEng = -3966.3228 E_bond = 0.7997 E_angle = 1.1901 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.6593 +E_coul = 26941.5078 E_long = -31664.4796 Press = 622.0591 +Volume = 10678.9121 +---------------- Step 1440000 ----- CPU = 15814.5002 (sec) ---------------- +TotEng = -3285.6461 KinEng = 662.8423 Temp = 307.1407 +PotEng = -3948.4884 E_bond = 0.7053 E_angle = 1.3588 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.7767 +E_coul = 26987.3150 E_long = -31660.6442 Press = -414.2411 +Volume = 10859.1096 +---------------- Step 1445000 ----- CPU = 15870.5642 (sec) ---------------- +TotEng = -3276.0111 KinEng = 654.7420 Temp = 303.3873 +PotEng = -3930.7531 E_bond = 0.7192 E_angle = 0.8099 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9816 +E_coul = 27014.1894 E_long = -31665.4532 Press = -778.0223 +Volume = 11110.1398 +---------------- Step 1450000 ----- CPU = 15925.3373 (sec) ---------------- +TotEng = -3299.0017 KinEng = 641.4360 Temp = 297.2217 +PotEng = -3940.4377 E_bond = 0.7937 E_angle = 1.9428 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.0318 +E_coul = 26995.3944 E_long = -31664.6005 Press = -313.9034 +Volume = 10989.5636 +---------------- Step 1455000 ----- CPU = 15980.2734 (sec) ---------------- +TotEng = -3262.1136 KinEng = 669.1343 Temp = 310.0562 +PotEng = -3931.2479 E_bond = 0.8779 E_angle = 1.2231 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9859 +E_coul = 26964.3157 E_long = -31662.6506 Press = 535.0083 +Volume = 10923.5873 +---------------- Step 1460000 ----- CPU = 16036.0963 (sec) ---------------- +TotEng = -3266.1447 KinEng = 661.6920 Temp = 306.6077 +PotEng = -3927.8367 E_bond = 0.8377 E_angle = 2.6058 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.4326 +E_coul = 26990.2660 E_long = -31665.9787 Press = 368.6099 +Volume = 10917.9315 +---------------- Step 1465000 ----- CPU = 16090.5384 (sec) ---------------- +TotEng = -3228.5045 KinEng = 656.5113 Temp = 304.2071 +PotEng = -3885.0158 E_bond = 0.4182 E_angle = 1.6114 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.7164 +E_coul = 27096.4056 E_long = -31665.1673 Press = -891.5643 +Volume = 11120.2274 +---------------- Step 1470000 ----- CPU = 16146.3381 (sec) ---------------- +TotEng = -3261.2212 KinEng = 657.6479 Temp = 304.7337 +PotEng = -3918.8691 E_bond = 0.2877 E_angle = 0.9805 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.9073 +E_coul = 26989.9444 E_long = -31664.9890 Press = 1072.0049 +Volume = 10794.2638 +---------------- Step 1475000 ----- CPU = 16200.5528 (sec) ---------------- +TotEng = -3325.3372 KinEng = 617.1963 Temp = 285.9897 +PotEng = -3942.5335 E_bond = 0.6371 E_angle = 2.2294 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.2281 +E_coul = 26962.9902 E_long = -31661.6183 Press = 126.1189 +Volume = 10996.7278 +---------------- Step 1480000 ----- CPU = 16256.3935 (sec) ---------------- +TotEng = -3319.7681 KinEng = 626.1140 Temp = 290.1219 +PotEng = -3945.8821 E_bond = 1.1567 E_angle = 0.4945 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.0965 +E_coul = 26933.8011 E_long = -31665.4309 Press = 798.6435 +Volume = 10888.5567 +---------------- Step 1485000 ----- CPU = 16311.7298 (sec) ---------------- +TotEng = -3355.4047 KinEng = 627.9774 Temp = 290.9854 +PotEng = -3983.3821 E_bond = 0.7517 E_angle = 1.6449 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.4901 +E_coul = 26914.7294 E_long = -31658.9982 Press = -239.0272 +Volume = 11027.9748 +---------------- Step 1490000 ----- CPU = 16368.3089 (sec) ---------------- +TotEng = -3274.1863 KinEng = 623.0182 Temp = 288.6874 +PotEng = -3897.2046 E_bond = 0.1468 E_angle = 2.7576 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.8871 +E_coul = 27087.5344 E_long = -31663.5305 Press = -1017.4990 +Volume = 11138.1135 +---------------- Step 1495000 ----- CPU = 16424.5851 (sec) ---------------- +TotEng = -3312.7530 KinEng = 675.2314 Temp = 312.8814 +PotEng = -3987.9844 E_bond = 1.1495 E_angle = 2.0288 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.6253 +E_coul = 26914.3578 E_long = -31662.1458 Press = -114.7534 +Volume = 11132.3161 adapt lambda = 0.25 q1 = -0.06 q2 = 0.015 ----------------- Step 1500000 ----- CPU = 8219.5086 (sec) ---------------- -TotEng = -3325.4073 KinEng = 630.4749 Temp = 292.1426 -PotEng = -3955.8821 E_bond = 0.5413 E_angle = 1.4966 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.6882 -E_coul = 27030.1949 E_long = -31692.8031 Press = -849.6389 -Volume = 10879.8517 ----------------- Step 1505000 ----- CPU = 8245.2223 (sec) ---------------- -TotEng = -3277.4714 KinEng = 654.5937 Temp = 303.3186 -PotEng = -3932.0651 E_bond = 1.2305 E_angle = 2.1146 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0427 -E_coul = 27022.8086 E_long = -31693.2615 Press = 206.8458 -Volume = 10902.4895 ----------------- Step 1510000 ----- CPU = 8271.5047 (sec) ---------------- -TotEng = -3278.1861 KinEng = 665.3774 Temp = 308.3154 -PotEng = -3943.5635 E_bond = 0.9944 E_angle = 1.4733 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.3321 -E_coul = 26999.1833 E_long = -31692.5466 Press = 53.9746 -Volume = 10828.6133 ----------------- Step 1515000 ----- CPU = 8297.7718 (sec) ---------------- -TotEng = -3333.2820 KinEng = 659.7864 Temp = 305.7247 -PotEng = -3993.0684 E_bond = 0.5963 E_angle = 1.6998 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9952 -E_coul = 26952.8461 E_long = -31695.2059 Press = -78.1426 -Volume = 10738.4422 ----------------- Step 1520000 ----- CPU = 8324.4189 (sec) ---------------- -TotEng = -3356.3053 KinEng = 657.5225 Temp = 304.6757 -PotEng = -4013.8278 E_bond = 0.6866 E_angle = 1.5111 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.6470 -E_coul = 26871.5268 E_long = -31694.1994 Press = 783.8902 -Volume = 10993.6730 ----------------- Step 1525000 ----- CPU = 8352.1226 (sec) ---------------- -TotEng = -3287.6951 KinEng = 660.1651 Temp = 305.9002 -PotEng = -3947.8602 E_bond = 0.7354 E_angle = 0.7142 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.2280 -E_coul = 27062.7218 E_long = -31696.2596 Press = -1107.6557 -Volume = 10943.7564 ----------------- Step 1530000 ----- CPU = 8379.9481 (sec) ---------------- -TotEng = -3256.0973 KinEng = 653.1340 Temp = 302.6422 -PotEng = -3909.2313 E_bond = 0.6984 E_angle = 2.0919 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.7701 -E_coul = 26981.1946 E_long = -31688.9863 Press = 1313.1927 -Volume = 10947.4266 ----------------- Step 1535000 ----- CPU = 8407.3010 (sec) ---------------- -TotEng = -3344.8902 KinEng = 655.0063 Temp = 303.5097 -PotEng = -3999.8965 E_bond = 1.7332 E_angle = 2.3257 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8141 -E_coul = 26948.8069 E_long = -31693.5765 Press = -806.7972 -Volume = 11188.8809 ----------------- Step 1540000 ----- CPU = 8435.2843 (sec) ---------------- -TotEng = -3275.9071 KinEng = 652.1651 Temp = 302.1932 -PotEng = -3928.0722 E_bond = 0.1318 E_angle = 1.0173 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5136 -E_coul = 27013.7053 E_long = -31695.4402 Press = -43.4400 -Volume = 11246.3278 ----------------- Step 1545000 ----- CPU = 8463.0314 (sec) ---------------- -TotEng = -3354.8450 KinEng = 665.4867 Temp = 308.3660 -PotEng = -4020.3316 E_bond = 1.5260 E_angle = 1.9060 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.6319 -E_coul = 26910.3209 E_long = -31696.7164 Press = 152.6087 -Volume = 10786.4722 ----------------- Step 1550000 ----- CPU = 8490.6722 (sec) ---------------- -TotEng = -3320.3627 KinEng = 634.5305 Temp = 294.0219 -PotEng = -3954.8932 E_bond = 0.7235 E_angle = 1.1898 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.6052 -E_coul = 26996.8638 E_long = -31692.2755 Press = -505.9203 -Volume = 11083.7917 ----------------- Step 1555000 ----- CPU = 8518.0298 (sec) ---------------- -TotEng = -3339.8810 KinEng = 648.1677 Temp = 300.3409 -PotEng = -3988.0487 E_bond = 0.6038 E_angle = 1.9649 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.0996 -E_coul = 26899.3137 E_long = -31697.0308 Press = 776.1330 -Volume = 10976.4005 ----------------- Step 1560000 ----- CPU = 8545.3898 (sec) ---------------- -TotEng = -3321.7657 KinEng = 647.7661 Temp = 300.1548 -PotEng = -3969.5318 E_bond = 1.3673 E_angle = 0.7203 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.2523 -E_coul = 26942.4503 E_long = -31694.3220 Press = 327.3877 -Volume = 10916.5363 ----------------- Step 1565000 ----- CPU = 8573.7873 (sec) ---------------- -TotEng = -3277.9640 KinEng = 657.6301 Temp = 304.7255 -PotEng = -3935.5940 E_bond = 1.0431 E_angle = 1.1382 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.9414 -E_coul = 27067.5406 E_long = -31695.2573 Press = -586.5674 -Volume = 10855.5984 ----------------- Step 1570000 ----- CPU = 8601.9332 (sec) ---------------- -TotEng = -3289.4433 KinEng = 661.8997 Temp = 306.7039 -PotEng = -3951.3430 E_bond = 1.2116 E_angle = 0.8559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.6083 -E_coul = 27033.6330 E_long = -31694.6517 Press = -453.1678 -Volume = 10865.4974 ----------------- Step 1575000 ----- CPU = 8629.9949 (sec) ---------------- -TotEng = -3290.3077 KinEng = 664.9931 Temp = 308.1373 -PotEng = -3955.3008 E_bond = 0.3308 E_angle = 1.4449 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4044 -E_coul = 27009.7734 E_long = -31693.2543 Press = -317.1263 -Volume = 10869.9991 ----------------- Step 1580000 ----- CPU = 8657.7427 (sec) ---------------- -TotEng = -3269.8667 KinEng = 639.3209 Temp = 296.2416 -PotEng = -3909.1876 E_bond = 1.6929 E_angle = 1.3154 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.8130 -E_coul = 27060.9662 E_long = -31693.9751 Press = 93.1817 -Volume = 10755.9403 ----------------- Step 1585000 ----- CPU = 8685.5150 (sec) ---------------- -TotEng = -3233.6231 KinEng = 660.3608 Temp = 305.9908 -PotEng = -3893.9839 E_bond = 0.6758 E_angle = 0.7793 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.8764 -E_coul = 27063.0147 E_long = -31691.3300 Press = 307.7101 -Volume = 11003.8004 ----------------- Step 1590000 ----- CPU = 8713.4942 (sec) ---------------- -TotEng = -3274.2887 KinEng = 642.1472 Temp = 297.5512 -PotEng = -3916.4359 E_bond = 1.1433 E_angle = 1.6913 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.5291 -E_coul = 27051.6263 E_long = -31694.4258 Press = -95.5783 -Volume = 10921.6528 ----------------- Step 1595000 ----- CPU = 8741.1700 (sec) ---------------- -TotEng = -3300.2658 KinEng = 669.5008 Temp = 310.2260 -PotEng = -3969.7666 E_bond = 0.9152 E_angle = 1.4235 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8281 -E_coul = 26957.9340 E_long = -31695.8674 Press = -155.2841 -Volume = 11220.2433 +---------------- Step 1500000 ----- CPU = 16481.3968 (sec) ---------------- +TotEng = -3337.9769 KinEng = 664.2637 Temp = 307.7993 +PotEng = -4002.2407 E_bond = 1.3835 E_angle = 1.7003 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.6657 +E_coul = 26891.8661 E_long = -31658.8562 Press = -383.6658 +Volume = 11058.0715 +---------------- Step 1505000 ----- CPU = 16534.5989 (sec) ---------------- +TotEng = -3329.9798 KinEng = 673.9625 Temp = 312.2935 +PotEng = -4003.9423 E_bond = 0.6694 E_angle = 0.9481 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.6327 +E_coul = 26906.8353 E_long = -31665.0278 Press = 149.6524 +Volume = 10811.6685 +---------------- Step 1510000 ----- CPU = 16586.7220 (sec) ---------------- +TotEng = -3212.7550 KinEng = 678.5175 Temp = 314.4041 +PotEng = -3891.2725 E_bond = 1.9809 E_angle = 0.8948 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6808 +E_coul = 27040.3731 E_long = -31665.2020 Press = 481.1014 +Volume = 10981.3032 +---------------- Step 1515000 ----- CPU = 16638.0676 (sec) ---------------- +TotEng = -3246.4123 KinEng = 637.2113 Temp = 295.2641 +PotEng = -3883.6236 E_bond = 0.3455 E_angle = 1.8222 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.5488 +E_coul = 27056.1014 E_long = -31663.4415 Press = 629.4147 +Volume = 10640.1254 +---------------- Step 1520000 ----- CPU = 16691.1776 (sec) ---------------- +TotEng = -3301.6089 KinEng = 679.9821 Temp = 315.0827 +PotEng = -3981.5911 E_bond = 0.5564 E_angle = 1.2458 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.3214 +E_coul = 26946.4965 E_long = -31664.2112 Press = -84.2162 +Volume = 10834.1588 +---------------- Step 1525000 ----- CPU = 16747.0564 (sec) ---------------- +TotEng = -3308.3619 KinEng = 620.1241 Temp = 287.3464 +PotEng = -3928.4860 E_bond = 1.3561 E_angle = 2.9774 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7206 +E_coul = 27003.1355 E_long = -31663.6756 Press = -427.5060 +Volume = 11076.2123 +---------------- Step 1530000 ----- CPU = 16801.3011 (sec) ---------------- +TotEng = -3288.1743 KinEng = 617.9516 Temp = 286.3397 +PotEng = -3906.1259 E_bond = 1.2235 E_angle = 2.2998 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.6335 +E_coul = 27031.6293 E_long = -31664.9121 Press = -256.3932 +Volume = 11149.1609 +---------------- Step 1535000 ----- CPU = 16856.2170 (sec) ---------------- +TotEng = -3341.5184 KinEng = 612.0889 Temp = 283.6231 +PotEng = -3953.6073 E_bond = 0.5810 E_angle = 3.0597 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.2890 +E_coul = 26958.7175 E_long = -31662.2545 Press = -173.7822 +Volume = 11002.6660 +---------------- Step 1540000 ----- CPU = 16910.7377 (sec) ---------------- +TotEng = -3294.1042 KinEng = 660.4022 Temp = 306.0100 +PotEng = -3954.5064 E_bond = 0.2403 E_angle = 2.1375 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.9769 +E_coul = 26982.8791 E_long = -31664.7402 Press = 71.9012 +Volume = 10730.8333 +---------------- Step 1545000 ----- CPU = 16967.6113 (sec) ---------------- +TotEng = -3262.7172 KinEng = 627.7084 Temp = 290.8607 +PotEng = -3890.4255 E_bond = 1.7924 E_angle = 1.0452 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.6162 +E_coul = 27015.8443 E_long = -31659.7237 Press = 1046.1487 +Volume = 10719.9553 +---------------- Step 1550000 ----- CPU = 17023.0880 (sec) ---------------- +TotEng = -3278.8854 KinEng = 673.2311 Temp = 311.9545 +PotEng = -3952.1165 E_bond = 0.8360 E_angle = 2.9525 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8873 +E_coul = 26933.1492 E_long = -31662.9416 Press = 536.3781 +Volume = 11037.7997 +---------------- Step 1555000 ----- CPU = 17077.1790 (sec) ---------------- +TotEng = -3257.0402 KinEng = 656.8299 Temp = 304.3547 +PotEng = -3913.8701 E_bond = 1.1856 E_angle = 3.2314 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.0520 +E_coul = 27032.7038 E_long = -31664.0429 Press = -365.7462 +Volume = 10844.3969 +---------------- Step 1560000 ----- CPU = 17132.9564 (sec) ---------------- +TotEng = -3235.5482 KinEng = 651.7773 Temp = 302.0135 +PotEng = -3887.3255 E_bond = 2.1877 E_angle = 2.0827 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.9912 +E_coul = 27102.4423 E_long = -31664.0295 Press = -677.4275 +Volume = 11134.4350 +---------------- Step 1565000 ----- CPU = 17188.5012 (sec) ---------------- +TotEng = -3328.7427 KinEng = 632.7729 Temp = 293.2075 +PotEng = -3961.5156 E_bond = 0.9620 E_angle = 3.0958 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.0076 +E_coul = 26947.5200 E_long = -31663.1009 Press = -239.5241 +Volume = 10937.9723 +---------------- Step 1570000 ----- CPU = 17245.2631 (sec) ---------------- +TotEng = -3287.2503 KinEng = 632.8271 Temp = 293.2326 +PotEng = -3920.0774 E_bond = 1.4786 E_angle = 3.5347 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9993 +E_coul = 26990.0411 E_long = -31666.1310 Press = -372.8747 +Volume = 11296.0839 +---------------- Step 1575000 ----- CPU = 17301.2947 (sec) ---------------- +TotEng = -3297.7877 KinEng = 658.8329 Temp = 305.2829 +PotEng = -3956.6206 E_bond = 0.9368 E_angle = 5.8334 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.0491 +E_coul = 26977.6439 E_long = -31665.0837 Press = -1119.3879 +Volume = 11323.3439 +---------------- Step 1580000 ----- CPU = 17357.0414 (sec) ---------------- +TotEng = -3330.2836 KinEng = 651.0172 Temp = 301.6613 +PotEng = -3981.3009 E_bond = 1.0208 E_angle = 2.5019 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.0470 +E_coul = 26909.9009 E_long = -31663.7715 Press = 110.1050 +Volume = 11013.5522 +---------------- Step 1585000 ----- CPU = 17411.9477 (sec) ---------------- +TotEng = -3306.0829 KinEng = 646.9743 Temp = 299.7879 +PotEng = -3953.0571 E_bond = 1.5867 E_angle = 0.9410 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.0352 +E_coul = 26937.5222 E_long = -31663.1423 Press = 90.8900 +Volume = 11166.6774 +---------------- Step 1590000 ----- CPU = 17467.2488 (sec) ---------------- +TotEng = -3322.4842 KinEng = 644.6339 Temp = 298.7035 +PotEng = -3967.1181 E_bond = 0.8192 E_angle = 1.9073 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.0923 +E_coul = 26980.6245 E_long = -31664.5614 Press = -709.6235 +Volume = 10820.9381 +---------------- Step 1595000 ----- CPU = 17525.1183 (sec) ---------------- +TotEng = -3292.5163 KinEng = 685.3578 Temp = 317.5737 +PotEng = -3977.8741 E_bond = 0.6225 E_angle = 3.2336 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3847 +E_coul = 26927.7336 E_long = -31664.8484 Press = 29.0158 +Volume = 11027.1674 adapt lambda = 0.2 q1 = -0.048 q2 = 0.012 ----------------- Step 1600000 ----- CPU = 8768.9048 (sec) ---------------- -TotEng = -3282.0182 KinEng = 641.7168 Temp = 297.3518 -PotEng = -3923.7349 E_bond = 1.1138 E_angle = 1.8556 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.0489 -E_coul = 27045.0825 E_long = -31691.8356 Press = -489.4236 -Volume = 11092.3396 ----------------- Step 1605000 ----- CPU = 8794.8084 (sec) ---------------- -TotEng = -3254.1644 KinEng = 643.1087 Temp = 297.9967 -PotEng = -3897.2732 E_bond = 0.5198 E_angle = 1.8385 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5296 -E_coul = 27092.9680 E_long = -31694.1291 Press = -269.1667 -Volume = 10779.0919 ----------------- Step 1610000 ----- CPU = 8820.8215 (sec) ---------------- -TotEng = -3302.8179 KinEng = 649.4510 Temp = 300.9356 -PotEng = -3952.2689 E_bond = 0.7913 E_angle = 0.5780 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.0380 -E_coul = 27038.6210 E_long = -31691.2972 Press = -941.9553 -Volume = 10753.7528 ----------------- Step 1615000 ----- CPU = 8846.6554 (sec) ---------------- -TotEng = -3300.7269 KinEng = 631.9016 Temp = 292.8037 -PotEng = -3932.6285 E_bond = 1.5734 E_angle = 1.0235 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.9958 -E_coul = 27080.9387 E_long = -31696.1599 Press = -709.9846 -Volume = 10796.8348 ----------------- Step 1620000 ----- CPU = 8873.1959 (sec) ---------------- -TotEng = -3316.0768 KinEng = 668.0686 Temp = 309.5624 -PotEng = -3984.1453 E_bond = 0.9456 E_angle = 1.6258 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5487 -E_coul = 26925.9483 E_long = -31695.2137 Press = 626.9706 -Volume = 10810.4393 ----------------- Step 1625000 ----- CPU = 8900.7353 (sec) ---------------- -TotEng = -3342.7688 KinEng = 656.4512 Temp = 304.1792 -PotEng = -3999.2200 E_bond = 1.1784 E_angle = 0.9931 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.8643 -E_coul = 26935.4661 E_long = -31692.7219 Press = -66.9268 -Volume = 10826.9779 ----------------- Step 1630000 ----- CPU = 8929.0921 (sec) ---------------- -TotEng = -3281.5441 KinEng = 631.3138 Temp = 292.5314 -PotEng = -3912.8579 E_bond = 0.5436 E_angle = 0.6959 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4376 -E_coul = 27046.0357 E_long = -31691.5707 Press = -228.8752 -Volume = 11075.7036 ----------------- Step 1635000 ----- CPU = 8956.8098 (sec) ---------------- -TotEng = -3360.2866 KinEng = 634.3611 Temp = 293.9434 -PotEng = -3994.6476 E_bond = 1.5110 E_angle = 1.6891 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2834 -E_coul = 26922.2460 E_long = -31694.3771 Press = 685.3301 -Volume = 10694.3640 ----------------- Step 1640000 ----- CPU = 8984.8581 (sec) ---------------- -TotEng = -3247.3076 KinEng = 664.8035 Temp = 308.0494 -PotEng = -3912.1111 E_bond = 0.6803 E_angle = 1.4078 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6627 -E_coul = 27067.9914 E_long = -31694.8533 Press = -339.4113 -Volume = 11092.9365 ----------------- Step 1645000 ----- CPU = 9013.3469 (sec) ---------------- -TotEng = -3313.8224 KinEng = 621.4748 Temp = 287.9723 -PotEng = -3935.2972 E_bond = 1.4286 E_angle = 1.7228 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.9785 -E_coul = 27051.2751 E_long = -31694.7022 Press = -698.4787 -Volume = 10979.3235 ----------------- Step 1650000 ----- CPU = 9041.2342 (sec) ---------------- -TotEng = -3264.2893 KinEng = 621.8758 Temp = 288.1581 -PotEng = -3886.1651 E_bond = 1.6386 E_angle = 1.3128 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.6751 -E_coul = 27105.6943 E_long = -31693.4859 Press = -117.6650 -Volume = 10868.6483 ----------------- Step 1655000 ----- CPU = 9069.1331 (sec) ---------------- -TotEng = -3350.7002 KinEng = 627.3520 Temp = 290.6956 -PotEng = -3978.0522 E_bond = 1.0978 E_angle = 1.6634 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.5394 -E_coul = 26903.8731 E_long = -31693.2259 Press = 1149.8018 -Volume = 10767.7849 ----------------- Step 1660000 ----- CPU = 9097.1683 (sec) ---------------- -TotEng = -3300.8983 KinEng = 653.9268 Temp = 303.0095 -PotEng = -3954.8251 E_bond = 0.5787 E_angle = 0.9436 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2698 -E_coul = 26971.6868 E_long = -31694.3039 Press = 195.3979 -Volume = 11111.2531 ----------------- Step 1665000 ----- CPU = 9125.2500 (sec) ---------------- -TotEng = -3317.7076 KinEng = 618.8083 Temp = 286.7367 -PotEng = -3936.5159 E_bond = 2.1286 E_angle = 0.2539 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1898 -E_coul = 27016.6783 E_long = -31694.7665 Press = 185.5275 -Volume = 10821.7829 ----------------- Step 1670000 ----- CPU = 9153.2414 (sec) ---------------- -TotEng = -3275.4009 KinEng = 661.7956 Temp = 306.6557 -PotEng = -3937.1965 E_bond = 0.1472 E_angle = 1.3350 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.4521 -E_coul = 27081.2173 E_long = -31692.3481 Press = -1127.7718 -Volume = 10952.1775 ----------------- Step 1675000 ----- CPU = 9181.0172 (sec) ---------------- -TotEng = -3253.7071 KinEng = 644.7644 Temp = 298.7639 -PotEng = -3898.4715 E_bond = 1.5530 E_angle = 1.0108 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.1698 -E_coul = 27072.4666 E_long = -31695.6717 Press = 531.9949 -Volume = 10646.9652 ----------------- Step 1680000 ----- CPU = 9208.7104 (sec) ---------------- -TotEng = -3309.4192 KinEng = 648.4211 Temp = 300.4584 -PotEng = -3957.8403 E_bond = 0.2980 E_angle = 1.3981 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7133 -E_coul = 27020.9373 E_long = -31692.1870 Press = -894.1767 -Volume = 10935.2317 ----------------- Step 1685000 ----- CPU = 9236.9312 (sec) ---------------- -TotEng = -3326.7692 KinEng = 616.1116 Temp = 285.4871 -PotEng = -3942.8809 E_bond = 1.8164 E_angle = 1.0263 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.8149 -E_coul = 26963.1055 E_long = -31695.6440 Press = 1003.2408 -Volume = 10938.0382 ----------------- Step 1690000 ----- CPU = 9264.4585 (sec) ---------------- -TotEng = -3288.8058 KinEng = 629.5446 Temp = 291.7116 -PotEng = -3918.3504 E_bond = 0.5300 E_angle = 0.7327 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.6837 -E_coul = 27020.1233 E_long = -31691.4201 Press = 725.9068 -Volume = 10711.3875 ----------------- Step 1695000 ----- CPU = 9292.2492 (sec) ---------------- -TotEng = -3300.2155 KinEng = 659.4407 Temp = 305.5645 -PotEng = -3959.6563 E_bond = 0.4229 E_angle = 0.7112 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2457 -E_coul = 26968.9555 E_long = -31692.9916 Press = 332.6153 -Volume = 10907.4769 +---------------- Step 1600000 ----- CPU = 17579.0757 (sec) ---------------- +TotEng = -3290.4637 KinEng = 634.2837 Temp = 293.9075 +PotEng = -3924.7474 E_bond = 1.9891 E_angle = 1.8368 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7487 +E_coul = 26993.9760 E_long = -31662.2980 Press = -297.3337 +Volume = 10931.4404 +---------------- Step 1605000 ----- CPU = 17630.9956 (sec) ---------------- +TotEng = -3328.5334 KinEng = 640.8239 Temp = 296.9380 +PotEng = -3969.3573 E_bond = 0.3304 E_angle = 5.0153 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.2939 +E_coul = 26941.8093 E_long = -31662.8062 Press = -57.2380 +Volume = 10992.2369 +---------------- Step 1610000 ----- CPU = 17682.1283 (sec) ---------------- +TotEng = -3289.6862 KinEng = 650.8662 Temp = 301.5913 +PotEng = -3940.5523 E_bond = 1.2119 E_angle = 0.8817 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.2663 +E_coul = 27016.6995 E_long = -31665.6118 Press = -932.3968 +Volume = 11229.2344 +---------------- Step 1615000 ----- CPU = 17733.4419 (sec) ---------------- +TotEng = -3324.6047 KinEng = 669.8124 Temp = 310.3704 +PotEng = -3994.4171 E_bond = 1.5388 E_angle = 2.5827 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.8599 +E_coul = 26850.4415 E_long = -31664.8400 Press = 690.3466 +Volume = 10903.4134 +---------------- Step 1620000 ----- CPU = 17783.8707 (sec) ---------------- +TotEng = -3311.1984 KinEng = 634.6972 Temp = 294.0991 +PotEng = -3945.8956 E_bond = 0.8101 E_angle = 2.6561 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.0229 +E_coul = 26905.9721 E_long = -31664.3568 Press = 1527.6077 +Volume = 10871.4407 +---------------- Step 1625000 ----- CPU = 17840.3821 (sec) ---------------- +TotEng = -3296.2127 KinEng = 629.0802 Temp = 291.4964 +PotEng = -3925.2929 E_bond = 0.6814 E_angle = 2.5645 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.4063 +E_coul = 26932.8542 E_long = -31663.7994 Press = 1306.4072 +Volume = 10857.4500 +---------------- Step 1630000 ----- CPU = 17896.0052 (sec) ---------------- +TotEng = -3325.0284 KinEng = 647.1653 Temp = 299.8765 +PotEng = -3972.1937 E_bond = 0.9159 E_angle = 1.4890 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.2605 +E_coul = 26971.7651 E_long = -31665.6241 Press = -617.0596 +Volume = 10958.6255 +---------------- Step 1635000 ----- CPU = 17950.8528 (sec) ---------------- +TotEng = -3321.5603 KinEng = 662.4284 Temp = 306.9489 +PotEng = -3983.9887 E_bond = 1.7857 E_angle = 3.2420 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.7471 +E_coul = 26911.3999 E_long = -31667.1634 Press = 450.4350 +Volume = 10942.0239 +---------------- Step 1640000 ----- CPU = 18006.0867 (sec) ---------------- +TotEng = -3347.9858 KinEng = 618.9742 Temp = 286.8135 +PotEng = -3966.9600 E_bond = 0.8667 E_angle = 3.5958 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.1756 +E_coul = 26967.6815 E_long = -31665.2796 Press = -806.7720 +Volume = 11085.0660 +---------------- Step 1645000 ----- CPU = 18062.7145 (sec) ---------------- +TotEng = -3376.7364 KinEng = 637.7885 Temp = 295.5315 +PotEng = -4014.5250 E_bond = 0.8495 E_angle = 1.3631 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 813.9390 +E_coul = 26835.2349 E_long = -31665.9115 Press = 720.2862 +Volume = 10947.5280 +---------------- Step 1650000 ----- CPU = 18117.1232 (sec) ---------------- +TotEng = -3293.4669 KinEng = 660.7421 Temp = 306.1675 +PotEng = -3954.2090 E_bond = 0.7517 E_angle = 2.1794 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2438 +E_coul = 26942.4515 E_long = -31662.8355 Press = 143.5960 +Volume = 11026.1928 +---------------- Step 1655000 ----- CPU = 18172.3952 (sec) ---------------- +TotEng = -3311.3092 KinEng = 639.7708 Temp = 296.4500 +PotEng = -3951.0800 E_bond = 0.3310 E_angle = 3.5923 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.2332 +E_coul = 26967.5536 E_long = -31664.7900 Press = 24.6095 +Volume = 10853.3628 +---------------- Step 1660000 ----- CPU = 18227.8337 (sec) ---------------- +TotEng = -3320.3599 KinEng = 671.0745 Temp = 310.9553 +PotEng = -3991.4344 E_bond = 0.6234 E_angle = 3.6471 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.8659 +E_coul = 26885.3852 E_long = -31663.9560 Press = 479.9177 +Volume = 11041.4126 +---------------- Step 1665000 ----- CPU = 18283.3607 (sec) ---------------- +TotEng = -3358.7583 KinEng = 623.9912 Temp = 289.1383 +PotEng = -3982.7495 E_bond = 0.6055 E_angle = 3.7835 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.9579 +E_coul = 26860.0023 E_long = -31666.0987 Press = 1113.2484 +Volume = 11003.4941 +---------------- Step 1670000 ----- CPU = 18338.1505 (sec) ---------------- +TotEng = -3234.9223 KinEng = 654.5953 Temp = 303.3193 +PotEng = -3889.5175 E_bond = 2.0997 E_angle = 0.8405 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5734 +E_coul = 27030.6653 E_long = -31656.6964 Press = -257.7265 +Volume = 11295.5669 +---------------- Step 1675000 ----- CPU = 18393.9923 (sec) ---------------- +TotEng = -3303.5668 KinEng = 651.8746 Temp = 302.0586 +PotEng = -3955.4413 E_bond = 2.2339 E_angle = 2.5119 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5430 +E_coul = 26963.5469 E_long = -31661.2771 Press = -191.0139 +Volume = 11029.0397 +---------------- Step 1680000 ----- CPU = 18449.9773 (sec) ---------------- +TotEng = -3287.7730 KinEng = 630.9716 Temp = 292.3728 +PotEng = -3918.7446 E_bond = 3.4109 E_angle = 2.3983 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.4503 +E_coul = 26930.0554 E_long = -31664.0595 Press = 2013.9867 +Volume = 10838.3954 +---------------- Step 1685000 ----- CPU = 18505.1093 (sec) ---------------- +TotEng = -3328.2469 KinEng = 592.6480 Temp = 274.6148 +PotEng = -3920.8950 E_bond = 0.3555 E_angle = 1.3324 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.5080 +E_coul = 27052.1942 E_long = -31662.2851 Press = -1395.5974 +Volume = 11248.5421 +---------------- Step 1690000 ----- CPU = 18560.3591 (sec) ---------------- +TotEng = -3302.2294 KinEng = 647.8491 Temp = 300.1933 +PotEng = -3950.0785 E_bond = 0.4839 E_angle = 3.6498 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.9586 +E_coul = 26942.6955 E_long = -31663.8663 Press = 718.8414 +Volume = 10880.2023 +---------------- Step 1695000 ----- CPU = 18617.5807 (sec) ---------------- +TotEng = -3361.7582 KinEng = 635.3362 Temp = 294.3952 +PotEng = -3997.0944 E_bond = 1.2211 E_angle = 3.7275 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1210 +E_coul = 26905.7419 E_long = -31666.9059 Press = 91.8398 +Volume = 10962.3521 adapt lambda = 0.15 q1 = -0.036 q2 = 0.009 ----------------- Step 1700000 ----- CPU = 9319.8595 (sec) ---------------- -TotEng = -3309.1481 KinEng = 652.7160 Temp = 302.4485 -PotEng = -3961.8640 E_bond = 1.2241 E_angle = 1.1766 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4230 -E_coul = 27005.0243 E_long = -31695.7120 Press = -38.4830 -Volume = 10805.5542 ----------------- Step 1705000 ----- CPU = 9345.8770 (sec) ---------------- -TotEng = -3294.9945 KinEng = 637.9100 Temp = 295.5878 -PotEng = -3932.9045 E_bond = 1.2484 E_angle = 0.7656 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.1756 -E_coul = 27043.8591 E_long = -31692.9533 Press = -704.2546 -Volume = 10962.0264 ----------------- Step 1710000 ----- CPU = 9371.5589 (sec) ---------------- -TotEng = -3321.9762 KinEng = 633.1118 Temp = 293.3645 -PotEng = -3955.0880 E_bond = 0.6824 E_angle = 1.4965 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.4353 -E_coul = 26976.0699 E_long = -31693.7721 Press = 423.3486 -Volume = 10820.5213 ----------------- Step 1715000 ----- CPU = 9397.6757 (sec) ---------------- -TotEng = -3300.0521 KinEng = 649.8249 Temp = 301.1088 -PotEng = -3949.8770 E_bond = 1.0138 E_angle = 0.8087 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4958 -E_coul = 27000.8518 E_long = -31694.0472 Press = 737.4936 -Volume = 10569.7458 ----------------- Step 1720000 ----- CPU = 9423.3273 (sec) ---------------- -TotEng = -3355.7806 KinEng = 619.0312 Temp = 286.8400 -PotEng = -3974.8118 E_bond = 1.1045 E_angle = 0.8439 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.7078 -E_coul = 26948.9336 E_long = -31694.4017 Press = -120.5541 -Volume = 11221.1150 ----------------- Step 1725000 ----- CPU = 9450.3480 (sec) ---------------- -TotEng = -3317.5418 KinEng = 654.4073 Temp = 303.2322 -PotEng = -3971.9490 E_bond = 0.6315 E_angle = 1.2353 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.7287 -E_coul = 26937.1858 E_long = -31691.7303 Press = 553.7391 -Volume = 10940.5987 ----------------- Step 1730000 ----- CPU = 9478.0708 (sec) ---------------- -TotEng = -3272.4070 KinEng = 655.0617 Temp = 303.5354 -PotEng = -3927.4686 E_bond = 1.7287 E_angle = 0.5403 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.1823 -E_coul = 26986.0496 E_long = -31692.9695 Press = 1088.0923 -Volume = 10838.7795 ----------------- Step 1735000 ----- CPU = 9506.0854 (sec) ---------------- -TotEng = -3304.3714 KinEng = 646.5847 Temp = 299.6074 -PotEng = -3950.9561 E_bond = 0.5396 E_angle = 1.1586 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.3805 -E_coul = 27054.6712 E_long = -31694.7061 Press = -1304.6824 -Volume = 11151.8469 ----------------- Step 1740000 ----- CPU = 9534.5596 (sec) ---------------- -TotEng = -3241.2292 KinEng = 679.6538 Temp = 314.9306 -PotEng = -3920.8830 E_bond = 0.8130 E_angle = 0.8125 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5916 -E_coul = 27057.4829 E_long = -31693.5830 Press = -354.5453 -Volume = 10990.5783 ----------------- Step 1745000 ----- CPU = 9562.8887 (sec) ---------------- -TotEng = -3273.2780 KinEng = 662.6984 Temp = 307.0740 -PotEng = -3935.9763 E_bond = 1.1023 E_angle = 1.6597 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.4264 -E_coul = 26999.2455 E_long = -31695.4103 Press = 294.3278 -Volume = 11142.4575 ----------------- Step 1750000 ----- CPU = 9591.0147 (sec) ---------------- -TotEng = -3303.4260 KinEng = 668.9457 Temp = 309.9688 -PotEng = -3972.3717 E_bond = 1.0004 E_angle = 0.8454 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.9453 -E_coul = 26946.0620 E_long = -31694.2248 Press = 545.4658 -Volume = 10933.1198 ----------------- Step 1755000 ----- CPU = 9619.2749 (sec) ---------------- -TotEng = -3300.9339 KinEng = 624.1870 Temp = 289.2290 -PotEng = -3925.1209 E_bond = 1.4277 E_angle = 0.5380 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.9949 -E_coul = 27047.2760 E_long = -31695.3574 Press = -312.8885 -Volume = 10888.2599 ----------------- Step 1760000 ----- CPU = 9647.5406 (sec) ---------------- -TotEng = -3244.7322 KinEng = 672.0653 Temp = 311.4143 -PotEng = -3916.7975 E_bond = 0.3596 E_angle = 0.4260 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 664.3163 -E_coul = 27113.4642 E_long = -31695.3635 Press = -1094.2782 -Volume = 10986.7235 ----------------- Step 1765000 ----- CPU = 9675.0456 (sec) ---------------- -TotEng = -3353.3926 KinEng = 631.1096 Temp = 292.4367 -PotEng = -3984.5022 E_bond = 1.6256 E_angle = 1.0877 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.2594 -E_coul = 26927.8180 E_long = -31692.2929 Press = 370.2214 -Volume = 10980.1018 ----------------- Step 1770000 ----- CPU = 9702.4806 (sec) ---------------- -TotEng = -3259.7322 KinEng = 662.6865 Temp = 307.0685 -PotEng = -3922.4187 E_bond = 0.1556 E_angle = 0.7784 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3951 -E_coul = 27017.4288 E_long = -31692.1767 Press = 463.0255 -Volume = 10871.8547 ----------------- Step 1775000 ----- CPU = 9730.5615 (sec) ---------------- -TotEng = -3317.4438 KinEng = 647.2289 Temp = 299.9059 -PotEng = -3964.6727 E_bond = 1.6656 E_angle = 0.5574 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.0622 -E_coul = 26977.0735 E_long = -31693.0314 Press = 222.9508 -Volume = 10776.1018 ----------------- Step 1780000 ----- CPU = 9758.3946 (sec) ---------------- -TotEng = -3438.1042 KinEng = 581.2978 Temp = 269.3555 -PotEng = -4019.4020 E_bond = 2.1546 E_angle = 0.3371 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.1081 -E_coul = 26887.1902 E_long = -31694.1921 Press = -136.2600 -Volume = 11100.8325 ----------------- Step 1785000 ----- CPU = 9785.8435 (sec) ---------------- -TotEng = -3399.5770 KinEng = 620.5203 Temp = 287.5300 -PotEng = -4020.0973 E_bond = 1.5093 E_angle = 0.2467 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.2938 -E_coul = 26892.0903 E_long = -31697.2374 Press = -351.1895 -Volume = 11259.0041 ----------------- Step 1790000 ----- CPU = 9813.4324 (sec) ---------------- -TotEng = -3345.4048 KinEng = 629.3299 Temp = 291.6121 -PotEng = -3974.7347 E_bond = 0.2266 E_angle = 1.2544 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.2166 -E_coul = 26984.1513 E_long = -31696.5836 Press = -417.5990 -Volume = 10897.4907 ----------------- Step 1795000 ----- CPU = 9841.3835 (sec) ---------------- -TotEng = -3391.3031 KinEng = 611.0670 Temp = 283.1496 -PotEng = -4002.3701 E_bond = 0.6882 E_angle = 0.7071 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.3859 -E_coul = 26915.5976 E_long = -31696.7489 Press = -18.1320 -Volume = 10980.6649 +---------------- Step 1700000 ----- CPU = 18674.6509 (sec) ---------------- +TotEng = -3277.5405 KinEng = 659.1624 Temp = 305.4355 +PotEng = -3936.7029 E_bond = 1.4642 E_angle = 2.0274 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0452 +E_coul = 26976.0090 E_long = -31663.2487 Press = 57.5246 +Volume = 11077.0291 +---------------- Step 1705000 ----- CPU = 18725.2319 (sec) ---------------- +TotEng = -3307.5420 KinEng = 642.4672 Temp = 297.6995 +PotEng = -3950.0091 E_bond = 2.0526 E_angle = 4.9705 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.8434 +E_coul = 26928.3539 E_long = -31663.2296 Press = 644.4847 +Volume = 10843.6433 +---------------- Step 1710000 ----- CPU = 18773.2225 (sec) ---------------- +TotEng = -3266.8077 KinEng = 667.9708 Temp = 309.5171 +PotEng = -3934.7785 E_bond = 1.6730 E_angle = 4.5532 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.7790 +E_coul = 26938.9490 E_long = -31662.7327 Press = 988.2583 +Volume = 10938.9740 +---------------- Step 1715000 ----- CPU = 18826.8044 (sec) ---------------- +TotEng = -3358.1590 KinEng = 627.4566 Temp = 290.7440 +PotEng = -3985.6155 E_bond = 1.7912 E_angle = 2.0000 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.5083 +E_coul = 26916.8869 E_long = -31663.8018 Press = -150.1011 +Volume = 11076.7667 +---------------- Step 1720000 ----- CPU = 18879.7473 (sec) ---------------- +TotEng = -3247.7920 KinEng = 636.1546 Temp = 294.7744 +PotEng = -3883.9466 E_bond = 0.8257 E_angle = 3.7628 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.1865 +E_coul = 27076.0780 E_long = -31661.7996 Press = -314.9070 +Volume = 10818.0274 +---------------- Step 1725000 ----- CPU = 18935.7141 (sec) ---------------- +TotEng = -3258.3019 KinEng = 651.7383 Temp = 301.9954 +PotEng = -3910.0402 E_bond = 0.8936 E_angle = 4.7888 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0479 +E_coul = 26989.6816 E_long = -31664.4521 Press = 276.9756 +Volume = 11148.6571 +---------------- Step 1730000 ----- CPU = 18988.9506 (sec) ---------------- +TotEng = -3339.7281 KinEng = 664.2647 Temp = 307.7998 +PotEng = -4003.9928 E_bond = 0.2385 E_angle = 1.5724 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.4309 +E_coul = 26936.3752 E_long = -31663.6098 Press = -1432.4207 +Volume = 11286.0652 +---------------- Step 1735000 ----- CPU = 19044.3816 (sec) ---------------- +TotEng = -3274.2206 KinEng = 640.8496 Temp = 296.9499 +PotEng = -3915.0701 E_bond = 0.8082 E_angle = 3.2068 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.2451 +E_coul = 26991.8409 E_long = -31665.1712 Press = 198.7401 +Volume = 10982.0429 +---------------- Step 1740000 ----- CPU = 19100.3203 (sec) ---------------- +TotEng = -3331.7232 KinEng = 622.7018 Temp = 288.5408 +PotEng = -3954.4249 E_bond = 0.3747 E_angle = 2.1465 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.6533 +E_coul = 26947.9213 E_long = -31661.5206 Press = -93.4941 +Volume = 10957.2960 +---------------- Step 1745000 ----- CPU = 19156.2022 (sec) ---------------- +TotEng = -3336.1574 KinEng = 671.8283 Temp = 311.3045 +PotEng = -4007.9858 E_bond = 0.9288 E_angle = 2.5118 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.2903 +E_coul = 26867.0439 E_long = -31667.7605 Press = 803.8872 +Volume = 10748.3336 +---------------- Step 1750000 ----- CPU = 19212.8227 (sec) ---------------- +TotEng = -3317.2650 KinEng = 635.3450 Temp = 294.3993 +PotEng = -3952.6100 E_bond = 0.1355 E_angle = 4.1939 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.5416 +E_coul = 26955.4265 E_long = -31663.9074 Press = 31.9096 +Volume = 11004.7944 +---------------- Step 1755000 ----- CPU = 19269.4211 (sec) ---------------- +TotEng = -3317.1888 KinEng = 633.7715 Temp = 293.6702 +PotEng = -3950.9603 E_bond = 1.0832 E_angle = 3.0166 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.2007 +E_coul = 26997.7788 E_long = -31666.0397 Press = -1006.8247 +Volume = 11012.8662 +---------------- Step 1760000 ----- CPU = 19324.9380 (sec) ---------------- +TotEng = -3366.1988 KinEng = 644.0693 Temp = 298.4419 +PotEng = -4010.2681 E_bond = 1.0172 E_angle = 4.9818 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.9737 +E_coul = 26879.3461 E_long = -31661.5869 Press = -130.1822 +Volume = 10911.0315 +---------------- Step 1765000 ----- CPU = 19380.1449 (sec) ---------------- +TotEng = -3381.1667 KinEng = 628.8473 Temp = 291.3884 +PotEng = -4010.0140 E_bond = 1.4546 E_angle = 1.9153 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1327 +E_coul = 26896.4458 E_long = -31665.9623 Press = -412.7580 +Volume = 10909.5183 +---------------- Step 1770000 ----- CPU = 19437.6500 (sec) ---------------- +TotEng = -3375.7017 KinEng = 598.1114 Temp = 277.1464 +PotEng = -3973.8131 E_bond = 1.5070 E_angle = 2.2778 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5833 +E_coul = 26913.3820 E_long = -31665.5632 Press = 310.6086 +Volume = 10854.8593 +---------------- Step 1775000 ----- CPU = 19494.5117 (sec) ---------------- +TotEng = -3317.7968 KinEng = 657.7611 Temp = 304.7862 +PotEng = -3975.5579 E_bond = 0.2594 E_angle = 2.8698 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.0395 +E_coul = 26976.7176 E_long = -31665.4442 Press = -829.2568 +Volume = 10970.4027 +---------------- Step 1780000 ----- CPU = 19550.4209 (sec) ---------------- +TotEng = -3299.9412 KinEng = 668.6730 Temp = 309.8425 +PotEng = -3968.6143 E_bond = 1.9034 E_angle = 2.9472 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3569 +E_coul = 26963.5719 E_long = -31664.3936 Press = -95.6780 +Volume = 10786.0129 +---------------- Step 1785000 ----- CPU = 19605.2793 (sec) ---------------- +TotEng = -3356.1235 KinEng = 608.0803 Temp = 281.7657 +PotEng = -3964.2038 E_bond = 1.6199 E_angle = 2.6177 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7674 +E_coul = 26930.7821 E_long = -31666.9909 Press = 633.3085 +Volume = 10813.3087 +---------------- Step 1790000 ----- CPU = 19660.0796 (sec) ---------------- +TotEng = -3325.1725 KinEng = 641.3761 Temp = 297.1939 +PotEng = -3966.5486 E_bond = 0.3661 E_angle = 1.7040 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9999 +E_coul = 26949.1124 E_long = -31660.7309 Press = 25.9161 +Volume = 10675.3364 +---------------- Step 1795000 ----- CPU = 19715.4847 (sec) ---------------- +TotEng = -3345.7824 KinEng = 635.2117 Temp = 294.3375 +PotEng = -3980.9942 E_bond = 0.8066 E_angle = 1.8357 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.5413 +E_coul = 26917.7261 E_long = -31666.9038 Press = 505.6751 +Volume = 10734.3636 adapt lambda = 0.1 q1 = -0.024 q2 = 0.006 ----------------- Step 1800000 ----- CPU = 9869.1712 (sec) ---------------- -TotEng = -3347.0349 KinEng = 651.6845 Temp = 301.9705 -PotEng = -3998.7194 E_bond = 0.6503 E_angle = 0.8473 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9263 -E_coul = 26912.4400 E_long = -31696.5833 Press = 709.3748 -Volume = 10839.0112 ----------------- Step 1805000 ----- CPU = 9895.1349 (sec) ---------------- -TotEng = -3309.6117 KinEng = 653.5042 Temp = 302.8137 -PotEng = -3963.1159 E_bond = 0.8035 E_angle = 0.4594 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.4541 -E_coul = 26932.9873 E_long = -31692.8202 Press = 1475.1309 -Volume = 10657.5715 ----------------- Step 1810000 ----- CPU = 9921.1006 (sec) ---------------- -TotEng = -3270.4005 KinEng = 643.6039 Temp = 298.2262 -PotEng = -3914.0045 E_bond = 0.9671 E_angle = 0.5689 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5501 -E_coul = 27002.8067 E_long = -31692.8973 Press = 764.1031 -Volume = 11026.0848 ----------------- Step 1815000 ----- CPU = 9946.5370 (sec) ---------------- -TotEng = -3305.2940 KinEng = 638.0770 Temp = 295.6652 -PotEng = -3943.3710 E_bond = 0.6644 E_angle = 0.5884 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0541 -E_coul = 27018.2812 E_long = -31695.9591 Press = -152.1781 -Volume = 10968.6913 ----------------- Step 1820000 ----- CPU = 9972.6725 (sec) ---------------- -TotEng = -3311.2948 KinEng = 640.7117 Temp = 296.8861 -PotEng = -3952.0065 E_bond = 0.5235 E_angle = 0.4325 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 846.7684 -E_coul = 26891.6744 E_long = -31691.4053 Press = 1916.1600 -Volume = 10977.9854 ----------------- Step 1825000 ----- CPU = 10000.8591 (sec) ---------------- -TotEng = -3301.4206 KinEng = 639.4269 Temp = 296.2907 -PotEng = -3940.8475 E_bond = 1.1526 E_angle = 0.7109 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1189 -E_coul = 26992.4288 E_long = -31695.2586 Press = 305.0582 -Volume = 10873.4640 ----------------- Step 1830000 ----- CPU = 10028.6796 (sec) ---------------- -TotEng = -3276.5336 KinEng = 680.1718 Temp = 315.1706 -PotEng = -3956.7054 E_bond = 1.7491 E_angle = 0.7564 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.5473 -E_coul = 26977.4424 E_long = -31695.2007 Press = 254.7271 -Volume = 10937.9890 ----------------- Step 1835000 ----- CPU = 10057.4080 (sec) ---------------- -TotEng = -3382.9922 KinEng = 610.1130 Temp = 282.7076 -PotEng = -3993.1053 E_bond = 1.3903 E_angle = 0.6157 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3590 -E_coul = 26917.0639 E_long = -31694.5341 Press = 377.3641 -Volume = 10908.6038 ----------------- Step 1840000 ----- CPU = 10085.3858 (sec) ---------------- -TotEng = -3331.4987 KinEng = 630.0168 Temp = 291.9303 -PotEng = -3961.5155 E_bond = 1.2377 E_angle = 0.4966 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.6065 -E_coul = 27046.0740 E_long = -31696.9303 Press = -945.1097 -Volume = 10856.6786 ----------------- Step 1845000 ----- CPU = 10113.2220 (sec) ---------------- -TotEng = -3313.0010 KinEng = 629.7812 Temp = 291.8212 -PotEng = -3942.7821 E_bond = 1.0912 E_angle = 1.1634 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9050 -E_coul = 27000.0891 E_long = -31697.0309 Press = 122.6129 -Volume = 11073.6072 ----------------- Step 1850000 ----- CPU = 10141.8617 (sec) ---------------- -TotEng = -3289.7438 KinEng = 651.1429 Temp = 301.7196 -PotEng = -3940.8868 E_bond = 1.3044 E_angle = 0.3068 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.4581 -E_coul = 27031.8286 E_long = -31697.7847 Press = -190.3337 -Volume = 10869.5661 ----------------- Step 1855000 ----- CPU = 10169.6799 (sec) ---------------- -TotEng = -3287.9622 KinEng = 637.2101 Temp = 295.2635 -PotEng = -3925.1723 E_bond = 1.4071 E_angle = 0.7430 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.4194 -E_coul = 26975.9623 E_long = -31697.7041 Press = 1449.4967 -Volume = 10839.2812 ----------------- Step 1860000 ----- CPU = 10197.3744 (sec) ---------------- -TotEng = -3330.3482 KinEng = 656.6235 Temp = 304.2591 -PotEng = -3986.9716 E_bond = 1.9704 E_angle = 0.6207 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.0532 -E_coul = 26939.3300 E_long = -31692.9460 Press = 257.5119 -Volume = 10929.9502 ----------------- Step 1865000 ----- CPU = 10224.9177 (sec) ---------------- -TotEng = -3358.0468 KinEng = 639.8720 Temp = 296.4970 -PotEng = -3997.9188 E_bond = 1.7859 E_angle = 0.7235 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.4079 -E_coul = 26906.9449 E_long = -31696.7809 Press = 606.8042 -Volume = 10891.0017 ----------------- Step 1870000 ----- CPU = 10252.6168 (sec) ---------------- -TotEng = -3307.0336 KinEng = 639.8066 Temp = 296.4666 -PotEng = -3946.8402 E_bond = 1.5260 E_angle = 0.6484 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.2406 -E_coul = 26961.4956 E_long = -31693.7507 Press = 958.7679 -Volume = 10767.6475 ----------------- Step 1875000 ----- CPU = 10280.9454 (sec) ---------------- -TotEng = -3262.6682 KinEng = 633.0086 Temp = 293.3167 -PotEng = -3895.6767 E_bond = 2.3357 E_angle = 0.8416 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.7952 -E_coul = 27068.0017 E_long = -31692.6510 Press = 99.6303 -Volume = 11027.6060 ----------------- Step 1880000 ----- CPU = 10308.6905 (sec) ---------------- -TotEng = -3334.6543 KinEng = 630.2332 Temp = 292.0306 -PotEng = -3964.8874 E_bond = 1.6438 E_angle = 0.6889 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.2938 -E_coul = 27027.7180 E_long = -31695.2319 Press = -878.2856 -Volume = 10808.0121 ----------------- Step 1885000 ----- CPU = 10336.2586 (sec) ---------------- -TotEng = -3298.6546 KinEng = 640.3712 Temp = 296.7283 -PotEng = -3939.0258 E_bond = 1.3871 E_angle = 0.5255 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.2561 -E_coul = 26999.8288 E_long = -31694.0233 Press = 228.1861 -Volume = 11064.2807 ----------------- Step 1890000 ----- CPU = 10363.9760 (sec) ---------------- -TotEng = -3333.8996 KinEng = 641.3522 Temp = 297.1828 -PotEng = -3975.2518 E_bond = 0.5412 E_angle = 1.4360 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4028 -E_coul = 26963.3622 E_long = -31695.9940 Press = -10.8904 -Volume = 10868.6574 ----------------- Step 1895000 ----- CPU = 10391.5578 (sec) ---------------- -TotEng = -3284.5734 KinEng = 634.4834 Temp = 294.0000 -PotEng = -3919.0567 E_bond = 1.8230 E_angle = 1.3661 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.4416 -E_coul = 27056.8328 E_long = -31693.5202 Press = -189.8063 -Volume = 10836.1757 +---------------- Step 1800000 ----- CPU = 19771.5791 (sec) ---------------- +TotEng = -3306.0640 KinEng = 647.5910 Temp = 300.0737 +PotEng = -3953.6550 E_bond = 0.3161 E_angle = 0.5921 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.4484 +E_coul = 26963.2377 E_long = -31663.2492 Press = -543.3128 +Volume = 11249.4872 +---------------- Step 1805000 ----- CPU = 19822.4741 (sec) ---------------- +TotEng = -3379.5686 KinEng = 642.3619 Temp = 297.6507 +PotEng = -4021.9305 E_bond = 0.3774 E_angle = 3.6428 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 817.2374 +E_coul = 26823.9208 E_long = -31667.1090 Press = 845.6310 +Volume = 10868.0649 +---------------- Step 1810000 ----- CPU = 19874.3932 (sec) ---------------- +TotEng = -3375.5355 KinEng = 661.3615 Temp = 306.4545 +PotEng = -4036.8970 E_bond = 0.4001 E_angle = 2.6194 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.3208 +E_coul = 26808.0705 E_long = -31663.3078 Press = 1197.8668 +Volume = 10714.4454 +---------------- Step 1815000 ----- CPU = 19925.4464 (sec) ---------------- +TotEng = -3289.9615 KinEng = 624.9948 Temp = 289.6033 +PotEng = -3914.9563 E_bond = 1.1846 E_angle = 2.9408 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5218 +E_coul = 27000.9648 E_long = -31664.5683 Press = -29.1940 +Volume = 11003.0792 +---------------- Step 1820000 ----- CPU = 19977.1522 (sec) ---------------- +TotEng = -3296.9942 KinEng = 649.4757 Temp = 300.9470 +PotEng = -3946.4699 E_bond = 0.5780 E_angle = 1.9238 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7797 +E_coul = 26953.5790 E_long = -31663.3304 Press = 542.7022 +Volume = 10913.1981 +---------------- Step 1825000 ----- CPU = 20033.2725 (sec) ---------------- +TotEng = -3299.0200 KinEng = 639.1004 Temp = 296.1394 +PotEng = -3938.1205 E_bond = 1.0838 E_angle = 3.9874 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5791 +E_coul = 26948.2272 E_long = -31663.9979 Press = 379.8963 +Volume = 11031.4476 +---------------- Step 1830000 ----- CPU = 20088.7287 (sec) ---------------- +TotEng = -3228.6574 KinEng = 649.2485 Temp = 300.8417 +PotEng = -3877.9059 E_bond = 0.5107 E_angle = 4.5122 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6647 +E_coul = 27057.7189 E_long = -31665.3124 Press = 264.8675 +Volume = 10931.5607 +---------------- Step 1835000 ----- CPU = 20144.8762 (sec) ---------------- +TotEng = -3248.4805 KinEng = 666.8662 Temp = 309.0052 +PotEng = -3915.3467 E_bond = 1.8159 E_angle = 1.4881 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.5027 +E_coul = 27016.8834 E_long = -31664.0368 Press = -339.7849 +Volume = 11163.0547 +---------------- Step 1840000 ----- CPU = 20199.4581 (sec) ---------------- +TotEng = -3217.3798 KinEng = 658.8960 Temp = 305.3121 +PotEng = -3876.2758 E_bond = 1.3104 E_angle = 3.9732 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.5679 +E_coul = 27061.0144 E_long = -31662.1416 Press = 161.3510 +Volume = 10876.8239 +---------------- Step 1845000 ----- CPU = 20255.5748 (sec) ---------------- +TotEng = -3303.4333 KinEng = 653.8165 Temp = 302.9584 +PotEng = -3957.2498 E_bond = 0.4361 E_angle = 3.7826 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.8849 +E_coul = 26983.3556 E_long = -31664.7089 Press = -151.3585 +Volume = 10836.9030 +---------------- Step 1850000 ----- CPU = 20311.6245 (sec) ---------------- +TotEng = -3320.8708 KinEng = 649.1417 Temp = 300.7922 +PotEng = -3970.0125 E_bond = 0.3916 E_angle = 4.0102 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8166 +E_coul = 26934.5095 E_long = -31662.7403 Press = -261.2857 +Volume = 11197.0008 +---------------- Step 1855000 ----- CPU = 20366.6412 (sec) ---------------- +TotEng = -3316.5180 KinEng = 658.6286 Temp = 305.1882 +PotEng = -3975.1466 E_bond = 1.3811 E_angle = 4.1312 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6905 +E_coul = 26928.4278 E_long = -31664.7773 Press = 457.7984 +Volume = 10739.1705 +---------------- Step 1860000 ----- CPU = 20423.0918 (sec) ---------------- +TotEng = -3328.4550 KinEng = 628.9934 Temp = 291.4561 +PotEng = -3957.4484 E_bond = 1.3900 E_angle = 0.3459 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.5963 +E_coul = 26981.8034 E_long = -31661.5840 Press = -462.5291 +Volume = 10905.0638 +---------------- Step 1865000 ----- CPU = 20478.2677 (sec) ---------------- +TotEng = -3305.4749 KinEng = 649.4227 Temp = 300.9224 +PotEng = -3954.8976 E_bond = 0.8755 E_angle = 3.8434 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1944 +E_coul = 26953.6980 E_long = -31665.5090 Press = 312.4622 +Volume = 10868.5436 +---------------- Step 1870000 ----- CPU = 20534.6720 (sec) ---------------- +TotEng = -3223.0816 KinEng = 640.3838 Temp = 296.7341 +PotEng = -3863.4655 E_bond = 0.7833 E_angle = 2.9198 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 666.9942 +E_coul = 27129.1471 E_long = -31663.3099 Press = -1012.4376 +Volume = 11020.1071 +---------------- Step 1875000 ----- CPU = 20589.7579 (sec) ---------------- +TotEng = -3258.3752 KinEng = 666.1463 Temp = 308.6717 +PotEng = -3924.5216 E_bond = 1.0534 E_angle = 5.0131 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3630 +E_coul = 27011.3262 E_long = -31659.2773 Press = -669.7139 +Volume = 11064.4089 +---------------- Step 1880000 ----- CPU = 20645.1983 (sec) ---------------- +TotEng = -3321.3635 KinEng = 645.6168 Temp = 299.1589 +PotEng = -3966.9803 E_bond = 1.4878 E_angle = 3.7574 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.4190 +E_coul = 26946.8675 E_long = -31665.5120 Press = -2.9620 +Volume = 11000.5658 +---------------- Step 1885000 ----- CPU = 20701.0450 (sec) ---------------- +TotEng = -3287.2327 KinEng = 640.6946 Temp = 296.8781 +PotEng = -3927.9272 E_bond = 1.1125 E_angle = 4.3211 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 826.4972 +E_coul = 26904.4578 E_long = -31664.3159 Press = 1444.3865 +Volume = 10950.5403 +---------------- Step 1890000 ----- CPU = 20757.6996 (sec) ---------------- +TotEng = -3379.1208 KinEng = 648.4104 Temp = 300.4534 +PotEng = -4027.5312 E_bond = 0.6097 E_angle = 2.8556 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.4050 +E_coul = 26945.6053 E_long = -31666.0067 Press = -1262.0361 +Volume = 10593.2926 +---------------- Step 1895000 ----- CPU = 20813.8072 (sec) ---------------- +TotEng = -3333.3206 KinEng = 655.4596 Temp = 303.7198 +PotEng = -3988.7803 E_bond = 0.5395 E_angle = 4.4535 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1324 +E_coul = 26926.7066 E_long = -31664.6122 Press = -250.3400 +Volume = 10779.0175 adapt lambda = 0.05 q1 = -0.012 q2 = 0.003 ----------------- Step 1900000 ----- CPU = 10419.4377 (sec) ---------------- -TotEng = -3340.7722 KinEng = 612.1878 Temp = 283.6690 -PotEng = -3952.9600 E_bond = 1.1021 E_angle = 1.1174 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.5048 -E_coul = 27032.7959 E_long = -31692.4803 Press = -742.0718 -Volume = 10965.7934 ----------------- Step 1905000 ----- CPU = 10446.2270 (sec) ---------------- -TotEng = -3257.4569 KinEng = 670.4707 Temp = 310.6754 -PotEng = -3927.9276 E_bond = 1.8840 E_angle = 1.2782 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7174 -E_coul = 27002.3144 E_long = -31694.1216 Press = 552.4639 -Volume = 10944.5452 ----------------- Step 1910000 ----- CPU = 10472.4013 (sec) ---------------- -TotEng = -3348.9003 KinEng = 641.9619 Temp = 297.4654 -PotEng = -3990.8623 E_bond = 0.1772 E_angle = 0.5546 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.7291 -E_coul = 26898.9116 E_long = -31696.2348 Press = 1329.2372 -Volume = 10740.9392 ----------------- Step 1915000 ----- CPU = 10498.6277 (sec) ---------------- -TotEng = -3262.5910 KinEng = 678.8519 Temp = 314.5590 -PotEng = -3941.4429 E_bond = 1.7010 E_angle = 0.7428 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4975 -E_coul = 26990.9750 E_long = -31694.3592 Press = 936.8117 -Volume = 10689.1874 ----------------- Step 1920000 ----- CPU = 10524.7803 (sec) ---------------- -TotEng = -3317.0347 KinEng = 640.8856 Temp = 296.9666 -PotEng = -3957.9203 E_bond = 0.5548 E_angle = 1.1697 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.2388 -E_coul = 27061.8901 E_long = -31691.7736 Press = -1506.4688 -Volume = 11053.9327 ----------------- Step 1925000 ----- CPU = 10552.3627 (sec) ---------------- -TotEng = -3288.4613 KinEng = 616.8887 Temp = 285.8472 -PotEng = -3905.3500 E_bond = 1.2432 E_angle = 0.7815 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.7944 -E_coul = 27098.5591 E_long = -31694.7282 Press = -696.2575 -Volume = 10864.1484 ----------------- Step 1930000 ----- CPU = 10580.2217 (sec) ---------------- -TotEng = -3229.4423 KinEng = 637.0457 Temp = 295.1874 -PotEng = -3866.4880 E_bond = 1.2426 E_angle = 1.0901 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0961 -E_coul = 27090.0398 E_long = -31691.9568 Press = 349.0067 -Volume = 11064.1277 ----------------- Step 1935000 ----- CPU = 10608.4143 (sec) ---------------- -TotEng = -3315.6909 KinEng = 616.5505 Temp = 285.6905 -PotEng = -3932.2414 E_bond = 0.2956 E_angle = 0.9786 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.8529 -E_coul = 27054.0130 E_long = -31695.3816 Press = -613.4715 -Volume = 11073.8001 ----------------- Step 1940000 ----- CPU = 10636.8649 (sec) ---------------- -TotEng = -3261.0461 KinEng = 637.8521 Temp = 295.5610 -PotEng = -3898.8982 E_bond = 1.0795 E_angle = 1.4805 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.4983 -E_coul = 27091.2752 E_long = -31692.2317 Press = -400.8613 -Volume = 11038.6609 ----------------- Step 1945000 ----- CPU = 10664.8018 (sec) ---------------- -TotEng = -3265.6697 KinEng = 658.2277 Temp = 305.0024 -PotEng = -3923.8975 E_bond = 0.5368 E_angle = 1.2174 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.2241 -E_coul = 27028.3227 E_long = -31689.1984 Press = 363.0319 -Volume = 10793.1396 ----------------- Step 1950000 ----- CPU = 10692.8209 (sec) ---------------- -TotEng = -3303.6923 KinEng = 659.0446 Temp = 305.3810 -PotEng = -3962.7369 E_bond = 1.2993 E_angle = 0.8733 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3106 -E_coul = 27002.6568 E_long = -31694.8769 Press = -118.7128 -Volume = 10727.2248 ----------------- Step 1955000 ----- CPU = 10720.4004 (sec) ---------------- -TotEng = -3310.0862 KinEng = 672.6446 Temp = 311.6828 -PotEng = -3982.7308 E_bond = 1.5408 E_angle = 0.7557 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6525 -E_coul = 26974.5776 E_long = -31694.2573 Press = 83.5884 -Volume = 10769.8472 ----------------- Step 1960000 ----- CPU = 10748.8661 (sec) ---------------- -TotEng = -3340.7314 KinEng = 646.3661 Temp = 299.5061 -PotEng = -3987.0974 E_bond = 0.4475 E_angle = 0.5082 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.1982 -E_coul = 26983.0039 E_long = -31698.2551 Press = -464.9030 -Volume = 10913.3865 ----------------- Step 1965000 ----- CPU = 10776.4155 (sec) ---------------- -TotEng = -3292.4360 KinEng = 635.1730 Temp = 294.3196 -PotEng = -3927.6089 E_bond = 2.3672 E_angle = 0.3545 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.5113 -E_coul = 27006.8838 E_long = -31695.7257 Press = 237.8672 -Volume = 11017.4316 ----------------- Step 1970000 ----- CPU = 10804.6197 (sec) ---------------- -TotEng = -3327.0402 KinEng = 639.7094 Temp = 296.4216 -PotEng = -3966.7497 E_bond = 2.3892 E_angle = 0.9228 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.1526 -E_coul = 27001.7200 E_long = -31694.9343 Press = -853.8948 -Volume = 10903.0780 ----------------- Step 1975000 ----- CPU = 10832.4512 (sec) ---------------- -TotEng = -3306.1302 KinEng = 612.3967 Temp = 283.7658 -PotEng = -3918.5269 E_bond = 0.3173 E_angle = 0.3563 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.3342 -E_coul = 27088.5416 E_long = -31696.0764 Press = -1107.9987 -Volume = 11177.2929 ----------------- Step 1980000 ----- CPU = 10860.5368 (sec) ---------------- -TotEng = -3261.2720 KinEng = 641.0701 Temp = 297.0521 -PotEng = -3902.3421 E_bond = 1.3948 E_angle = 0.7233 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 666.2835 -E_coul = 27123.6189 E_long = -31694.3626 Press = -1241.0354 -Volume = 11193.4349 ----------------- Step 1985000 ----- CPU = 10888.3702 (sec) ---------------- -TotEng = -3315.3221 KinEng = 636.4179 Temp = 294.8964 -PotEng = -3951.7400 E_bond = 1.7347 E_angle = 0.6400 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0718 -E_coul = 26992.0020 E_long = -31697.1885 Press = 156.5247 -Volume = 11046.2312 ----------------- Step 1990000 ----- CPU = 10916.1589 (sec) ---------------- -TotEng = -3339.7769 KinEng = 634.6947 Temp = 294.0979 -PotEng = -3974.4716 E_bond = 0.4911 E_angle = 0.6085 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.3525 -E_coul = 26949.4851 E_long = -31693.4088 Press = 350.3066 -Volume = 10911.5848 ----------------- Step 1995000 ----- CPU = 10944.4763 (sec) ---------------- -TotEng = -3313.8312 KinEng = 621.9261 Temp = 288.1814 -PotEng = -3935.7573 E_bond = 0.5607 E_angle = 0.7331 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.6502 -E_coul = 26961.7293 E_long = -31695.4306 Press = 1233.2052 -Volume = 10833.6584 +---------------- Step 1900000 ----- CPU = 20870.2779 (sec) ---------------- +TotEng = -3342.1276 KinEng = 605.2832 Temp = 280.4696 +PotEng = -3947.4108 E_bond = 1.2204 E_angle = 5.0066 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 822.2691 +E_coul = 26887.8379 E_long = -31663.7449 Press = 1524.3238 +Volume = 10842.7961 +---------------- Step 1905000 ----- CPU = 20922.7065 (sec) ---------------- +TotEng = -3263.8352 KinEng = 659.7057 Temp = 305.6873 +PotEng = -3923.5408 E_bond = 0.4352 E_angle = 4.0497 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2896 +E_coul = 26983.9643 E_long = -31662.2796 Press = 605.4643 +Volume = 10757.6605 +---------------- Step 1910000 ----- CPU = 20974.8464 (sec) ---------------- +TotEng = -3278.4378 KinEng = 652.4514 Temp = 302.3259 +PotEng = -3930.8893 E_bond = 0.6387 E_angle = 5.6283 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.8375 +E_coul = 26969.6103 E_long = -31663.6041 Press = 630.4573 +Volume = 10840.6821 +---------------- Step 1915000 ----- CPU = 21026.7008 (sec) ---------------- +TotEng = -3343.4429 KinEng = 656.9776 Temp = 304.4232 +PotEng = -4000.4206 E_bond = 0.5653 E_angle = 4.7397 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.6075 +E_coul = 26867.8587 E_long = -31664.1918 Press = 206.1717 +Volume = 10921.4460 +---------------- Step 1920000 ----- CPU = 21077.4452 (sec) ---------------- +TotEng = -3325.5846 KinEng = 654.9902 Temp = 303.5023 +PotEng = -3980.5748 E_bond = 2.5867 E_angle = 2.2154 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6387 +E_coul = 26944.6894 E_long = -31659.7050 Press = -935.2154 +Volume = 10962.6179 +---------------- Step 1925000 ----- CPU = 21131.1492 (sec) ---------------- +TotEng = -3361.2441 KinEng = 610.5524 Temp = 282.9111 +PotEng = -3971.7965 E_bond = 1.6878 E_angle = 1.9786 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3554 +E_coul = 26923.9847 E_long = -31665.8030 Press = 41.6015 +Volume = 11008.1245 +---------------- Step 1930000 ----- CPU = 21186.3545 (sec) ---------------- +TotEng = -3264.4805 KinEng = 649.0246 Temp = 300.7380 +PotEng = -3913.5051 E_bond = 2.0256 E_angle = 4.3985 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7447 +E_coul = 27022.2198 E_long = -31665.8937 Press = 76.4740 +Volume = 10883.8729 +---------------- Step 1935000 ----- CPU = 21241.7869 (sec) ---------------- +TotEng = -3335.1813 KinEng = 626.1095 Temp = 290.1198 +PotEng = -3961.2908 E_bond = 2.0371 E_angle = 1.5029 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.0927 +E_coul = 26945.3669 E_long = -31665.2903 Press = -213.0496 +Volume = 11009.2569 +---------------- Step 1940000 ----- CPU = 21297.7878 (sec) ---------------- +TotEng = -3364.2681 KinEng = 604.9479 Temp = 280.3142 +PotEng = -3969.2160 E_bond = 0.6206 E_angle = 4.4551 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.4234 +E_coul = 26912.9664 E_long = -31664.6816 Press = 356.2305 +Volume = 10945.4759 +---------------- Step 1945000 ----- CPU = 21352.5642 (sec) ---------------- +TotEng = -3263.3773 KinEng = 677.7307 Temp = 314.0395 +PotEng = -3941.1080 E_bond = 0.8449 E_angle = 3.6282 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.8720 +E_coul = 27033.2333 E_long = -31665.6864 Press = -724.8834 +Volume = 10955.2074 +---------------- Step 1950000 ----- CPU = 21409.8578 (sec) ---------------- +TotEng = -3310.7685 KinEng = 641.2021 Temp = 297.1133 +PotEng = -3951.9706 E_bond = 1.4312 E_angle = 0.8353 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9138 +E_coul = 27008.4309 E_long = -31662.5817 Press = -1124.8593 +Volume = 11007.5408 +---------------- Step 1955000 ----- CPU = 21465.4256 (sec) ---------------- +TotEng = -3322.0777 KinEng = 668.3289 Temp = 309.6830 +PotEng = -3990.4066 E_bond = 0.7167 E_angle = 4.7117 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.5990 +E_coul = 26876.9239 E_long = -31663.3579 Press = 612.5248 +Volume = 10967.9098 +---------------- Step 1960000 ----- CPU = 21520.7938 (sec) ---------------- +TotEng = -3309.2113 KinEng = 656.1540 Temp = 304.0416 +PotEng = -3965.3653 E_bond = 1.0790 E_angle = 1.1433 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.6968 +E_coul = 26924.3268 E_long = -31663.6113 Press = 172.1668 +Volume = 11090.8842 +---------------- Step 1965000 ----- CPU = 21576.5632 (sec) ---------------- +TotEng = -3286.0807 KinEng = 681.2442 Temp = 315.6676 +PotEng = -3967.3250 E_bond = 1.1179 E_angle = 2.3449 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7612 +E_coul = 26926.5623 E_long = -31665.1112 Press = 860.9468 +Volume = 10542.8407 +---------------- Step 1970000 ----- CPU = 21631.8372 (sec) ---------------- +TotEng = -3201.5711 KinEng = 674.6630 Temp = 312.6180 +PotEng = -3876.2341 E_bond = 0.3835 E_angle = 3.7961 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4928 +E_coul = 27053.3884 E_long = -31660.2949 Press = -34.4229 +Volume = 11028.3727 +---------------- Step 1975000 ----- CPU = 21686.2616 (sec) ---------------- +TotEng = -3341.2522 KinEng = 620.8443 Temp = 287.6801 +PotEng = -3962.0965 E_bond = 0.4086 E_angle = 3.3545 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6069 +E_coul = 26981.5227 E_long = -31661.9892 Press = -786.5663 +Volume = 10967.9502 +---------------- Step 1980000 ----- CPU = 21741.1863 (sec) ---------------- +TotEng = -3356.9101 KinEng = 653.1698 Temp = 302.6588 +PotEng = -4010.0799 E_bond = 2.7772 E_angle = 1.4362 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.8995 +E_coul = 26884.4380 E_long = -31667.6308 Press = -416.6091 +Volume = 11050.0587 +---------------- Step 1985000 ----- CPU = 21798.2238 (sec) ---------------- +TotEng = -3357.1642 KinEng = 647.9748 Temp = 300.2515 +PotEng = -4005.1389 E_bond = 1.4281 E_angle = 3.3403 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7547 +E_coul = 26893.4688 E_long = -31665.1309 Press = 186.5038 +Volume = 10707.2452 +---------------- Step 1990000 ----- CPU = 21853.9952 (sec) ---------------- +TotEng = -3380.8066 KinEng = 627.8377 Temp = 290.9206 +PotEng = -4008.6443 E_bond = 0.7221 E_angle = 3.1707 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.9034 +E_coul = 26919.1039 E_long = -31665.5444 Press = -1068.4474 +Volume = 11026.7485 +---------------- Step 1995000 ----- CPU = 21909.4965 (sec) ---------------- +TotEng = -3329.7316 KinEng = 637.6888 Temp = 295.4853 +PotEng = -3967.4204 E_bond = 1.1799 E_angle = 2.0628 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.8259 +E_coul = 26970.1476 E_long = -31664.6365 Press = -224.8194 +Volume = 10812.1309 adapt lambda = 0 q1 = -0 q2 = 0 ----------------- Step 2000000 ----- CPU = 10972.0886 (sec) ---------------- -TotEng = -3295.6022 KinEng = 661.1299 Temp = 306.3472 -PotEng = -3956.7321 E_bond = 1.2693 E_angle = 0.8105 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.8149 -E_coul = 26984.9878 E_long = -31693.6146 Press = 627.0608 -Volume = 10755.0226 -Loop time of 10972.1 on 12 procs (12 MPI x 1 OpenMP) for 2000000 steps with 1085 atoms +---------------- Step 2000000 ----- CPU = 21964.7311 (sec) ---------------- +TotEng = -3336.7667 KinEng = 618.0878 Temp = 286.4028 +PotEng = -3954.8545 E_bond = 1.0415 E_angle = 2.3742 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4424 +E_coul = 26935.2999 E_long = -31666.0124 Press = -137.5629 +Volume = 11143.2691 +Loop time of 21964.7 on 8 procs for 2000000 steps with 1085 atoms -Pair time (%) = 7363.91 (67.1149) -Bond time (%) = 1.50831 (0.0137468) -Kspce time (%) = 1809.33 (16.4903) -Neigh time (%) = 139.224 (1.2689) -Comm time (%) = 637.134 (5.80686) -Outpt time (%) = 0.0589488 (0.000537262) -Other time (%) = 1020.92 (9.30471) +Performance: 7.867 ns/day, 3.051 hours/ns, 91.055 timesteps/s +98.0% CPU use with 8 MPI tasks x 1 OpenMP threads -Nlocal: 90.4167 ave 104 max 78 min -Histogram: 1 1 0 2 3 2 0 2 0 1 -Nghost: 3967.25 ave 4032 max 3903 min -Histogram: 2 1 0 3 0 0 1 2 2 1 -Neighs: 35076 ave 40309 max 29087 min -Histogram: 1 0 1 1 5 0 0 1 1 2 +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 14279 | 16153 | 17880 | 910.9 | 73.54 +Bond | 2.5347 | 2.8059 | 3.1082 | 13.0 | 0.01 +Kspace | 2140.8 | 3870.9 | 5745.9 |1862.1 | 17.62 +Neigh | 338.44 | 338.55 | 338.71 | 0.5 | 1.54 +Comm | 554.75 | 576.97 | 653.89 | 126.3 | 2.63 +Output | 0.099457 | 0.10079 | 0.1098 | 1.1 | 0.00 +Modify | 670.55 | 896.25 | 944.22 | 287.8 | 4.08 +Other | | 126.4 | | | 0.58 -Total # of neighbors = 420912 -Ave neighs/atom = 387.937 -Ave special neighs/atom = 2.00922 -Neighbor list builds = 80745 +Nlocal: 135.625 ave 147 max 129 min +Histogram: 2 1 1 1 0 2 0 0 0 1 +Nghost: 4325.00 ave 4397 max 4285 min +Histogram: 2 1 0 2 1 1 0 0 0 1 +Neighs: 1.25000 ave 7 max 0 min +Histogram: 6 0 0 0 1 0 0 0 0 1 + +Total # of neighbors = 10 +Ave neighs/atom = 0.0092165899 +Ave special neighs/atom = 2.0092166 +Neighbor list builds = 80625 +Dangerous builds = 0 + +unfix ADAPT + +variable lambda equal 0.002 +pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 ${lambda} # C4H Ow +pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 0.002 +pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 ${lambda} # C4H Hw +pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.002 +pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 ${lambda} # H Ow +pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 0.002 +pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 ${lambda} # H Hw +pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.002 + +variable q1 equal -0.24*v_lambda +variable q2 equal 0.06*v_lambda + +set type 1 charge ${q1} +set type 1 charge -0.00048 +Setting atom values ... + 1 settings made for charge +set type 2 charge ${q2} +set type 2 charge 0.00012 +Setting atom values ... + 4 settings made for charge + +run 100000 +PPPM initialization ... + extracting TIP4P info from pair style + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.2852746 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.014795825 + estimated relative force accuracy = 4.4557189e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2744 512 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.25 + ghost atom cutoff = 12.25 + binsize = 6.125, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +adapt lambda = 0.002 q1 = -0.00048 q2 = 0.00012 +Per MPI rank memory allocation (min/avg/max) = 12.26 | 12.27 | 12.28 Mbytes +---------------- Step 2000000 ----- CPU = 0.0000 (sec) ---------------- +TotEng = -3336.9068 KinEng = 618.0878 Temp = 286.4028 +PotEng = -3954.9947 E_bond = 1.0415 E_angle = 2.3742 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.3043 +E_coul = 26954.1627 E_long = -31684.8773 Press = -162.9194 +Volume = 11143.2691 +---------------- Step 2005000 ----- CPU = 51.5141 (sec) ---------------- +TotEng = -3278.7513 KinEng = 661.6356 Temp = 306.5815 +PotEng = -3940.3868 E_bond = 1.1592 E_angle = 4.9466 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.2430 +E_coul = 26976.8807 E_long = -31683.6163 Press = 917.8655 +Volume = 10767.8354 +---------------- Step 2010000 ----- CPU = 102.5418 (sec) ---------------- +TotEng = -3272.8067 KinEng = 695.4629 Temp = 322.2561 +PotEng = -3968.2696 E_bond = 2.2827 E_angle = 2.7321 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.1227 +E_coul = 26989.2795 E_long = -31684.6866 Press = -261.2774 +Volume = 11035.8731 +---------------- Step 2015000 ----- CPU = 154.1130 (sec) ---------------- +TotEng = -3329.9196 KinEng = 641.3813 Temp = 297.1963 +PotEng = -3971.3009 E_bond = 0.2282 E_angle = 2.6924 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9862 +E_coul = 26979.6401 E_long = -31682.8479 Press = -617.0706 +Volume = 10985.6722 +---------------- Step 2020000 ----- CPU = 206.2874 (sec) ---------------- +TotEng = -3350.0914 KinEng = 642.0038 Temp = 297.4848 +PotEng = -3992.0952 E_bond = 0.3854 E_angle = 1.9935 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.5639 +E_coul = 26891.7118 E_long = -31683.7499 Press = 1008.1989 +Volume = 10698.5120 +---------------- Step 2025000 ----- CPU = 261.1340 (sec) ---------------- +TotEng = -3355.9516 KinEng = 655.4873 Temp = 303.7326 +PotEng = -4011.4389 E_bond = 0.2986 E_angle = 3.3414 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 831.4469 +E_coul = 26837.2389 E_long = -31683.7647 Press = 1221.1857 +Volume = 10951.0712 +---------------- Step 2030000 ----- CPU = 316.9698 (sec) ---------------- +TotEng = -3308.7873 KinEng = 633.7997 Temp = 293.6832 +PotEng = -3942.5870 E_bond = 0.8184 E_angle = 4.9599 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.9578 +E_coul = 26954.9926 E_long = -31681.3157 Press = 492.8836 +Volume = 11115.5825 +---------------- Step 2035000 ----- CPU = 372.8536 (sec) ---------------- +TotEng = -3329.3742 KinEng = 655.5178 Temp = 303.7467 +PotEng = -3984.8920 E_bond = 0.3887 E_angle = 1.8486 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4747 +E_coul = 26960.7726 E_long = -31684.3766 Press = -644.9853 +Volume = 10982.9001 +---------------- Step 2040000 ----- CPU = 428.5986 (sec) ---------------- +TotEng = -3359.0034 KinEng = 614.6847 Temp = 284.8259 +PotEng = -3973.6880 E_bond = 0.8163 E_angle = 4.9766 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.7090 +E_coul = 26932.5890 E_long = -31682.7788 Press = 484.0745 +Volume = 10917.5151 +---------------- Step 2045000 ----- CPU = 484.1162 (sec) ---------------- +TotEng = -3331.2004 KinEng = 660.7385 Temp = 306.1658 +PotEng = -3991.9389 E_bond = 0.5272 E_angle = 2.7331 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.6071 +E_coul = 26905.3279 E_long = -31685.1342 Press = 448.8707 +Volume = 10925.7186 +---------------- Step 2050000 ----- CPU = 540.0024 (sec) ---------------- +TotEng = -3295.4499 KinEng = 670.2465 Temp = 310.5716 +PotEng = -3965.6965 E_bond = 0.9801 E_angle = 2.5627 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.7794 +E_coul = 26963.4476 E_long = -31683.4662 Press = 83.7800 +Volume = 10931.6003 +---------------- Step 2055000 ----- CPU = 594.8024 (sec) ---------------- +TotEng = -3342.1756 KinEng = 657.8611 Temp = 304.8326 +PotEng = -4000.0367 E_bond = 3.7519 E_angle = 1.5147 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6598 +E_coul = 26948.1088 E_long = -31685.0720 Press = -862.8963 +Volume = 10810.9191 +---------------- Step 2060000 ----- CPU = 651.8083 (sec) ---------------- +TotEng = -3333.4929 KinEng = 667.8716 Temp = 309.4711 +PotEng = -4001.3645 E_bond = 0.9036 E_angle = 3.4591 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 812.2752 +E_coul = 26862.7171 E_long = -31680.7194 Press = 833.6481 +Volume = 10834.7651 +---------------- Step 2065000 ----- CPU = 709.1562 (sec) ---------------- +TotEng = -3400.2503 KinEng = 600.0759 Temp = 278.0567 +PotEng = -4000.3262 E_bond = 0.4703 E_angle = 4.0575 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.7683 +E_coul = 26948.5307 E_long = -31685.1529 Press = -609.3504 +Volume = 10877.4508 +---------------- Step 2070000 ----- CPU = 765.3239 (sec) ---------------- +TotEng = -3266.2786 KinEng = 638.7385 Temp = 295.9717 +PotEng = -3905.0171 E_bond = 0.5838 E_angle = 4.2752 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.9952 +E_coul = 27032.0299 E_long = -31679.9013 Press = 401.4291 +Volume = 10878.1390 +---------------- Step 2075000 ----- CPU = 819.5152 (sec) ---------------- +TotEng = -3281.5573 KinEng = 635.4862 Temp = 294.4647 +PotEng = -3917.0435 E_bond = 1.3144 E_angle = 2.2451 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.7358 +E_coul = 27018.9413 E_long = -31684.2801 Press = 442.4511 +Volume = 10885.0901 +---------------- Step 2080000 ----- CPU = 873.2274 (sec) ---------------- +TotEng = -3310.8614 KinEng = 681.4130 Temp = 315.7458 +PotEng = -3992.2744 E_bond = 1.7451 E_angle = 1.6718 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.3973 +E_coul = 26897.7111 E_long = -31686.7997 Press = 1160.8678 +Volume = 10755.4855 +---------------- Step 2085000 ----- CPU = 929.0727 (sec) ---------------- +TotEng = -3374.2837 KinEng = 617.2640 Temp = 286.0211 +PotEng = -3991.5477 E_bond = 0.6708 E_angle = 1.5283 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1531 +E_coul = 26971.4833 E_long = -31684.3831 Press = -552.3824 +Volume = 10709.3412 +---------------- Step 2090000 ----- CPU = 985.8244 (sec) ---------------- +TotEng = -3352.2107 KinEng = 631.5205 Temp = 292.6271 +PotEng = -3983.7313 E_bond = 3.5282 E_angle = 1.9075 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.8526 +E_coul = 26962.0175 E_long = -31684.0371 Press = -954.2491 +Volume = 10942.6624 +---------------- Step 2095000 ----- CPU = 1041.4175 (sec) ---------------- +TotEng = -3251.4050 KinEng = 642.8790 Temp = 297.8903 +PotEng = -3894.2840 E_bond = 0.2373 E_angle = 2.9757 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.8381 +E_coul = 27081.4269 E_long = -31680.7620 Press = -219.3154 +Volume = 10929.9387 +adapt lambda = 0.002 q1 = -0.00048 q2 = 0.00012 +---------------- Step 2100000 ----- CPU = 1097.1460 (sec) ---------------- +TotEng = -3301.3883 KinEng = 663.3629 Temp = 307.3819 +PotEng = -3964.7512 E_bond = 0.2515 E_angle = 2.9146 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.6339 +E_coul = 26923.2390 E_long = -31683.7902 Press = 539.1404 +Volume = 11227.0792 +Loop time of 1097.15 on 8 procs for 100000 steps with 1085 atoms + +Performance: 7.875 ns/day, 3.048 hours/ns, 91.146 timesteps/s +98.0% CPU use with 8 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 733.25 | 814.2 | 902.9 | 193.3 | 74.21 +Bond | 0.12474 | 0.12794 | 0.13168 | 0.6 | 0.01 +Kspace | 98.696 | 187.48 | 268.5 | 403.0 | 17.09 +Neigh | 16.805 | 16.808 | 16.814 | 0.1 | 1.53 +Comm | 26.951 | 28.07 | 31.917 | 28.7 | 2.56 +Output | 0.0048921 | 0.004953 | 0.0053598 | 0.2 | 0.00 +Modify | 32.993 | 44.356 | 46.787 | 65.1 | 4.04 +Other | | 6.093 | | | 0.56 + +Nlocal: 135.625 ave 148 max 118 min +Histogram: 1 0 0 0 1 2 0 2 1 1 +Nghost: 4234.00 ave 4342 max 4148 min +Histogram: 1 1 0 2 1 1 0 1 0 1 +Neighs: 1.25000 ave 7 max 0 min +Histogram: 6 0 0 0 1 0 0 0 0 1 + +Total # of neighbors = 10 +Ave neighs/atom = 0.0092165899 +Ave special neighs/atom = 2.0092166 +Neighbor list builds = 4016 Dangerous builds = 0 # write_restart restart.*.lmp write_data data.*.lmp +System init for write_data ... PPPM initialization ... extracting TIP4P info from pair style - G vector (1/distance) = 0.286206 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.28507733 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0142783 - estimated relative force accuracy = 4.29986e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2352 450 + estimated absolute RMS force accuracy = 0.014907585 + estimated relative force accuracy = 4.4893749e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2744 512 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.25 + ghost atom cutoff = 12.25 + binsize = 6.125, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Total wall time: 6:40:07 From 4244198b1013ea6424e79313cfaf79fc88d0bce8 Mon Sep 17 00:00:00 2001 From: Agilio Padua Date: Fri, 22 Jan 2021 22:15:44 +0100 Subject: [PATCH 013/731] fep update doc --- doc/src/Packages_details.rst | 2 +- src/USER-FEP/README | 4 ++-- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index e044adfcb3..6487681976 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -1498,7 +1498,7 @@ methods for performing FEP simulations by using a :doc:`fix adapt/fep Date: Fri, 22 Jan 2021 22:21:56 +0100 Subject: [PATCH 014/731] fep more doc --- examples/USER/fep/CH4hyd/README | 20 ++++++++++---------- examples/USER/fep/README | 2 +- 2 files changed, 11 insertions(+), 11 deletions(-) diff --git a/examples/USER/fep/CH4hyd/README b/examples/USER/fep/CH4hyd/README index c441a50c37..ed2b5d0308 100644 --- a/examples/USER/fep/CH4hyd/README +++ b/examples/USER/fep/CH4hyd/README @@ -19,16 +19,16 @@ finite-difference thermodynamic integration (FDTI): `data.lmp` * `fep01` -- Calculation using FEP, multi-stage creation of a methane - molecule. Results in `fep01.lmp` + molecule. Results in `fep01.fep` * `fep10` -- Calculation using FEP, multi-stage deletion of a methane - molecule. Results in `fep10.lmp` + molecule. Results in `fep10.fep` * `fdti01` -- Calculation using TI/FDTI, creation of a methane - molecule. Results in `fdti01.lmp` + molecule. Results in `fdti01.fep` * `fdti10` -- Calculation using TI/FDTI, deletion a methane - molecule. Results in `fdti10.lmp` + molecule. Results in `fdti10.fep` The free-energy profiles can be observed by plotting the values in the third column of the results files. The Python scripts `fep.py`, @@ -36,17 +36,17 @@ third column of the results files. The Python scripts `fep.py`, calculate the free-energy differences corresponding to the above transformations: - fep.py 300 < fep01.lmp + fep.py 300 < fep01.fep - fep.py 300 < fep10.lmp + fep.py 300 < fep10.fep - nti.py 300 0.002 < fdti01.lmp + nti.py 300 0.002 < fdti01.fep - nti.py 300 0.002 < fdti10.lmp + nti.py 300 0.002 < fdti10.fep - fdti.py 300 0.002 < fdti01.lmp + fdti.py 300 0.002 < fdti01.fep - fdti.py 300 0.002 < fdti10.lmp + fdti.py 300 0.002 < fdti10.fep The outputs are in kcal/mol and can be compared with the experimental value of 2.0 kcal/mol, or with a simulation value from the literature diff --git a/examples/USER/fep/README b/examples/USER/fep/README index 64c46f2b03..a3b55c9b4a 100644 --- a/examples/USER/fep/README +++ b/examples/USER/fep/README @@ -2,7 +2,7 @@ compute fep examples ==================== * `CH4hyd` -- free energy of hydration of methane (very simple). FEP - and TI methods. + and FDTI methods. * `CH4-CF4` -- free energy difference of transforming methane into perfluoromethane, in water (simple). BAR method. From 893a5018de89ab9a4e7b22f1794fae72ce283e72 Mon Sep 17 00:00:00 2001 From: Agilio Padua Date: Fri, 22 Jan 2021 22:23:47 +0100 Subject: [PATCH 015/731] fep yet more doc --- doc/src/Packages_details.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 6487681976..1a3b7bcc41 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -1430,8 +1430,8 @@ oscillators as a model of polarization. See the :doc:`Howto drude for an overview of how to use the package. There are auxiliary tools for using this package in tools/drude. -**Authors:** Alain Dequidt (U Blaise Pascal Clermont-Ferrand), Julien -Devemy (CNRS), and Agilio Padua (U Blaise Pascal). +**Authors:** Alain Dequidt (U Clermont Auvergne), Julien +Devemy (CNRS), and Agilio Padua (ENS de Lyon). **Supporting info:** From 0c35981e31bbc5b691cb83ce3f00f2e32dff095a Mon Sep 17 00:00:00 2001 From: Agilio Padua Date: Sat, 23 Jan 2021 19:02:21 +0100 Subject: [PATCH 016/731] fep CH4hyd examples --- examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp | 2 + examples/USER/fep/CH4hyd/fep01/fep01.fep | 22 + examples/USER/fep/CH4hyd/fep01/fep01.lmp | 22 - examples/USER/fep/CH4hyd/fep01/in.fep01.lmp | 2 +- examples/USER/fep/CH4hyd/fep01/log.lammps | 5278 +++++++++-------- examples/USER/fep/CH4hyd/fep10/fep10.fep | 22 + examples/USER/fep/CH4hyd/fep10/fep10.lmp | 22 - examples/USER/fep/CH4hyd/fep10/in.fep10.lmp | 2 +- examples/USER/fep/CH4hyd/fep10/log.lammps | 5277 ++++++++-------- 9 files changed, 5419 insertions(+), 5230 deletions(-) create mode 100644 examples/USER/fep/CH4hyd/fep01/fep01.fep delete mode 100644 examples/USER/fep/CH4hyd/fep01/fep01.lmp create mode 100644 examples/USER/fep/CH4hyd/fep10/fep10.fep delete mode 100644 examples/USER/fep/CH4hyd/fep10/fep10.lmp diff --git a/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp b/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp index 42d00c5737..7da09b01e6 100644 --- a/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp +++ b/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp @@ -80,6 +80,8 @@ run 2000000 unfix ADAPT +# we don't want to evaluate the forward difference on the last point (lambda < 0) +# so we simulate at 0.002 and perturb to 0.0 variable lambda equal 0.002 pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 ${lambda} # C4H Ow pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 ${lambda} # C4H Hw diff --git a/examples/USER/fep/CH4hyd/fep01/fep01.fep b/examples/USER/fep/CH4hyd/fep01/fep01.fep new file mode 100644 index 0000000000..048c3040c8 --- /dev/null +++ b/examples/USER/fep/CH4hyd/fep01/fep01.fep @@ -0,0 +1,22 @@ +# Time-averaged data for fix FEP +# TimeStep c_FEP[1] c_FEP[2] +100000 0.0861965 0.869702 +200000 0.270598 0.646009 +300000 0.429399 0.513908 +400000 0.647082 0.389737 +500000 0.848196 0.337273 +600000 0.982763 0.356653 +700000 0.475609 0.599136 +800000 0.30114 0.74076 +900000 0.210652 0.802572 +1000000 0.0847226 0.941626 +1100000 0.0806783 0.943101 +1200000 0.00877851 1.03149 +1300000 -0.00283673 1.04327 +1400000 -0.0392469 1.0985 +1500000 -0.0544181 1.12144 +1600000 -0.083926 1.16893 +1700000 -0.0927886 1.1812 +1800000 -0.112133 1.21755 +1900000 -0.13743 1.26516 +2000000 -0.152623 1.29572 diff --git a/examples/USER/fep/CH4hyd/fep01/fep01.lmp b/examples/USER/fep/CH4hyd/fep01/fep01.lmp deleted file mode 100644 index 7591fc042a..0000000000 --- a/examples/USER/fep/CH4hyd/fep01/fep01.lmp +++ /dev/null @@ -1,22 +0,0 @@ -# Time-averaged data for fix FEP -# TimeStep c_FEP[1] c_FEP[2] -100000 0.0735182 0.889583 -200000 0.241868 0.679931 -300000 0.407677 0.542008 -400000 0.709112 0.360902 -500000 0.718538 0.428553 -600000 0.639674 0.516854 -700000 0.482835 0.586307 -800000 0.289216 0.746055 -900000 0.192641 0.823932 -1000000 0.113029 0.908737 -1100000 0.0619301 0.96572 -1200000 0.0197356 1.01976 -1300000 0.00310596 1.03223 -1400000 -0.0300484 1.08295 -1500000 -0.0714914 1.14599 -1600000 -0.0712604 1.14573 -1700000 -0.109089 1.2123 -1800000 -0.117256 1.22671 -1900000 -0.132337 1.25534 -2000000 -0.153557 1.29745 diff --git a/examples/USER/fep/CH4hyd/fep01/in.fep01.lmp b/examples/USER/fep/CH4hyd/fep01/in.fep01.lmp index 6379e9a58d..fb360ca78b 100644 --- a/examples/USER/fep/CH4hyd/fep01/in.fep01.lmp +++ b/examples/USER/fep/CH4hyd/fep01/in.fep01.lmp @@ -72,7 +72,7 @@ compute FEP all fep ${TK} & atom charge 1 v_dq1 & atom charge 2 v_dq2 -fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fep01.lmp +fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fep01.fep dump TRAJ all custom 20000 dump.lammpstrj id mol type element x y z ix iy iz dump_modify TRAJ element C H O H diff --git a/examples/USER/fep/CH4hyd/fep01/log.lammps b/examples/USER/fep/CH4hyd/fep01/log.lammps index c147d1aaad..6b6ef8d79b 100644 --- a/examples/USER/fep/CH4hyd/fep01/log.lammps +++ b/examples/USER/fep/CH4hyd/fep01/log.lammps @@ -1,5 +1,5 @@ -LAMMPS (21 Jan 2015) -WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:89) +LAMMPS (24 Dec 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # created by fftool @@ -15,8 +15,9 @@ angle_style harmonic special_bonds lj/coul 0.0 0.0 0.5 read_data data.lmp - orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438) - 2 by 2 by 3 MPI processor grid +Reading data file ... + orthogonal box = (-13.443762 -13.443762 -13.443762) to (13.443762 13.443762 13.443762) + 2 by 2 by 2 MPI processor grid reading atoms ... 1085 atoms scanning bonds ... @@ -27,10 +28,15 @@ read_data data.lmp 724 bonds reading angles ... 366 angles - 4 = max # of 1-2 neighbors - 3 = max # of 1-3 neighbors - 3 = max # of 1-4 neighbors - 4 = max # of special neighbors +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0.5 + special bond factors coul: 0 0 0.5 + 4 = max # of 1-2 neighbors + 3 = max # of 1-3 neighbors + 3 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.011 seconds pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0 pair_modify tail no @@ -52,10 +58,11 @@ variable TK equal 300.0 variable PBAR equal 1.0 fix SHAKE all shake 0.0001 20 0 b 2 a 2 - 0 = # of size 2 clusters - 0 = # of size 3 clusters - 0 = # of size 4 clusters - 360 = # of frozen angles + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 360 = # of frozen angles + find clusters CPU = 0.000 seconds neighbor 2.0 bin @@ -74,166 +81,197 @@ fix TPSTAT all npt temp 300 300 100 iso 1 ${PBAR} 1000 fix TPSTAT all npt temp 300 300 100 iso 1 1 1000 set type 1*2 charge 0.0 +Setting atom values ... 5 settings made for charge run 100000 PPPM initialization ... extracting TIP4P info from pair style - G vector (1/distance) = 0.270215 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.27021504 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0258696 - estimated relative force accuracy = 7.79055e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2352 450 -Memory usage per processor = 8.39864 Mbytes + estimated absolute RMS force accuracy = 0.025869595 + estimated relative force accuracy = 7.7905518e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2744 512 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.25 + ghost atom cutoff = 12.25 + binsize = 6.125, bins = 5 5 5 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, 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) = 10.96 | 10.97 | 10.97 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- TotEng = 548.4916 KinEng = 647.4319 Temp = 300.0000 PotEng = -98.9403 E_bond = 0.0000 E_angle = 0.1685 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -203.1677 -E_coul = 29916.9431 E_long = -29812.8842 Press = 44.8021 +E_coul = 29916.9431 E_long = -29812.8842 Press = 792.6065 Volume = 19438.0383 ----------------- Step 5000 ----- CPU = 23.9871 (sec) ---------------- -TotEng = -3290.3501 KinEng = 612.7706 Temp = 283.9390 -PotEng = -3903.1207 E_bond = 0.2189 E_angle = 0.2470 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4361 -E_coul = 25365.3442 E_long = -30011.3669 Press = 485.0147 -Volume = 10958.1320 ----------------- Step 10000 ----- CPU = 50.7852 (sec) ---------------- -TotEng = -3243.5372 KinEng = 676.8468 Temp = 313.6300 -PotEng = -3920.3840 E_bond = 0.2481 E_angle = 0.3021 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 660.8012 -E_coul = 25431.0864 E_long = -30012.8217 Press = -927.9626 -Volume = 10732.0013 ----------------- Step 15000 ----- CPU = 76.6819 (sec) ---------------- -TotEng = -3324.2510 KinEng = 660.1496 Temp = 305.8930 -PotEng = -3984.4006 E_bond = 0.1790 E_angle = 0.2939 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6521 -E_coul = 25303.9384 E_long = -30013.4640 Press = -711.5562 -Volume = 10954.0528 ----------------- Step 20000 ----- CPU = 102.7243 (sec) ---------------- -TotEng = -3287.4759 KinEng = 648.5495 Temp = 300.5179 -PotEng = -3936.0255 E_bond = 0.1179 E_angle = 0.3104 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.7464 -E_coul = 25399.3589 E_long = -30011.5591 Press = -1476.7580 -Volume = 11293.7648 ----------------- Step 25000 ----- CPU = 128.5974 (sec) ---------------- -TotEng = -3303.9959 KinEng = 657.6510 Temp = 304.7352 -PotEng = -3961.6470 E_bond = 0.0202 E_angle = 0.3219 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5916 -E_coul = 25315.5935 E_long = -30011.1742 Press = 59.4330 -Volume = 10749.8527 ----------------- Step 30000 ----- CPU = 154.1803 (sec) ---------------- -TotEng = -3194.8924 KinEng = 663.9921 Temp = 307.6734 -PotEng = -3858.8845 E_bond = 0.1794 E_angle = 0.3991 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.7484 -E_coul = 25470.4931 E_long = -30011.7045 Press = -977.0234 -Volume = 11371.8606 ----------------- Step 35000 ----- CPU = 179.7608 (sec) ---------------- -TotEng = -3352.7090 KinEng = 615.4706 Temp = 285.1901 -PotEng = -3968.1796 E_bond = 0.1992 E_angle = 0.3972 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0770 -E_coul = 25276.6548 E_long = -30010.5079 Press = 320.6966 -Volume = 11068.5557 ----------------- Step 40000 ----- CPU = 205.5344 (sec) ---------------- -TotEng = -3238.7080 KinEng = 690.5217 Temp = 319.9664 -PotEng = -3929.2297 E_bond = 0.0915 E_angle = 0.4338 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.4546 -E_coul = 25372.5454 E_long = -30009.7550 Press = -72.0930 -Volume = 10756.2352 ----------------- Step 45000 ----- CPU = 231.5745 (sec) ---------------- -TotEng = -3329.6519 KinEng = 627.5715 Temp = 290.7973 -PotEng = -3957.2234 E_bond = 0.0150 E_angle = 0.3852 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9645 -E_coul = 25280.8925 E_long = -30010.4806 Press = 307.3856 -Volume = 11015.6302 ----------------- Step 50000 ----- CPU = 257.1791 (sec) ---------------- -TotEng = -3327.9892 KinEng = 643.9611 Temp = 298.3917 -PotEng = -3971.9503 E_bond = 0.0378 E_angle = 0.2792 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6470 -E_coul = 25313.8820 E_long = -30012.7963 Press = -837.1770 -Volume = 11089.2036 ----------------- Step 55000 ----- CPU = 283.0415 (sec) ---------------- -TotEng = -3250.8492 KinEng = 667.0620 Temp = 309.0960 -PotEng = -3917.9112 E_bond = 0.2651 E_angle = 0.2779 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.9572 -E_coul = 25389.6487 E_long = -30012.0601 Press = -195.6295 -Volume = 10830.3797 ----------------- Step 60000 ----- CPU = 309.1425 (sec) ---------------- -TotEng = -3245.8402 KinEng = 680.7117 Temp = 315.4208 -PotEng = -3926.5519 E_bond = 0.2596 E_angle = 0.3862 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.8773 -E_coul = 25375.0944 E_long = -30011.1694 Press = 64.5767 -Volume = 10668.2354 ----------------- Step 65000 ----- CPU = 334.8076 (sec) ---------------- -TotEng = -3268.1699 KinEng = 661.5739 Temp = 306.5529 -PotEng = -3929.7438 E_bond = 0.0741 E_angle = 0.1994 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.5521 -E_coul = 25323.8679 E_long = -30012.4373 Press = 648.2379 -Volume = 10978.4679 ----------------- Step 70000 ----- CPU = 360.5145 (sec) ---------------- -TotEng = -3293.6486 KinEng = 631.5787 Temp = 292.6541 -PotEng = -3925.2273 E_bond = 0.1878 E_angle = 0.2120 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6162 -E_coul = 25346.2898 E_long = -30012.5330 Press = 259.9685 -Volume = 10820.4855 ----------------- Step 75000 ----- CPU = 386.7498 (sec) ---------------- -TotEng = -3277.9462 KinEng = 642.5270 Temp = 297.7272 -PotEng = -3920.4732 E_bond = 0.1078 E_angle = 0.1897 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.7662 -E_coul = 25376.0819 E_long = -30010.6189 Press = -294.8959 -Volume = 10963.1338 ----------------- Step 80000 ----- CPU = 412.7553 (sec) ---------------- -TotEng = -3254.2838 KinEng = 647.0897 Temp = 299.8414 -PotEng = -3901.3735 E_bond = 0.3845 E_angle = 0.2299 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7318 -E_coul = 25393.4312 E_long = -30011.1509 Press = -177.4958 -Volume = 10961.2929 ----------------- Step 85000 ----- CPU = 439.1146 (sec) ---------------- -TotEng = -3376.4884 KinEng = 619.3461 Temp = 286.9859 -PotEng = -3995.8344 E_bond = 0.1160 E_angle = 0.2383 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.1877 -E_coul = 25238.3058 E_long = -30010.6823 Press = 215.1233 -Volume = 10921.4150 ----------------- Step 90000 ----- CPU = 465.2434 (sec) ---------------- -TotEng = -3274.3612 KinEng = 663.2205 Temp = 307.3159 -PotEng = -3937.5817 E_bond = 0.0643 E_angle = 0.3677 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.5255 -E_coul = 25274.0870 E_long = -30011.6263 Press = 1126.7271 -Volume = 10936.2583 ----------------- Step 95000 ----- CPU = 490.9779 (sec) ---------------- -TotEng = -3316.2830 KinEng = 647.3773 Temp = 299.9747 -PotEng = -3963.6603 E_bond = 0.0782 E_angle = 0.2415 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.9655 -E_coul = 25356.6643 E_long = -30012.6098 Press = -866.6858 -Volume = 10771.0504 ----------------- Step 100000 ----- CPU = 517.5276 (sec) ---------------- -TotEng = -3354.1269 KinEng = 649.2122 Temp = 300.8249 -PotEng = -4003.3391 E_bond = 0.2130 E_angle = 0.4377 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1083 -E_coul = 25253.3589 E_long = -30013.4570 Press = -173.1704 -Volume = 10926.2797 -Loop time of 517.528 on 12 procs (12 MPI x 1 OpenMP) for 100000 steps with 1085 atoms +---------------- Step 5000 ----- CPU = 42.5908 (sec) ---------------- +TotEng = -3314.0645 KinEng = 611.3437 Temp = 283.2778 +PotEng = -3925.4082 E_bond = 0.2221 E_angle = 0.2438 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9792 +E_coul = 25387.0312 E_long = -30013.8845 Press = -671.4789 +Volume = 10856.4008 +---------------- Step 10000 ----- CPU = 93.8481 (sec) ---------------- +TotEng = -3299.2395 KinEng = 633.8438 Temp = 293.7037 +PotEng = -3933.0832 E_bond = 0.2253 E_angle = 0.2946 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.8831 +E_coul = 25396.8336 E_long = -30011.3198 Press = -605.7667 +Volume = 10812.3496 +---------------- Step 15000 ----- CPU = 144.9134 (sec) ---------------- +TotEng = -3321.8779 KinEng = 668.6068 Temp = 309.8118 +PotEng = -3990.4847 E_bond = 0.1794 E_angle = 0.2650 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3592 +E_coul = 25312.2988 E_long = -30012.5870 Press = -845.8402 +Volume = 10963.3229 +---------------- Step 20000 ----- CPU = 196.6093 (sec) ---------------- +TotEng = -3276.0162 KinEng = 649.0767 Temp = 300.7621 +PotEng = -3925.0930 E_bond = 0.0809 E_angle = 0.3192 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.0542 +E_coul = 25313.5195 E_long = -30010.0668 Press = 741.1012 +Volume = 11024.3127 +---------------- Step 25000 ----- CPU = 248.1305 (sec) ---------------- +TotEng = -3364.4797 KinEng = 630.8591 Temp = 292.3207 +PotEng = -3995.3389 E_bond = 0.0179 E_angle = 0.2554 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 822.9592 +E_coul = 25190.1746 E_long = -30008.7460 Press = 996.8808 +Volume = 10905.1553 +---------------- Step 30000 ----- CPU = 299.2356 (sec) ---------------- +TotEng = -3282.6564 KinEng = 640.1877 Temp = 296.6432 +PotEng = -3922.8441 E_bond = 0.1565 E_angle = 0.4107 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.6937 +E_coul = 25383.1795 E_long = -30012.2845 Press = -719.8292 +Volume = 10935.6966 +---------------- Step 35000 ----- CPU = 349.0287 (sec) ---------------- +TotEng = -3265.0452 KinEng = 675.0206 Temp = 312.7837 +PotEng = -3940.0658 E_bond = 0.2165 E_angle = 0.4339 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5706 +E_coul = 25292.2514 E_long = -30012.5381 Press = 1110.3810 +Volume = 10819.5744 +---------------- Step 40000 ----- CPU = 400.4237 (sec) ---------------- +TotEng = -3335.4605 KinEng = 638.3628 Temp = 295.7977 +PotEng = -3973.8234 E_bond = 0.1046 E_angle = 0.2836 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.4357 +E_coul = 25297.4164 E_long = -30009.0637 Press = -347.1075 +Volume = 10945.3628 +---------------- Step 45000 ----- CPU = 452.4288 (sec) ---------------- +TotEng = -3323.2034 KinEng = 652.9694 Temp = 302.5659 +PotEng = -3976.1727 E_bond = 0.0186 E_angle = 0.2332 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.8067 +E_coul = 25264.9041 E_long = -30014.1353 Press = -104.0647 +Volume = 11316.2451 +---------------- Step 50000 ----- CPU = 503.4795 (sec) ---------------- +TotEng = -3252.1742 KinEng = 676.2375 Temp = 313.3476 +PotEng = -3928.4116 E_bond = 0.1586 E_angle = 0.2369 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.7954 +E_coul = 25377.5133 E_long = -30011.1158 Press = -161.0926 +Volume = 10651.9930 +---------------- Step 55000 ----- CPU = 553.8930 (sec) ---------------- +TotEng = -3281.0353 KinEng = 645.9966 Temp = 299.3349 +PotEng = -3927.0318 E_bond = 0.2251 E_angle = 0.2614 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4594 +E_coul = 25372.3610 E_long = -30012.3387 Press = -307.8491 +Volume = 10925.1973 +---------------- Step 60000 ----- CPU = 604.9920 (sec) ---------------- +TotEng = -3316.8027 KinEng = 650.4980 Temp = 301.4207 +PotEng = -3967.3008 E_bond = 0.2844 E_angle = 0.2273 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9941 +E_coul = 25303.4579 E_long = -30010.2645 Press = 102.4601 +Volume = 10708.8364 +---------------- Step 65000 ----- CPU = 655.7252 (sec) ---------------- +TotEng = -3312.9958 KinEng = 638.6340 Temp = 295.9233 +PotEng = -3951.6299 E_bond = 0.0895 E_angle = 0.2863 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6385 +E_coul = 25334.4552 E_long = -30013.0994 Press = -175.0932 +Volume = 10883.3609 +---------------- Step 70000 ----- CPU = 706.2585 (sec) ---------------- +TotEng = -3286.1177 KinEng = 646.9532 Temp = 299.7782 +PotEng = -3933.0709 E_bond = 0.0072 E_angle = 0.3253 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9268 +E_coul = 25325.0302 E_long = -30010.3603 Press = 376.7726 +Volume = 10924.2616 +---------------- Step 75000 ----- CPU = 757.6827 (sec) ---------------- +TotEng = -3238.4684 KinEng = 642.3667 Temp = 297.6529 +PotEng = -3880.8351 E_bond = 0.1428 E_angle = 0.3901 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.0541 +E_coul = 25405.6794 E_long = -30012.1015 Press = 85.1801 +Volume = 11103.8819 +---------------- Step 80000 ----- CPU = 810.0169 (sec) ---------------- +TotEng = -3243.9402 KinEng = 652.3081 Temp = 302.2595 +PotEng = -3896.2484 E_bond = 0.3546 E_angle = 0.2317 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.4977 +E_coul = 25406.3966 E_long = -30012.7289 Press = 35.5079 +Volume = 10752.5196 +---------------- Step 85000 ----- CPU = 861.8900 (sec) ---------------- +TotEng = -3289.4127 KinEng = 643.8689 Temp = 298.3490 +PotEng = -3933.2816 E_bond = 0.1367 E_angle = 0.2293 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.2838 +E_coul = 25388.6242 E_long = -30011.5557 Press = -1058.4184 +Volume = 10960.7127 +---------------- Step 90000 ----- CPU = 913.7250 (sec) ---------------- +TotEng = -3324.1812 KinEng = 622.0895 Temp = 288.2571 +PotEng = -3946.2707 E_bond = 0.0697 E_angle = 0.2856 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.3187 +E_coul = 25373.5653 E_long = -30012.5100 Press = -1015.6234 +Volume = 10822.5973 +---------------- Step 95000 ----- CPU = 964.7930 (sec) ---------------- +TotEng = -3307.3724 KinEng = 626.3355 Temp = 290.2245 +PotEng = -3933.7078 E_bond = 0.0596 E_angle = 0.2514 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.8144 +E_coul = 25323.9751 E_long = -30009.8084 Press = 541.7550 +Volume = 10738.5804 +---------------- Step 100000 ----- CPU = 1011.3242 (sec) ---------------- +TotEng = -3269.1133 KinEng = 629.5241 Temp = 291.7021 +PotEng = -3898.6374 E_bond = 0.1581 E_angle = 0.2539 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.5508 +E_coul = 25399.8193 E_long = -30011.4195 Press = -34.0814 +Volume = 10749.1883 +Loop time of 1011.32 on 8 procs for 100000 steps with 1085 atoms -Pair time (%) = 343.481 (66.3695) -Bond time (%) = 0.0743989 (0.0143758) -Kspce time (%) = 84.6912 (16.3646) -Neigh time (%) = 6.99982 (1.35255) -Comm time (%) = 32.2373 (6.2291) -Outpt time (%) = 0.00132602 (0.000256223) -Other time (%) = 50.043 (9.66962) +Performance: 8.543 ns/day, 2.809 hours/ns, 98.880 timesteps/s +97.9% CPU use with 8 MPI tasks x 1 OpenMP threads -Nlocal: 90.4167 ave 99 max 82 min -Histogram: 1 2 1 2 0 1 0 3 1 1 -Nghost: 3963 ave 4019 max 3876 min -Histogram: 1 0 1 1 1 1 2 1 2 2 -Neighs: 34547.3 ave 39833 max 30346 min -Histogram: 2 2 1 1 1 1 0 2 1 1 +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 668.43 | 753.99 | 830.95 | 181.5 | 74.55 +Bond | 0.096585 | 0.1287 | 0.17541 | 8.6 | 0.01 +Kspace | 88.027 | 165.04 | 250.58 | 388.0 | 16.32 +Neigh | 16.662 | 16.67 | 16.684 | 0.2 | 1.65 +Comm | 26.218 | 26.998 | 31.456 | 32.5 | 2.67 +Output | 0.0012229 | 0.0012974 | 0.0017778 | 0.5 | 0.00 +Modify | 31.779 | 43.692 | 45.659 | 68.2 | 4.32 +Other | | 4.802 | | | 0.47 -Total # of neighbors = 414568 -Ave neighs/atom = 382.09 -Ave special neighs/atom = 2.00922 -Neighbor list builds = 4077 +Nlocal: 135.625 ave 145 max 130 min +Histogram: 1 2 1 0 1 2 0 0 0 1 +Nghost: 4405.50 ave 4448 max 4364 min +Histogram: 2 0 0 0 1 3 0 0 1 1 +Neighs: 1.25000 ave 10 max 0 min +Histogram: 7 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 10 +Ave neighs/atom = 0.0092165899 +Ave special neighs/atom = 2.0092166 +Neighbor list builds = 4085 Dangerous builds = 1 reset_timestep 0 @@ -252,7 +290,7 @@ variable dq2 equal 0.06*v_dlambda compute FEP all fep ${TK} pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 compute FEP all fep 300 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 -fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fep01.lmp +fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fep01.fep dump TRAJ all custom 20000 dump.lammpstrj id mol type element x y z ix iy iz dump_modify TRAJ element C H O H @@ -260,2477 +298,2533 @@ dump_modify TRAJ element C H O H run 2000000 PPPM initialization ... extracting TIP4P info from pair style - G vector (1/distance) = 0.285792 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.28622019 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0145065 - estimated relative force accuracy = 4.3686e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2352 450 + estimated absolute RMS force accuracy = 0.014270494 + estimated relative force accuracy = 4.2975168e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2744 512 FEP settings ... temperature = 300.000000 tail no lj/cut/tip4p/long/soft lambda 1-2 3-4 1-1 charge 2-2 charge -Memory usage per processor = 10.176 Mbytes +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.25 + ghost atom cutoff = 12.25 + binsize = 6.125, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +adapt lambda = 0 q1 = -0 q2 = 0 +Per MPI rank memory allocation (min/avg/max) = 12.26 | 12.27 | 12.28 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3354.1355 KinEng = 649.2122 Temp = 300.8249 -PotEng = -4003.3477 E_bond = 0.2130 E_angle = 0.4377 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1083 -E_coul = 26981.9184 E_long = -31742.0251 Press = -175.0626 -Volume = 10926.2797 ----------------- Step 5000 ----- CPU = 25.8796 (sec) ---------------- -TotEng = -3274.4027 KinEng = 668.0055 Temp = 309.5331 -PotEng = -3942.4082 E_bond = 0.2844 E_angle = 0.3012 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.4877 -E_coul = 27004.3765 E_long = -31742.8580 Press = 1618.7730 -Volume = 10775.6010 ----------------- Step 10000 ----- CPU = 52.3135 (sec) ---------------- -TotEng = -3240.8742 KinEng = 672.2114 Temp = 311.4820 -PotEng = -3913.0856 E_bond = 0.1548 E_angle = 0.3503 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.3464 -E_coul = 27151.7319 E_long = -31740.6691 Press = -1264.0627 -Volume = 11085.2597 ----------------- Step 15000 ----- CPU = 78.6267 (sec) ---------------- -TotEng = -3269.0507 KinEng = 661.2487 Temp = 306.4023 -PotEng = -3930.2994 E_bond = 0.0474 E_angle = 0.2318 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.1470 -E_coul = 27109.8761 E_long = -31740.6018 Press = -589.6198 -Volume = 10890.8828 ----------------- Step 20000 ----- CPU = 104.5750 (sec) ---------------- -TotEng = -3222.5717 KinEng = 672.9085 Temp = 311.8050 -PotEng = -3895.4801 E_bond = 0.3174 E_angle = 0.1845 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.2911 -E_coul = 27094.2776 E_long = -31737.5508 Press = 335.1715 -Volume = 10986.8165 ----------------- Step 25000 ----- CPU = 132.2223 (sec) ---------------- -TotEng = -3288.1060 KinEng = 652.3942 Temp = 302.2994 -PotEng = -3940.5002 E_bond = 0.2038 E_angle = 0.2240 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.1389 -E_coul = 27086.3202 E_long = -31739.3871 Press = -435.9870 -Volume = 10964.6520 ----------------- Step 30000 ----- CPU = 159.9983 (sec) ---------------- -TotEng = -3241.7918 KinEng = 698.7373 Temp = 323.7733 -PotEng = -3940.5291 E_bond = 0.2844 E_angle = 0.2886 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.3509 -E_coul = 27107.0925 E_long = -31740.5454 Press = -1013.2339 -Volume = 11097.4919 ----------------- Step 35000 ----- CPU = 187.1057 (sec) ---------------- -TotEng = -3296.7032 KinEng = 666.7379 Temp = 308.9458 -PotEng = -3963.4411 E_bond = 0.0248 E_angle = 0.2104 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.4009 -E_coul = 27057.9453 E_long = -31739.0225 Press = -580.0299 -Volume = 10995.4736 ----------------- Step 40000 ----- CPU = 215.4848 (sec) ---------------- -TotEng = -3348.5316 KinEng = 640.1439 Temp = 296.6229 -PotEng = -3988.6754 E_bond = 0.0715 E_angle = 0.2610 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7186 -E_coul = 27033.1753 E_long = -31738.9018 Press = -845.9824 -Volume = 10946.6787 ----------------- Step 45000 ----- CPU = 243.3621 (sec) ---------------- -TotEng = -3297.8085 KinEng = 642.0119 Temp = 297.4885 -PotEng = -3939.8204 E_bond = 0.1883 E_angle = 0.2044 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.8039 -E_coul = 27071.6818 E_long = -31738.6989 Press = -154.1167 -Volume = 10864.5016 ----------------- Step 50000 ----- CPU = 270.7664 (sec) ---------------- -TotEng = -3332.6602 KinEng = 629.4811 Temp = 291.6821 -PotEng = -3962.1412 E_bond = 0.1391 E_angle = 0.2588 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.1374 -E_coul = 27086.4748 E_long = -31737.1513 Press = -778.4922 -Volume = 10744.6729 ----------------- Step 55000 ----- CPU = 297.9878 (sec) ---------------- -TotEng = -3252.8526 KinEng = 679.1563 Temp = 314.7001 -PotEng = -3932.0089 E_bond = 0.1489 E_angle = 0.3303 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.3756 -E_coul = 27092.8194 E_long = -31740.6832 Press = -335.5218 -Volume = 10983.0605 ----------------- Step 60000 ----- CPU = 325.5748 (sec) ---------------- -TotEng = -3234.9298 KinEng = 650.7508 Temp = 301.5379 -PotEng = -3885.6806 E_bond = 0.0965 E_angle = 0.2378 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.8633 -E_coul = 27147.7618 E_long = -31739.6400 Press = -840.0283 -Volume = 11225.5169 ----------------- Step 65000 ----- CPU = 353.0411 (sec) ---------------- -TotEng = -3311.7666 KinEng = 635.5047 Temp = 294.4733 -PotEng = -3947.2712 E_bond = 0.2729 E_angle = 0.2357 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.7293 -E_coul = 27088.1233 E_long = -31739.6323 Press = -474.4893 -Volume = 10711.6775 ----------------- Step 70000 ----- CPU = 380.3604 (sec) ---------------- -TotEng = -3339.2783 KinEng = 650.3108 Temp = 301.3340 -PotEng = -3989.5891 E_bond = 0.1626 E_angle = 0.1972 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.5463 -E_coul = 26939.3993 E_long = -31740.8945 Press = 1023.0747 -Volume = 10968.1761 ----------------- Step 75000 ----- CPU = 408.1031 (sec) ---------------- -TotEng = -3298.9194 KinEng = 633.4817 Temp = 293.5359 -PotEng = -3932.4011 E_bond = 0.2073 E_angle = 0.2929 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.5025 -E_coul = 27018.3269 E_long = -31740.7308 Press = 1273.4652 -Volume = 10691.1454 ----------------- Step 80000 ----- CPU = 435.4996 (sec) ---------------- -TotEng = -3286.1381 KinEng = 655.9883 Temp = 303.9648 -PotEng = -3942.1265 E_bond = 0.0447 E_angle = 0.2622 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6523 -E_coul = 27067.5956 E_long = -31739.6814 Press = 160.4889 -Volume = 10838.3147 ----------------- Step 85000 ----- CPU = 462.8201 (sec) ---------------- -TotEng = -3329.7933 KinEng = 645.9873 Temp = 299.3306 -PotEng = -3975.7807 E_bond = 0.0484 E_angle = 0.3360 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.6665 -E_coul = 26959.5011 E_long = -31741.3327 Press = 820.0367 -Volume = 10963.8154 ----------------- Step 90000 ----- CPU = 490.1739 (sec) ---------------- -TotEng = -3316.7842 KinEng = 643.2612 Temp = 298.0674 -PotEng = -3960.0454 E_bond = 0.1748 E_angle = 0.4388 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.9728 -E_coul = 27012.9560 E_long = -31739.5877 Press = 637.8442 -Volume = 10930.8451 ----------------- Step 95000 ----- CPU = 518.6857 (sec) ---------------- -TotEng = -3276.4085 KinEng = 726.5019 Temp = 336.6386 -PotEng = -4002.9105 E_bond = 0.2246 E_angle = 0.2361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.1381 -E_coul = 26989.7459 E_long = -31741.2551 Press = -60.5749 -Volume = 10950.1879 +TotEng = -3269.1088 KinEng = 629.5241 Temp = 291.7021 +PotEng = -3898.6330 E_bond = 0.1581 E_angle = 0.2539 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.5508 +E_coul = 27175.4584 E_long = -31787.0541 Press = 153.5492 +Volume = 10749.1883 +---------------- Step 5000 ----- CPU = 47.5179 (sec) ---------------- +TotEng = -3311.1931 KinEng = 644.8315 Temp = 298.7950 +PotEng = -3956.0246 E_bond = 0.2764 E_angle = 0.3242 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.4661 +E_coul = 27072.4198 E_long = -31789.5112 Press = 804.0134 +Volume = 10670.8543 +---------------- Step 10000 ----- CPU = 94.2108 (sec) ---------------- +TotEng = -3290.7907 KinEng = 668.9444 Temp = 309.9682 +PotEng = -3959.7350 E_bond = 0.1450 E_angle = 0.2545 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3002 +E_coul = 27088.1129 E_long = -31784.5476 Press = -361.7264 +Volume = 11020.1628 +---------------- Step 15000 ----- CPU = 140.7980 (sec) ---------------- +TotEng = -3323.4152 KinEng = 639.5807 Temp = 296.3620 +PotEng = -3962.9959 E_bond = 0.1591 E_angle = 0.3144 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.6105 +E_coul = 27079.8390 E_long = -31786.9188 Press = -438.7793 +Volume = 11074.3496 +---------------- Step 20000 ----- CPU = 186.8674 (sec) ---------------- +TotEng = -3256.6696 KinEng = 637.6601 Temp = 295.4720 +PotEng = -3894.3297 E_bond = 0.1232 E_angle = 0.2282 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3132 +E_coul = 27136.7256 E_long = -31786.7198 Press = 1022.5890 +Volume = 10823.1462 +---------------- Step 25000 ----- CPU = 236.1142 (sec) ---------------- +TotEng = -3238.1622 KinEng = 672.5131 Temp = 311.6218 +PotEng = -3910.6753 E_bond = 0.1998 E_angle = 0.3311 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.6647 +E_coul = 27175.2224 E_long = -31789.0932 Press = -543.2640 +Volume = 11104.6881 +---------------- Step 30000 ----- CPU = 285.2827 (sec) ---------------- +TotEng = -3285.7696 KinEng = 659.1446 Temp = 305.4273 +PotEng = -3944.9142 E_bond = 0.2193 E_angle = 0.2361 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.8814 +E_coul = 27115.4514 E_long = -31787.7025 Press = -674.5964 +Volume = 10991.3060 +---------------- Step 35000 ----- CPU = 335.1230 (sec) ---------------- +TotEng = -3281.1523 KinEng = 655.3221 Temp = 303.6560 +PotEng = -3936.4744 E_bond = 0.1252 E_angle = 0.2405 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9816 +E_coul = 27097.9082 E_long = -31785.7299 Press = 444.4941 +Volume = 10833.9320 +---------------- Step 40000 ----- CPU = 385.4578 (sec) ---------------- +TotEng = -3284.6512 KinEng = 636.9466 Temp = 295.1414 +PotEng = -3921.5978 E_bond = 0.2158 E_angle = 0.2468 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6571 +E_coul = 27130.7060 E_long = -31783.4234 Press = -323.7591 +Volume = 11025.2864 +---------------- Step 45000 ----- CPU = 435.8528 (sec) ---------------- +TotEng = -3301.1173 KinEng = 663.5572 Temp = 307.4720 +PotEng = -3964.6745 E_bond = 0.1435 E_angle = 0.2426 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7842 +E_coul = 27062.2682 E_long = -31788.1130 Press = -34.8195 +Volume = 11103.4280 +---------------- Step 50000 ----- CPU = 484.0580 (sec) ---------------- +TotEng = -3286.6214 KinEng = 660.4881 Temp = 306.0498 +PotEng = -3947.1095 E_bond = 0.2733 E_angle = 0.2382 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.5914 +E_coul = 27043.2775 E_long = -31786.4898 Press = 1061.0674 +Volume = 10905.9819 +---------------- Step 55000 ----- CPU = 535.5245 (sec) ---------------- +TotEng = -3287.8107 KinEng = 626.3881 Temp = 290.2489 +PotEng = -3914.1988 E_bond = 0.1321 E_angle = 0.2161 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.2395 +E_coul = 27095.9087 E_long = -31782.6951 Press = 1114.7451 +Volume = 10747.7816 +---------------- Step 60000 ----- CPU = 590.7827 (sec) ---------------- +TotEng = -3268.9305 KinEng = 663.5219 Temp = 307.4556 +PotEng = -3932.4524 E_bond = 0.0387 E_angle = 0.2243 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8278 +E_coul = 27088.2340 E_long = -31787.7772 Press = 736.5773 +Volume = 10960.7407 +---------------- Step 65000 ----- CPU = 646.2514 (sec) ---------------- +TotEng = -3239.3920 KinEng = 628.3413 Temp = 291.1540 +PotEng = -3867.7333 E_bond = 0.2140 E_angle = 0.3218 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.4882 +E_coul = 27159.5616 E_long = -31786.3189 Press = 858.9561 +Volume = 10995.1831 +---------------- Step 70000 ----- CPU = 701.4165 (sec) ---------------- +TotEng = -3245.0908 KinEng = 659.3803 Temp = 305.5365 +PotEng = -3904.4710 E_bond = 0.2191 E_angle = 0.2168 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.4613 +E_coul = 27155.2325 E_long = -31787.6007 Press = -106.5261 +Volume = 11116.8994 +---------------- Step 75000 ----- CPU = 755.9682 (sec) ---------------- +TotEng = -3293.5141 KinEng = 648.2340 Temp = 300.3717 +PotEng = -3941.7481 E_bond = 0.3648 E_angle = 0.2095 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.7454 +E_coul = 27123.6265 E_long = -31784.6943 Press = -437.4736 +Volume = 10942.2560 +---------------- Step 80000 ----- CPU = 812.6898 (sec) ---------------- +TotEng = -3316.7214 KinEng = 631.9480 Temp = 292.8252 +PotEng = -3948.6694 E_bond = 0.0609 E_angle = 0.2456 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.2018 +E_coul = 27165.3947 E_long = -31788.5725 Press = -1740.3063 +Volume = 11133.4331 +---------------- Step 85000 ----- CPU = 868.2741 (sec) ---------------- +TotEng = -3316.5300 KinEng = 641.9316 Temp = 297.4513 +PotEng = -3958.4616 E_bond = 0.1684 E_angle = 0.1970 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1048 +E_coul = 27092.9573 E_long = -31785.8892 Press = -445.3447 +Volume = 11025.6630 +---------------- Step 90000 ----- CPU = 924.2104 (sec) ---------------- +TotEng = -3288.5196 KinEng = 618.8581 Temp = 286.7598 +PotEng = -3907.3778 E_bond = 0.1085 E_angle = 0.2664 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.3980 +E_coul = 27149.2718 E_long = -31785.4225 Press = -76.9663 +Volume = 10942.7719 +---------------- Step 95000 ----- CPU = 980.5156 (sec) ---------------- +TotEng = -3257.4732 KinEng = 668.8912 Temp = 309.9435 +PotEng = -3926.3643 E_bond = 0.1600 E_angle = 0.2873 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.4822 +E_coul = 27163.1894 E_long = -31786.4833 Press = -915.2476 +Volume = 11058.2589 adapt lambda = 0.05 q1 = -0.012 q2 = 0.003 ----------------- Step 100000 ----- CPU = 546.3854 (sec) ---------------- -TotEng = -3232.0647 KinEng = 674.6984 Temp = 312.6345 -PotEng = -3906.7631 E_bond = 0.1183 E_angle = 0.4053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.1289 -E_coul = 27124.2335 E_long = -31740.6491 Press = -418.6039 -Volume = 11077.1292 ----------------- Step 105000 ----- CPU = 572.2697 (sec) ---------------- -TotEng = -3271.0465 KinEng = 685.9773 Temp = 317.8607 -PotEng = -3957.0239 E_bond = 0.1107 E_angle = 0.2906 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.1334 -E_coul = 27058.7135 E_long = -31742.2720 Press = 372.6259 -Volume = 10603.2133 ----------------- Step 110000 ----- CPU = 598.6223 (sec) ---------------- -TotEng = -3257.7451 KinEng = 677.4050 Temp = 313.8886 -PotEng = -3935.1501 E_bond = 0.1187 E_angle = 0.4192 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.6469 -E_coul = 27107.1266 E_long = -31740.4615 Press = -1218.7222 -Volume = 11024.4653 ----------------- Step 115000 ----- CPU = 624.5268 (sec) ---------------- -TotEng = -3288.1356 KinEng = 669.6165 Temp = 310.2797 -PotEng = -3957.7522 E_bond = 0.2138 E_angle = 0.4000 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7579 -E_coul = 27028.1736 E_long = -31741.2975 Press = 235.3398 -Volume = 11010.6784 ----------------- Step 120000 ----- CPU = 651.2378 (sec) ---------------- -TotEng = -3258.9732 KinEng = 660.2068 Temp = 305.9195 -PotEng = -3919.1800 E_bond = 0.1062 E_angle = 0.3601 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.5112 -E_coul = 27074.3584 E_long = -31737.5159 Press = 480.5022 -Volume = 10889.5093 ----------------- Step 125000 ----- CPU = 679.2538 (sec) ---------------- -TotEng = -3262.3583 KinEng = 630.4687 Temp = 292.1397 -PotEng = -3892.8270 E_bond = 0.0608 E_angle = 0.3174 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.5858 -E_coul = 27117.0328 E_long = -31740.8239 Press = 510.3724 -Volume = 10733.5975 ----------------- Step 130000 ----- CPU = 706.8704 (sec) ---------------- -TotEng = -3340.3648 KinEng = 676.5854 Temp = 313.5088 -PotEng = -4016.9501 E_bond = 0.1012 E_angle = 0.4369 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.9238 -E_coul = 26984.2239 E_long = -31738.6359 Press = -208.1264 -Volume = 10713.1285 ----------------- Step 135000 ----- CPU = 734.3259 (sec) ---------------- -TotEng = -3278.1990 KinEng = 658.0909 Temp = 304.9391 -PotEng = -3936.2899 E_bond = 0.0994 E_angle = 0.2636 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9063 -E_coul = 27064.0632 E_long = -31740.6224 Press = 355.0999 -Volume = 10827.9290 ----------------- Step 140000 ----- CPU = 762.4214 (sec) ---------------- -TotEng = -3327.5736 KinEng = 614.6640 Temp = 284.8163 -PotEng = -3942.2376 E_bond = 0.2048 E_angle = 0.2663 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.5283 -E_coul = 27070.5603 E_long = -31738.7974 Press = -143.3064 -Volume = 10945.5970 ----------------- Step 145000 ----- CPU = 790.0760 (sec) ---------------- -TotEng = -3316.3154 KinEng = 641.7423 Temp = 297.3636 -PotEng = -3958.0577 E_bond = 0.1033 E_angle = 0.2776 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.6203 -E_coul = 27022.1930 E_long = -31741.2518 Press = 660.9285 -Volume = 10793.1705 ----------------- Step 150000 ----- CPU = 818.2938 (sec) ---------------- -TotEng = -3221.0827 KinEng = 669.6278 Temp = 310.2849 -PotEng = -3890.7105 E_bond = 0.1552 E_angle = 0.3669 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0006 -E_coul = 27120.4012 E_long = -31738.6344 Press = 506.9948 -Volume = 10748.6804 ----------------- Step 155000 ----- CPU = 846.6573 (sec) ---------------- -TotEng = -3269.2863 KinEng = 643.3179 Temp = 298.0937 -PotEng = -3912.6042 E_bond = 0.0647 E_angle = 0.2916 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.6693 -E_coul = 27120.2866 E_long = -31740.9163 Press = -521.4009 -Volume = 11035.0934 ----------------- Step 160000 ----- CPU = 874.4077 (sec) ---------------- -TotEng = -3350.5393 KinEng = 619.7820 Temp = 287.1879 -PotEng = -3970.3213 E_bond = 0.2014 E_angle = 0.3665 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.1771 -E_coul = 26978.7248 E_long = -31740.7910 Press = 810.1786 -Volume = 10914.7769 ----------------- Step 165000 ----- CPU = 902.2532 (sec) ---------------- -TotEng = -3291.1925 KinEng = 646.3535 Temp = 299.5003 -PotEng = -3937.5459 E_bond = 0.0992 E_angle = 0.3285 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.4870 -E_coul = 27076.9629 E_long = -31739.4234 Press = -274.0108 -Volume = 11033.3167 ----------------- Step 170000 ----- CPU = 929.6395 (sec) ---------------- -TotEng = -3288.5245 KinEng = 661.6218 Temp = 306.5752 -PotEng = -3950.1463 E_bond = 0.1839 E_angle = 0.2734 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.8217 -E_coul = 27073.8429 E_long = -31739.2683 Press = -738.2523 -Volume = 11062.8618 ----------------- Step 175000 ----- CPU = 956.9414 (sec) ---------------- -TotEng = -3259.9029 KinEng = 650.7282 Temp = 301.5274 -PotEng = -3910.6310 E_bond = 0.0261 E_angle = 0.2969 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.0810 -E_coul = 27126.6395 E_long = -31741.6745 Press = -527.1596 -Volume = 10917.9530 ----------------- Step 180000 ----- CPU = 984.6290 (sec) ---------------- -TotEng = -3271.5032 KinEng = 651.0992 Temp = 301.6993 -PotEng = -3922.6024 E_bond = 0.0868 E_angle = 0.4716 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7380 -E_coul = 27059.0693 E_long = -31737.9680 Press = 710.2359 -Volume = 10897.7368 ----------------- Step 185000 ----- CPU = 1012.2824 (sec) ---------------- -TotEng = -3291.5730 KinEng = 657.0854 Temp = 304.4731 -PotEng = -3948.6583 E_bond = 0.1198 E_angle = 0.3491 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.9531 -E_coul = 27038.2201 E_long = -31741.3005 Press = 316.7792 -Volume = 10924.0849 ----------------- Step 190000 ----- CPU = 1039.4069 (sec) ---------------- -TotEng = -3295.0438 KinEng = 686.9260 Temp = 318.3003 -PotEng = -3981.9697 E_bond = 0.0848 E_angle = 0.4055 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.0901 -E_coul = 27005.7735 E_long = -31742.3237 Press = 227.2155 -Volume = 10982.8467 ----------------- Step 195000 ----- CPU = 1067.1256 (sec) ---------------- -TotEng = -3358.0564 KinEng = 657.4345 Temp = 304.6349 -PotEng = -4015.4909 E_bond = 0.1803 E_angle = 0.4141 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4799 -E_coul = 26946.2251 E_long = -31744.7903 Press = 470.8228 -Volume = 10725.2612 +---------------- Step 100000 ----- CPU = 1034.9365 (sec) ---------------- +TotEng = -3332.0069 KinEng = 629.4685 Temp = 291.6763 +PotEng = -3961.4754 E_bond = 0.2137 E_angle = 0.2890 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.0400 +E_coul = 27143.4296 E_long = -31787.4477 Press = -1725.2981 +Volume = 11323.7193 +---------------- Step 105000 ----- CPU = 1085.9359 (sec) ---------------- +TotEng = -3197.1497 KinEng = 667.4324 Temp = 309.2676 +PotEng = -3864.5822 E_bond = 0.1213 E_angle = 0.2374 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.2652 +E_coul = 27225.9318 E_long = -31784.1378 Press = -219.6181 +Volume = 10925.8629 +---------------- Step 110000 ----- CPU = 1136.9566 (sec) ---------------- +TotEng = -3349.9293 KinEng = 643.8977 Temp = 298.3624 +PotEng = -3993.8271 E_bond = 0.1509 E_angle = 0.3383 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3228 +E_coul = 27039.6075 E_long = -31788.2465 Press = 11.9189 +Volume = 10867.9023 +---------------- Step 115000 ----- CPU = 1188.1895 (sec) ---------------- +TotEng = -3317.5082 KinEng = 654.4623 Temp = 303.2577 +PotEng = -3971.9705 E_bond = 0.1603 E_angle = 0.2169 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.7166 +E_coul = 27026.9256 E_long = -31788.9898 Press = 368.1944 +Volume = 11196.1520 +---------------- Step 120000 ----- CPU = 1238.0627 (sec) ---------------- +TotEng = -3251.4023 KinEng = 664.3922 Temp = 307.8589 +PotEng = -3915.7945 E_bond = 0.1258 E_angle = 0.3686 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.8275 +E_coul = 27144.8854 E_long = -31786.0018 Press = -127.0011 +Volume = 11059.5827 +---------------- Step 125000 ----- CPU = 1292.7207 (sec) ---------------- +TotEng = -3318.0351 KinEng = 627.9325 Temp = 290.9646 +PotEng = -3945.9677 E_bond = 0.1347 E_angle = 0.3699 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.9501 +E_coul = 27152.9380 E_long = -31788.3604 Press = -1186.8081 +Volume = 11034.5262 +---------------- Step 130000 ----- CPU = 1347.3677 (sec) ---------------- +TotEng = -3250.2250 KinEng = 667.7822 Temp = 309.4297 +PotEng = -3918.0072 E_bond = 0.2314 E_angle = 0.2713 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3692 +E_coul = 27143.3063 E_long = -31784.1855 Press = -300.8016 +Volume = 11178.0315 +---------------- Step 135000 ----- CPU = 1402.9037 (sec) ---------------- +TotEng = -3263.6712 KinEng = 647.7476 Temp = 300.1463 +PotEng = -3911.4188 E_bond = 0.1018 E_angle = 0.3065 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.7727 +E_coul = 27188.2701 E_long = -31785.8699 Press = -907.8001 +Volume = 11034.7107 +---------------- Step 140000 ----- CPU = 1457.8414 (sec) ---------------- +TotEng = -3302.9281 KinEng = 666.4688 Temp = 308.8211 +PotEng = -3969.3969 E_bond = 0.1445 E_angle = 0.4720 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5814 +E_coul = 27074.8679 E_long = -31785.4627 Press = -484.5843 +Volume = 10968.1473 +---------------- Step 145000 ----- CPU = 1512.5667 (sec) ---------------- +TotEng = -3377.2108 KinEng = 612.1676 Temp = 283.6596 +PotEng = -3989.3784 E_bond = 0.1109 E_angle = 0.5086 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8224 +E_coul = 27053.8046 E_long = -31787.6248 Press = -302.3320 +Volume = 10873.1152 +---------------- Step 150000 ----- CPU = 1567.3492 (sec) ---------------- +TotEng = -3336.4059 KinEng = 612.2799 Temp = 283.7116 +PotEng = -3948.6858 E_bond = 0.1487 E_angle = 0.3181 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8782 +E_coul = 27110.8880 E_long = -31787.9189 Press = -343.8422 +Volume = 10905.2056 +---------------- Step 155000 ----- CPU = 1621.9281 (sec) ---------------- +TotEng = -3335.0450 KinEng = 659.6796 Temp = 305.6752 +PotEng = -3994.7246 E_bond = 0.1291 E_angle = 0.3016 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.5093 +E_coul = 26982.3446 E_long = -31787.0091 Press = 1316.6232 +Volume = 10724.6972 +---------------- Step 160000 ----- CPU = 1678.4944 (sec) ---------------- +TotEng = -3269.3194 KinEng = 631.3717 Temp = 292.5582 +PotEng = -3900.6911 E_bond = 0.0735 E_angle = 0.3417 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.6414 +E_coul = 27174.4332 E_long = -31787.1810 Press = -616.9903 +Volume = 11203.6664 +---------------- Step 165000 ----- CPU = 1733.7798 (sec) ---------------- +TotEng = -3324.9295 KinEng = 611.0613 Temp = 283.1469 +PotEng = -3935.9907 E_bond = 0.0719 E_angle = 0.4502 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3153 +E_coul = 27105.3052 E_long = -31786.1334 Press = 144.7806 +Volume = 11078.4581 +---------------- Step 170000 ----- CPU = 1789.4668 (sec) ---------------- +TotEng = -3257.6192 KinEng = 638.5346 Temp = 295.8773 +PotEng = -3896.1538 E_bond = 0.1240 E_angle = 0.3424 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.2031 +E_coul = 27184.7002 E_long = -31787.5236 Press = -247.1184 +Volume = 10945.0476 +---------------- Step 175000 ----- CPU = 1845.3638 (sec) ---------------- +TotEng = -3284.3963 KinEng = 664.7227 Temp = 308.0120 +PotEng = -3949.1189 E_bond = 0.1145 E_angle = 0.4642 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3383 +E_coul = 27096.3309 E_long = -31788.3670 Press = 315.6197 +Volume = 10868.1092 +---------------- Step 180000 ----- CPU = 1899.9373 (sec) ---------------- +TotEng = -3357.3858 KinEng = 618.5505 Temp = 286.6172 +PotEng = -3975.9363 E_bond = 0.0916 E_angle = 0.4066 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4365 +E_coul = 27067.3271 E_long = -31787.1982 Press = -254.1731 +Volume = 10866.8427 +---------------- Step 185000 ----- CPU = 1955.0984 (sec) ---------------- +TotEng = -3311.1597 KinEng = 652.5528 Temp = 302.3729 +PotEng = -3963.7126 E_bond = 0.0329 E_angle = 0.5279 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.2154 +E_coul = 27125.5347 E_long = -31788.0234 Press = -782.5608 +Volume = 10804.8067 +---------------- Step 190000 ----- CPU = 2010.4513 (sec) ---------------- +TotEng = -3344.1286 KinEng = 619.4900 Temp = 287.0525 +PotEng = -3963.6186 E_bond = 0.1329 E_angle = 0.3022 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.4556 +E_coul = 27056.3374 E_long = -31787.8468 Press = 435.0919 +Volume = 10943.8237 +---------------- Step 195000 ----- CPU = 2065.9736 (sec) ---------------- +TotEng = -3227.0095 KinEng = 655.8459 Temp = 303.8988 +PotEng = -3882.8554 E_bond = 0.2526 E_angle = 0.2322 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.4469 +E_coul = 27227.4274 E_long = -31786.2145 Press = -771.3441 +Volume = 10998.1299 adapt lambda = 0.1 q1 = -0.024 q2 = 0.006 ----------------- Step 200000 ----- CPU = 1095.0304 (sec) ---------------- -TotEng = -3259.8078 KinEng = 671.1486 Temp = 310.9896 -PotEng = -3930.9563 E_bond = 0.1388 E_angle = 0.2966 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2348 -E_coul = 27050.5360 E_long = -31741.1626 Press = 469.5988 -Volume = 10872.4819 ----------------- Step 205000 ----- CPU = 1121.6618 (sec) ---------------- -TotEng = -3243.1723 KinEng = 638.3577 Temp = 295.7953 -PotEng = -3881.5300 E_bond = 0.2700 E_angle = 0.2726 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6232 -E_coul = 27113.7001 E_long = -31736.3959 Press = 794.9127 -Volume = 11008.1431 ----------------- Step 210000 ----- CPU = 1148.4574 (sec) ---------------- -TotEng = -3329.5946 KinEng = 633.3521 Temp = 293.4758 -PotEng = -3962.9466 E_bond = 0.0481 E_angle = 0.3438 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.4640 -E_coul = 27032.2782 E_long = -31740.0807 Press = 4.2988 -Volume = 10739.8364 ----------------- Step 215000 ----- CPU = 1174.7515 (sec) ---------------- -TotEng = -3337.1625 KinEng = 607.2867 Temp = 281.3979 -PotEng = -3944.4492 E_bond = 0.1903 E_angle = 0.3128 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.8473 -E_coul = 27055.8530 E_long = -31738.6525 Press = -394.6548 -Volume = 10993.8313 ----------------- Step 220000 ----- CPU = 1201.1351 (sec) ---------------- -TotEng = -3209.5853 KinEng = 682.3633 Temp = 316.1861 -PotEng = -3891.9486 E_bond = 0.2832 E_angle = 0.3205 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9607 -E_coul = 27123.2097 E_long = -31739.7228 Press = -22.2628 -Volume = 11102.3507 ----------------- Step 225000 ----- CPU = 1228.8082 (sec) ---------------- -TotEng = -3322.7594 KinEng = 625.1802 Temp = 289.6892 -PotEng = -3947.9396 E_bond = 0.1025 E_angle = 0.2564 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.5009 -E_coul = 27082.2636 E_long = -31740.0630 Press = -765.9517 -Volume = 10884.0273 ----------------- Step 230000 ----- CPU = 1257.1685 (sec) ---------------- -TotEng = -3322.9409 KinEng = 639.7420 Temp = 296.4367 -PotEng = -3962.6829 E_bond = 0.0452 E_angle = 0.2021 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.1518 -E_coul = 27032.2382 E_long = -31740.3202 Press = 163.1334 -Volume = 10798.7402 ----------------- Step 235000 ----- CPU = 1284.5631 (sec) ---------------- -TotEng = -3321.0249 KinEng = 625.8561 Temp = 290.0024 -PotEng = -3946.8810 E_bond = 0.1427 E_angle = 0.3780 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.2083 -E_coul = 26984.0555 E_long = -31739.6656 Press = 1818.7719 -Volume = 10666.8589 ----------------- Step 240000 ----- CPU = 1312.1212 (sec) ---------------- -TotEng = -3265.7813 KinEng = 668.0412 Temp = 309.5497 -PotEng = -3933.8225 E_bond = 0.0348 E_angle = 0.2148 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.0224 -E_coul = 27107.0247 E_long = -31739.1192 Press = -848.6245 -Volume = 11094.4949 ----------------- Step 245000 ----- CPU = 1339.3454 (sec) ---------------- -TotEng = -3282.6345 KinEng = 670.7078 Temp = 310.7853 -PotEng = -3953.3423 E_bond = 0.1940 E_angle = 0.2369 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1046 -E_coul = 27044.8698 E_long = -31740.7475 Press = -317.3824 -Volume = 11326.6787 ----------------- Step 250000 ----- CPU = 1366.4926 (sec) ---------------- -TotEng = -3316.1093 KinEng = 657.5416 Temp = 304.6845 -PotEng = -3973.6509 E_bond = 0.2556 E_angle = 0.3935 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.7909 -E_coul = 26968.5269 E_long = -31740.6179 Press = 802.2799 -Volume = 10957.9765 ----------------- Step 255000 ----- CPU = 1394.3281 (sec) ---------------- -TotEng = -3281.7676 KinEng = 650.1381 Temp = 301.2540 -PotEng = -3931.9057 E_bond = 0.0493 E_angle = 0.3249 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8295 -E_coul = 27083.0156 E_long = -31737.1250 Press = -214.8820 -Volume = 10835.9841 ----------------- Step 260000 ----- CPU = 1422.7313 (sec) ---------------- -TotEng = -3365.1211 KinEng = 645.3931 Temp = 299.0552 -PotEng = -4010.5142 E_bond = 0.1040 E_angle = 0.2522 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.4379 -E_coul = 26956.4772 E_long = -31741.7854 Press = 480.1212 -Volume = 10793.0260 ----------------- Step 265000 ----- CPU = 1450.2150 (sec) ---------------- -TotEng = -3309.8989 KinEng = 642.7390 Temp = 297.8254 -PotEng = -3952.6379 E_bond = 0.0508 E_angle = 0.3651 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.9661 -E_coul = 27019.8943 E_long = -31740.9143 Press = 528.2783 -Volume = 10919.3245 ----------------- Step 270000 ----- CPU = 1478.0029 (sec) ---------------- -TotEng = -3319.9717 KinEng = 642.9644 Temp = 297.9299 -PotEng = -3962.9361 E_bond = 0.1407 E_angle = 0.3790 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.5787 -E_coul = 27057.7499 E_long = -31742.7843 Press = -273.3351 -Volume = 10706.3206 ----------------- Step 275000 ----- CPU = 1505.4406 (sec) ---------------- -TotEng = -3285.7709 KinEng = 643.6188 Temp = 298.2331 -PotEng = -3929.3897 E_bond = 0.1521 E_angle = 0.1905 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.9129 -E_coul = 27085.2585 E_long = -31737.9037 Press = -384.4737 -Volume = 11115.2541 ----------------- Step 280000 ----- CPU = 1533.9537 (sec) ---------------- -TotEng = -3320.9437 KinEng = 630.9156 Temp = 292.3468 -PotEng = -3951.8593 E_bond = 0.1274 E_angle = 0.2147 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.8672 -E_coul = 27074.7043 E_long = -31741.7729 Press = -586.5015 -Volume = 10992.3849 ----------------- Step 285000 ----- CPU = 1562.1209 (sec) ---------------- -TotEng = -3350.4514 KinEng = 628.4556 Temp = 291.2069 -PotEng = -3978.9070 E_bond = 0.2041 E_angle = 0.3220 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3939 -E_coul = 27020.0731 E_long = -31739.9001 Press = -184.4614 -Volume = 10849.9147 ----------------- Step 290000 ----- CPU = 1589.5863 (sec) ---------------- -TotEng = -3324.7675 KinEng = 641.7161 Temp = 297.3515 -PotEng = -3966.4837 E_bond = 0.1008 E_angle = 0.4234 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.6110 -E_coul = 27063.5042 E_long = -31742.1230 Press = -592.8497 -Volume = 10842.4372 ----------------- Step 295000 ----- CPU = 1616.9611 (sec) ---------------- -TotEng = -3343.6718 KinEng = 636.2258 Temp = 294.8074 -PotEng = -3979.8976 E_bond = 0.0771 E_angle = 0.2271 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3694 -E_coul = 27024.4263 E_long = -31739.9975 Press = -406.2132 -Volume = 10974.6736 +---------------- Step 200000 ----- CPU = 2121.2421 (sec) ---------------- +TotEng = -3293.9649 KinEng = 661.7767 Temp = 306.6469 +PotEng = -3955.7416 E_bond = 0.1846 E_angle = 0.3769 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.9871 +E_coul = 27148.1121 E_long = -31786.4024 Press = -987.9756 +Volume = 10898.2942 +---------------- Step 205000 ----- CPU = 2166.0516 (sec) ---------------- +TotEng = -3278.5795 KinEng = 658.8195 Temp = 305.2766 +PotEng = -3937.3990 E_bond = 0.0656 E_angle = 0.3437 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8504 +E_coul = 27089.7601 E_long = -31787.4188 Press = 856.5469 +Volume = 10770.6767 +---------------- Step 210000 ----- CPU = 2214.5155 (sec) ---------------- +TotEng = -3287.7191 KinEng = 642.0682 Temp = 297.5146 +PotEng = -3929.7874 E_bond = 0.2284 E_angle = 0.3974 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.1790 +E_coul = 27085.4228 E_long = -31788.0150 Press = 672.0378 +Volume = 10973.4025 +---------------- Step 215000 ----- CPU = 2264.7782 (sec) ---------------- +TotEng = -3298.0412 KinEng = 671.6057 Temp = 311.2014 +PotEng = -3969.6469 E_bond = 0.1229 E_angle = 0.2084 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3569 +E_coul = 27097.7752 E_long = -31790.1103 Press = -533.2269 +Volume = 10977.1567 +---------------- Step 220000 ----- CPU = 2315.4640 (sec) ---------------- +TotEng = -3285.1191 KinEng = 664.5622 Temp = 307.9376 +PotEng = -3949.6812 E_bond = 0.0943 E_angle = 0.3765 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2111 +E_coul = 27065.1937 E_long = -31788.5568 Press = 409.3673 +Volume = 11077.8862 +---------------- Step 225000 ----- CPU = 2369.7489 (sec) ---------------- +TotEng = -3320.4321 KinEng = 654.9474 Temp = 303.4824 +PotEng = -3975.3795 E_bond = 0.2908 E_angle = 0.3985 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1011 +E_coul = 27061.2125 E_long = -31786.3824 Press = -226.6177 +Volume = 10925.5319 +---------------- Step 230000 ----- CPU = 2423.8576 (sec) ---------------- +TotEng = -3293.5693 KinEng = 621.8614 Temp = 288.1514 +PotEng = -3915.4307 E_bond = 0.2306 E_angle = 0.4108 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9077 +E_coul = 27136.9462 E_long = -31787.9260 Press = 239.6075 +Volume = 10942.2908 +---------------- Step 235000 ----- CPU = 2479.0940 (sec) ---------------- +TotEng = -3310.9096 KinEng = 653.8833 Temp = 302.9894 +PotEng = -3964.7929 E_bond = 0.0503 E_angle = 0.4233 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.2305 +E_coul = 27128.8616 E_long = -31786.3585 Press = -1189.1357 +Volume = 11049.1453 +---------------- Step 240000 ----- CPU = 2533.1164 (sec) ---------------- +TotEng = -3261.6880 KinEng = 623.7421 Temp = 289.0229 +PotEng = -3885.4301 E_bond = 0.2906 E_angle = 0.2601 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.7703 +E_coul = 27198.9125 E_long = -31789.6636 Press = -324.5413 +Volume = 10984.9337 +---------------- Step 245000 ----- CPU = 2587.6653 (sec) ---------------- +TotEng = -3313.1073 KinEng = 652.8379 Temp = 302.5049 +PotEng = -3965.9451 E_bond = 0.2225 E_angle = 0.2517 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.9677 +E_coul = 27068.4085 E_long = -31789.7956 Press = 40.0443 +Volume = 10943.6577 +---------------- Step 250000 ----- CPU = 2642.5368 (sec) ---------------- +TotEng = -3298.3930 KinEng = 641.8840 Temp = 297.4293 +PotEng = -3940.2770 E_bond = 0.2166 E_angle = 0.4466 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.4978 +E_coul = 27071.3394 E_long = -31787.7774 Press = 950.2180 +Volume = 10843.9917 +---------------- Step 255000 ----- CPU = 2698.0253 (sec) ---------------- +TotEng = -3228.4629 KinEng = 662.2552 Temp = 306.8686 +PotEng = -3890.7181 E_bond = 0.0536 E_angle = 0.3964 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.2179 +E_coul = 27204.1738 E_long = -31784.5599 Press = -155.4188 +Volume = 10767.7789 +---------------- Step 260000 ----- CPU = 2753.7401 (sec) ---------------- +TotEng = -3273.2818 KinEng = 678.2893 Temp = 314.2983 +PotEng = -3951.5711 E_bond = 0.1372 E_angle = 0.5335 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0341 +E_coul = 27089.9291 E_long = -31786.2050 Press = -163.7115 +Volume = 11054.3120 +---------------- Step 265000 ----- CPU = 2808.9449 (sec) ---------------- +TotEng = -3368.5845 KinEng = 597.8951 Temp = 277.0462 +PotEng = -3966.4797 E_bond = 0.1723 E_angle = 0.2869 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.9709 +E_coul = 27012.3249 E_long = -31787.2346 Press = 806.9489 +Volume = 10939.2628 +---------------- Step 270000 ----- CPU = 2864.6447 (sec) ---------------- +TotEng = -3293.9172 KinEng = 672.0703 Temp = 311.4167 +PotEng = -3965.9875 E_bond = 0.1174 E_angle = 0.4745 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.1109 +E_coul = 27059.4374 E_long = -31787.1278 Press = -90.0438 +Volume = 11121.5998 +---------------- Step 275000 ----- CPU = 2920.7466 (sec) ---------------- +TotEng = -3244.9924 KinEng = 651.3885 Temp = 301.8333 +PotEng = -3896.3808 E_bond = 0.1627 E_angle = 0.4489 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.0749 +E_coul = 27147.0446 E_long = -31786.1119 Press = 166.7810 +Volume = 11100.0277 +---------------- Step 280000 ----- CPU = 2977.2133 (sec) ---------------- +TotEng = -3241.4097 KinEng = 671.4902 Temp = 311.1478 +PotEng = -3912.8999 E_bond = 0.1203 E_angle = 0.5654 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.9846 +E_coul = 27177.6589 E_long = -31786.2292 Press = -882.1630 +Volume = 11186.6783 +---------------- Step 285000 ----- CPU = 3033.0398 (sec) ---------------- +TotEng = -3314.5510 KinEng = 659.6064 Temp = 305.6413 +PotEng = -3974.1574 E_bond = 0.1511 E_angle = 0.3198 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3815 +E_coul = 27090.7327 E_long = -31787.7426 Press = -402.7173 +Volume = 10909.9835 +---------------- Step 290000 ----- CPU = 3088.8472 (sec) ---------------- +TotEng = -3263.2929 KinEng = 650.9084 Temp = 301.6109 +PotEng = -3914.2013 E_bond = 0.0599 E_angle = 0.3040 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7182 +E_coul = 27127.4976 E_long = -31787.7810 Press = 424.0390 +Volume = 10908.0951 +---------------- Step 295000 ----- CPU = 3144.7530 (sec) ---------------- +TotEng = -3321.0604 KinEng = 617.4654 Temp = 286.1144 +PotEng = -3938.5258 E_bond = 0.1016 E_angle = 0.5806 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2761 +E_coul = 27159.3959 E_long = -31788.8800 Press = -1226.3434 +Volume = 11145.3386 adapt lambda = 0.15 q1 = -0.036 q2 = 0.009 ----------------- Step 300000 ----- CPU = 1644.7993 (sec) ---------------- -TotEng = -3346.4172 KinEng = 604.2284 Temp = 279.9808 -PotEng = -3950.6455 E_bond = 0.2265 E_angle = 0.3702 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.0266 -E_coul = 27078.2249 E_long = -31740.4938 Press = -857.7605 -Volume = 11117.5459 ----------------- Step 305000 ----- CPU = 1670.3319 (sec) ---------------- -TotEng = -3306.6144 KinEng = 683.8854 Temp = 316.8914 -PotEng = -3990.4999 E_bond = 0.1650 E_angle = 0.2876 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.7151 -E_coul = 27007.9072 E_long = -31740.5747 Press = -288.3131 -Volume = 11011.4628 ----------------- Step 310000 ----- CPU = 1696.5861 (sec) ---------------- -TotEng = -3355.0605 KinEng = 629.8822 Temp = 291.8680 -PotEng = -3984.9427 E_bond = 0.1801 E_angle = 0.2669 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7797 -E_coul = 27016.5981 E_long = -31738.7675 Press = -108.3070 -Volume = 10730.8784 ----------------- Step 315000 ----- CPU = 1722.8702 (sec) ---------------- -TotEng = -3300.4546 KinEng = 659.2538 Temp = 305.4779 -PotEng = -3959.7085 E_bond = 0.0132 E_angle = 0.4336 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1981 -E_coul = 27011.9363 E_long = -31740.2896 Press = 489.3681 -Volume = 10894.1738 ----------------- Step 320000 ----- CPU = 1748.8421 (sec) ---------------- -TotEng = -3316.2796 KinEng = 628.9496 Temp = 291.4358 -PotEng = -3945.2292 E_bond = 0.1337 E_angle = 0.4875 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1000 -E_coul = 27025.0086 E_long = -31738.9590 Press = 322.6977 -Volume = 10943.4271 ----------------- Step 325000 ----- CPU = 1776.4532 (sec) ---------------- -TotEng = -3262.5305 KinEng = 657.8219 Temp = 304.8144 -PotEng = -3920.3523 E_bond = 0.2952 E_angle = 0.2663 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.5582 -E_coul = 27066.1767 E_long = -31738.6487 Press = 96.2963 -Volume = 11196.8959 ----------------- Step 330000 ----- CPU = 1804.1878 (sec) ---------------- -TotEng = -3278.8694 KinEng = 677.5818 Temp = 313.9705 -PotEng = -3956.4512 E_bond = 0.1589 E_angle = 0.3316 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.0507 -E_coul = 26997.7398 E_long = -31738.7321 Press = 911.1279 -Volume = 10908.3457 ----------------- Step 335000 ----- CPU = 1831.6942 (sec) ---------------- -TotEng = -3314.3444 KinEng = 628.2781 Temp = 291.1247 -PotEng = -3942.6225 E_bond = 0.0631 E_angle = 0.3994 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4207 -E_coul = 27057.9059 E_long = -31743.4117 Press = -263.2359 -Volume = 11042.8887 ----------------- Step 340000 ----- CPU = 1859.4347 (sec) ---------------- -TotEng = -3341.2686 KinEng = 626.1831 Temp = 290.1539 -PotEng = -3967.4516 E_bond = 0.2483 E_angle = 0.3132 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9000 -E_coul = 27024.4735 E_long = -31739.3868 Press = -116.5567 -Volume = 10915.3251 ----------------- Step 345000 ----- CPU = 1887.4571 (sec) ---------------- -TotEng = -3271.3385 KinEng = 654.9594 Temp = 303.4880 -PotEng = -3926.2978 E_bond = 0.0212 E_angle = 0.3413 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.1695 -E_coul = 27142.3697 E_long = -31740.1995 Press = -1354.9880 -Volume = 10996.1150 ----------------- Step 350000 ----- CPU = 1915.1782 (sec) ---------------- -TotEng = -3278.0230 KinEng = 656.2163 Temp = 304.0704 -PotEng = -3934.2393 E_bond = 0.1576 E_angle = 0.2989 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.2106 -E_coul = 27123.7947 E_long = -31741.7012 Press = -1002.0608 -Volume = 10937.1323 ----------------- Step 355000 ----- CPU = 1942.7485 (sec) ---------------- -TotEng = -3237.8586 KinEng = 630.3777 Temp = 292.0976 -PotEng = -3868.2363 E_bond = 0.1303 E_angle = 0.3001 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.7532 -E_coul = 27137.4075 E_long = -31737.8274 Press = 367.0159 -Volume = 10894.7368 ----------------- Step 360000 ----- CPU = 1970.3011 (sec) ---------------- -TotEng = -3334.2474 KinEng = 642.3372 Temp = 297.6392 -PotEng = -3976.5846 E_bond = 0.1377 E_angle = 0.2443 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.2302 -E_coul = 26982.4262 E_long = -31740.6230 Press = 305.1597 -Volume = 11145.9167 ----------------- Step 365000 ----- CPU = 1997.8004 (sec) ---------------- -TotEng = -3351.4525 KinEng = 657.7541 Temp = 304.7830 -PotEng = -4009.2066 E_bond = 0.0455 E_angle = 0.3368 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9291 -E_coul = 27006.9191 E_long = -31740.4371 Press = -1085.0977 -Volume = 11048.7430 ----------------- Step 370000 ----- CPU = 2025.5534 (sec) ---------------- -TotEng = -3331.1216 KinEng = 606.4029 Temp = 280.9884 -PotEng = -3937.5245 E_bond = 0.1426 E_angle = 0.2678 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.7706 -E_coul = 27011.4547 E_long = -31741.1601 Press = 1325.2749 -Volume = 10813.7254 ----------------- Step 375000 ----- CPU = 2053.2879 (sec) ---------------- -TotEng = -3277.9347 KinEng = 653.2190 Temp = 302.6815 -PotEng = -3931.1536 E_bond = 0.0342 E_angle = 0.3047 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.8455 -E_coul = 27039.9496 E_long = -31739.2876 Press = 588.5470 -Volume = 10941.7866 ----------------- Step 380000 ----- CPU = 2080.4584 (sec) ---------------- -TotEng = -3358.8214 KinEng = 651.4027 Temp = 301.8399 -PotEng = -4010.2241 E_bond = 0.0427 E_angle = 0.2368 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.8547 -E_coul = 26938.6302 E_long = -31739.9885 Press = 418.6011 -Volume = 10855.7961 ----------------- Step 385000 ----- CPU = 2108.1752 (sec) ---------------- -TotEng = -3320.1212 KinEng = 658.0814 Temp = 304.9346 -PotEng = -3978.2025 E_bond = 0.2184 E_angle = 0.2858 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.9894 -E_coul = 26969.5538 E_long = -31742.2499 Press = 1419.7230 -Volume = 10605.2445 ----------------- Step 390000 ----- CPU = 2135.9904 (sec) ---------------- -TotEng = -3294.3937 KinEng = 640.0008 Temp = 296.5566 -PotEng = -3934.3946 E_bond = 0.0548 E_angle = 0.3586 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.7041 -E_coul = 27080.7725 E_long = -31741.2845 Press = -130.3175 -Volume = 10901.2631 ----------------- Step 395000 ----- CPU = 2163.7560 (sec) ---------------- -TotEng = -3300.9249 KinEng = 664.7617 Temp = 308.0301 -PotEng = -3965.6866 E_bond = 0.0624 E_angle = 0.3417 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5935 -E_coul = 26990.6611 E_long = -31739.3452 Press = 298.1054 -Volume = 11121.3347 +---------------- Step 300000 ----- CPU = 3199.7272 (sec) ---------------- +TotEng = -3292.3608 KinEng = 663.7269 Temp = 307.5506 +PotEng = -3956.0876 E_bond = 0.2376 E_angle = 0.3234 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.8039 +E_coul = 27109.9418 E_long = -31790.3942 Press = -366.8584 +Volume = 10791.4594 +---------------- Step 305000 ----- CPU = 3251.6331 (sec) ---------------- +TotEng = -3248.7097 KinEng = 659.7807 Temp = 305.7220 +PotEng = -3908.4904 E_bond = 0.0947 E_angle = 0.3841 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5610 +E_coul = 27104.0505 E_long = -31785.5807 Press = 1188.1181 +Volume = 10881.6314 +---------------- Step 310000 ----- CPU = 3303.4851 (sec) ---------------- +TotEng = -3370.0036 KinEng = 602.2536 Temp = 279.0658 +PotEng = -3972.2572 E_bond = 0.0360 E_angle = 0.2919 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.8022 +E_coul = 27058.5745 E_long = -31786.9619 Press = -487.2069 +Volume = 11170.0835 +---------------- Step 315000 ----- CPU = 3353.7355 (sec) ---------------- +TotEng = -3327.8381 KinEng = 615.9060 Temp = 285.3918 +PotEng = -3943.7441 E_bond = 0.1750 E_angle = 0.3290 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3325 +E_coul = 27081.5647 E_long = -31788.1454 Press = 191.6572 +Volume = 10959.5001 +---------------- Step 320000 ----- CPU = 3404.2413 (sec) ---------------- +TotEng = -3302.3418 KinEng = 647.2356 Temp = 299.9090 +PotEng = -3949.5774 E_bond = 0.1223 E_angle = 0.2695 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.1176 +E_coul = 27067.2370 E_long = -31787.3238 Press = 808.3187 +Volume = 10821.3353 +---------------- Step 325000 ----- CPU = 3458.7675 (sec) ---------------- +TotEng = -3357.9859 KinEng = 638.2209 Temp = 295.7319 +PotEng = -3996.2068 E_bond = 0.2723 E_angle = 0.4196 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8923 +E_coul = 27049.1898 E_long = -31786.9808 Press = -361.3357 +Volume = 10859.6913 +---------------- Step 330000 ----- CPU = 3513.8797 (sec) ---------------- +TotEng = -3366.4176 KinEng = 617.4178 Temp = 286.0924 +PotEng = -3983.8355 E_bond = 0.0587 E_angle = 0.4963 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.1391 +E_coul = 27027.1426 E_long = -31790.6722 Press = 1017.6342 +Volume = 10574.6723 +---------------- Step 335000 ----- CPU = 3567.8067 (sec) ---------------- +TotEng = -3250.0160 KinEng = 653.9707 Temp = 303.0299 +PotEng = -3903.9868 E_bond = 0.2190 E_angle = 0.2883 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.5084 +E_coul = 27110.7309 E_long = -31785.7333 Press = 1069.6626 +Volume = 10912.6989 +---------------- Step 340000 ----- CPU = 3622.2843 (sec) ---------------- +TotEng = -3258.0760 KinEng = 634.4024 Temp = 293.9625 +PotEng = -3892.4784 E_bond = 0.0569 E_angle = 0.7007 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.5949 +E_coul = 27100.9306 E_long = -31786.7615 Press = 942.3654 +Volume = 11235.8548 +---------------- Step 345000 ----- CPU = 3676.7150 (sec) ---------------- +TotEng = -3263.9771 KinEng = 653.1003 Temp = 302.6265 +PotEng = -3917.0774 E_bond = 0.0603 E_angle = 0.2864 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.0649 +E_coul = 27135.2147 E_long = -31788.7037 Press = 249.1921 +Volume = 10857.0182 +---------------- Step 350000 ----- CPU = 3731.7910 (sec) ---------------- +TotEng = -3323.1956 KinEng = 662.7569 Temp = 307.1011 +PotEng = -3985.9525 E_bond = 0.1397 E_angle = 0.3403 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4996 +E_coul = 27047.2927 E_long = -31789.2248 Press = -8.6939 +Volume = 11043.0829 +---------------- Step 355000 ----- CPU = 3789.0913 (sec) ---------------- +TotEng = -3276.0473 KinEng = 659.8020 Temp = 305.7319 +PotEng = -3935.8493 E_bond = 0.1867 E_angle = 0.3942 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1620 +E_coul = 27101.1308 E_long = -31786.7229 Press = 479.9948 +Volume = 10860.6611 +---------------- Step 360000 ----- CPU = 3843.5311 (sec) ---------------- +TotEng = -3290.7023 KinEng = 663.3814 Temp = 307.3905 +PotEng = -3954.0837 E_bond = 0.0763 E_angle = 0.3135 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.6279 +E_coul = 27016.4943 E_long = -31787.5957 Press = 1399.5060 +Volume = 10985.7386 +---------------- Step 365000 ----- CPU = 3897.3475 (sec) ---------------- +TotEng = -3241.4656 KinEng = 686.5173 Temp = 318.1109 +PotEng = -3927.9829 E_bond = 0.1802 E_angle = 0.3219 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.8176 +E_coul = 27153.0295 E_long = -31788.3322 Press = -644.2319 +Volume = 11097.5925 +---------------- Step 370000 ----- CPU = 3951.8425 (sec) ---------------- +TotEng = -3254.2912 KinEng = 630.5727 Temp = 292.1879 +PotEng = -3884.8638 E_bond = 0.0466 E_angle = 0.6075 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7478 +E_coul = 27195.6811 E_long = -31787.9469 Press = -289.4529 +Volume = 11149.5090 +---------------- Step 375000 ----- CPU = 4008.6895 (sec) ---------------- +TotEng = -3296.8246 KinEng = 659.7649 Temp = 305.7147 +PotEng = -3956.5894 E_bond = 0.1175 E_angle = 0.6184 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.2071 +E_coul = 27132.6634 E_long = -31789.1958 Press = -794.8669 +Volume = 11064.1021 +---------------- Step 380000 ----- CPU = 4056.6962 (sec) ---------------- +TotEng = -3255.0555 KinEng = 677.7971 Temp = 314.0703 +PotEng = -3932.8527 E_bond = 0.0899 E_angle = 0.6129 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.7793 +E_coul = 27160.2968 E_long = -31786.6317 Press = -990.0404 +Volume = 11232.6263 +---------------- Step 385000 ----- CPU = 4106.3262 (sec) ---------------- +TotEng = -3221.8689 KinEng = 659.7206 Temp = 305.6942 +PotEng = -3881.5895 E_bond = 0.2317 E_angle = 0.5782 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1283 +E_coul = 27174.0917 E_long = -31787.6195 Press = 325.1675 +Volume = 10997.1503 +---------------- Step 390000 ----- CPU = 4155.9928 (sec) ---------------- +TotEng = -3298.5237 KinEng = 644.4345 Temp = 298.6111 +PotEng = -3942.9582 E_bond = 0.1280 E_angle = 0.6100 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7041 +E_coul = 27068.3467 E_long = -31787.7470 Press = 977.0982 +Volume = 10832.5666 +---------------- Step 395000 ----- CPU = 4205.7741 (sec) ---------------- +TotEng = -3340.2831 KinEng = 597.4066 Temp = 276.8198 +PotEng = -3937.6897 E_bond = 0.0515 E_angle = 0.6825 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.0541 +E_coul = 27072.2096 E_long = -31784.6873 Press = 624.5334 +Volume = 10981.3987 adapt lambda = 0.2 q1 = -0.048 q2 = 0.012 ----------------- Step 400000 ----- CPU = 2191.2959 (sec) ---------------- -TotEng = -3246.1250 KinEng = 682.1667 Temp = 316.0950 -PotEng = -3928.2917 E_bond = 0.2894 E_angle = 0.3549 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2351 -E_coul = 27060.3829 E_long = -31739.5540 Press = 311.1713 -Volume = 10882.8690 ----------------- Step 405000 ----- CPU = 2217.3101 (sec) ---------------- -TotEng = -3255.6859 KinEng = 651.3060 Temp = 301.7951 -PotEng = -3906.9919 E_bond = 0.1652 E_angle = 0.3982 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4023 -E_coul = 27050.8639 E_long = -31739.8215 Press = 958.5765 -Volume = 11039.6630 ----------------- Step 410000 ----- CPU = 2244.0237 (sec) ---------------- -TotEng = -3333.4300 KinEng = 625.7145 Temp = 289.9368 -PotEng = -3959.1445 E_bond = 0.1042 E_angle = 0.2586 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.2227 -E_coul = 27076.7567 E_long = -31740.4868 Press = -531.7564 -Volume = 10773.4398 ----------------- Step 415000 ----- CPU = 2269.8853 (sec) ---------------- -TotEng = -3337.8094 KinEng = 643.4172 Temp = 298.1397 -PotEng = -3981.2267 E_bond = 0.1246 E_angle = 0.3721 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.6386 -E_coul = 27063.9476 E_long = -31742.3095 Press = -1122.7095 -Volume = 10947.8136 ----------------- Step 420000 ----- CPU = 2295.9183 (sec) ---------------- -TotEng = -3298.8651 KinEng = 644.2710 Temp = 298.5353 -PotEng = -3943.1361 E_bond = 0.2269 E_angle = 0.2278 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.7575 -E_coul = 27091.8826 E_long = -31741.2309 Press = -359.5946 -Volume = 10775.3738 ----------------- Step 425000 ----- CPU = 2324.3818 (sec) ---------------- -TotEng = -3310.7214 KinEng = 647.3880 Temp = 299.9796 -PotEng = -3958.1094 E_bond = 0.1677 E_angle = 0.2602 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.4366 -E_coul = 27020.6692 E_long = -31740.6431 Press = 105.4930 -Volume = 11047.6084 ----------------- Step 430000 ----- CPU = 2351.8194 (sec) ---------------- -TotEng = -3241.6630 KinEng = 704.5363 Temp = 326.4604 -PotEng = -3946.1993 E_bond = 0.1414 E_angle = 0.2102 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.3649 -E_coul = 26983.1837 E_long = -31741.0997 Press = 1637.3387 -Volume = 10800.2837 ----------------- Step 435000 ----- CPU = 2378.9488 (sec) ---------------- -TotEng = -3285.1563 KinEng = 657.9236 Temp = 304.8615 -PotEng = -3943.0799 E_bond = 0.2125 E_angle = 0.4217 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.3600 -E_coul = 27025.2515 E_long = -31740.3256 Press = 577.8952 -Volume = 11098.7038 ----------------- Step 440000 ----- CPU = 2406.9335 (sec) ---------------- -TotEng = -3275.9913 KinEng = 679.4551 Temp = 314.8386 -PotEng = -3955.4464 E_bond = 0.0930 E_angle = 0.2239 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.1163 -E_coul = 27056.7793 E_long = -31741.6589 Press = 149.4224 -Volume = 10861.7130 ----------------- Step 445000 ----- CPU = 2434.2375 (sec) ---------------- -TotEng = -3256.1227 KinEng = 678.4560 Temp = 314.3756 -PotEng = -3934.5787 E_bond = 0.2014 E_angle = 0.2712 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6289 -E_coul = 27077.1505 E_long = -31741.8306 Press = -205.1733 -Volume = 11052.3050 ----------------- Step 450000 ----- CPU = 2461.9852 (sec) ---------------- -TotEng = -3316.2516 KinEng = 669.9983 Temp = 310.4565 -PotEng = -3986.2499 E_bond = 0.1355 E_angle = 0.3383 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.6083 -E_coul = 26935.5900 E_long = -31741.9220 Press = 836.9027 -Volume = 11220.3642 ----------------- Step 455000 ----- CPU = 2489.5171 (sec) ---------------- -TotEng = -3275.4053 KinEng = 652.4070 Temp = 302.3053 -PotEng = -3927.8123 E_bond = 0.0731 E_angle = 0.2444 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.8453 -E_coul = 27076.3145 E_long = -31739.2897 Press = -279.5371 -Volume = 11147.9552 ----------------- Step 460000 ----- CPU = 2517.6559 (sec) ---------------- -TotEng = -3254.0011 KinEng = 652.2493 Temp = 302.2322 -PotEng = -3906.2504 E_bond = 0.1548 E_angle = 0.2420 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1096 -E_coul = 27117.5314 E_long = -31743.2883 Press = 233.5202 -Volume = 10753.5280 ----------------- Step 465000 ----- CPU = 2545.5587 (sec) ---------------- -TotEng = -3333.8684 KinEng = 624.0063 Temp = 289.1453 -PotEng = -3957.8747 E_bond = 0.2285 E_angle = 0.2550 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4699 -E_coul = 26998.6818 E_long = -31739.5099 Press = 359.1056 -Volume = 11095.6582 ----------------- Step 470000 ----- CPU = 2572.7026 (sec) ---------------- -TotEng = -3282.2662 KinEng = 652.9442 Temp = 302.5542 -PotEng = -3935.2104 E_bond = 0.0489 E_angle = 0.2830 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.8804 -E_coul = 27055.1197 E_long = -31740.5425 Press = -66.0841 -Volume = 11088.5194 ----------------- Step 475000 ----- CPU = 2600.1579 (sec) ---------------- -TotEng = -3343.5231 KinEng = 625.3249 Temp = 289.7563 -PotEng = -3968.8480 E_bond = 0.2169 E_angle = 0.2911 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.1363 -E_coul = 26999.9287 E_long = -31744.4211 Press = 22.6295 -Volume = 11207.3212 ----------------- Step 480000 ----- CPU = 2627.5454 (sec) ---------------- -TotEng = -3305.3895 KinEng = 634.2649 Temp = 293.8988 -PotEng = -3939.6544 E_bond = 0.0955 E_angle = 0.2574 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4612 -E_coul = 27086.7731 E_long = -31739.2416 Press = -704.7357 -Volume = 11033.8691 ----------------- Step 485000 ----- CPU = 2655.1161 (sec) ---------------- -TotEng = -3337.4157 KinEng = 614.3891 Temp = 284.6890 -PotEng = -3951.8048 E_bond = 0.1262 E_angle = 0.3185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.7951 -E_coul = 27061.1080 E_long = -31742.1526 Press = -281.0841 -Volume = 10937.7972 ----------------- Step 490000 ----- CPU = 2682.5950 (sec) ---------------- -TotEng = -3276.3264 KinEng = 653.6708 Temp = 302.8909 -PotEng = -3929.9972 E_bond = 0.1814 E_angle = 0.2409 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.3011 -E_coul = 27097.3704 E_long = -31743.0911 Press = 8.9357 -Volume = 10696.6893 ----------------- Step 495000 ----- CPU = 2710.7163 (sec) ---------------- -TotEng = -3303.2274 KinEng = 630.9277 Temp = 292.3525 -PotEng = -3934.1551 E_bond = 0.0088 E_angle = 0.3092 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.4176 -E_coul = 27014.5896 E_long = -31738.4803 Press = 1432.1546 -Volume = 10624.1053 +---------------- Step 400000 ----- CPU = 4254.6085 (sec) ---------------- +TotEng = -3296.9830 KinEng = 665.3424 Temp = 308.2991 +PotEng = -3962.3253 E_bond = 0.2341 E_angle = 0.4343 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.2040 +E_coul = 27122.0009 E_long = -31790.1986 Press = -665.9940 +Volume = 10940.1162 +---------------- Step 405000 ----- CPU = 4301.5402 (sec) ---------------- +TotEng = -3253.4218 KinEng = 661.8410 Temp = 306.6767 +PotEng = -3915.2628 E_bond = 0.0695 E_angle = 0.4386 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1180 +E_coul = 27131.8839 E_long = -31789.7727 Press = 292.5868 +Volume = 10961.3148 +---------------- Step 410000 ----- CPU = 4343.4216 (sec) ---------------- +TotEng = -3298.0908 KinEng = 660.7111 Temp = 306.1531 +PotEng = -3958.8019 E_bond = 0.2378 E_angle = 0.4911 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5852 +E_coul = 27119.0882 E_long = -31787.2041 Press = -565.9698 +Volume = 10773.6700 +---------------- Step 415000 ----- CPU = 4371.1045 (sec) ---------------- +TotEng = -3282.4061 KinEng = 665.8579 Temp = 308.5380 +PotEng = -3948.2641 E_bond = 0.0114 E_angle = 0.4592 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2853 +E_coul = 27072.4717 E_long = -31786.4917 Press = -153.2014 +Volume = 11370.5265 +---------------- Step 420000 ----- CPU = 4405.1215 (sec) ---------------- +TotEng = -3314.9210 KinEng = 677.4947 Temp = 313.9302 +PotEng = -3992.4157 E_bond = 0.2474 E_angle = 0.2272 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.7738 +E_coul = 27067.5115 E_long = -31790.1756 Press = -20.6441 +Volume = 10683.4107 +---------------- Step 425000 ----- CPU = 4437.3495 (sec) ---------------- +TotEng = -3278.6716 KinEng = 660.0801 Temp = 305.8608 +PotEng = -3938.7518 E_bond = 0.0456 E_angle = 0.3832 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5633 +E_coul = 27098.5936 E_long = -31786.3374 Press = 253.1489 +Volume = 10989.8579 +---------------- Step 430000 ----- CPU = 4468.4708 (sec) ---------------- +TotEng = -3305.9437 KinEng = 640.9832 Temp = 297.0118 +PotEng = -3946.9269 E_bond = 0.0968 E_angle = 0.5961 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4373 +E_coul = 27101.9471 E_long = -31788.0041 Press = 433.1454 +Volume = 10660.7686 +---------------- Step 435000 ----- CPU = 4499.8834 (sec) ---------------- +TotEng = -3296.0345 KinEng = 682.1294 Temp = 316.0777 +PotEng = -3978.1639 E_bond = 0.3959 E_angle = 0.3180 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2633 +E_coul = 27045.1001 E_long = -31789.2411 Press = 146.9556 +Volume = 10932.6231 +---------------- Step 440000 ----- CPU = 4533.1073 (sec) ---------------- +TotEng = -3315.2119 KinEng = 652.2729 Temp = 302.2431 +PotEng = -3967.4848 E_bond = 0.3564 E_angle = 0.4763 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9869 +E_coul = 27054.9008 E_long = -31788.2052 Press = 475.8307 +Volume = 10907.7228 +---------------- Step 445000 ----- CPU = 4577.7894 (sec) ---------------- +TotEng = -3323.1163 KinEng = 655.9606 Temp = 303.9519 +PotEng = -3979.0769 E_bond = 0.1928 E_angle = 0.2673 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1177 +E_coul = 27035.8472 E_long = -31786.5019 Press = 199.2080 +Volume = 10972.8342 +---------------- Step 450000 ----- CPU = 4611.8543 (sec) ---------------- +TotEng = -3368.5341 KinEng = 601.2874 Temp = 278.6180 +PotEng = -3969.8215 E_bond = 0.3054 E_angle = 0.4968 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7067 +E_coul = 27094.8589 E_long = -31789.1894 Press = -476.6624 +Volume = 10952.8004 +---------------- Step 455000 ----- CPU = 4651.4380 (sec) ---------------- +TotEng = -3291.5793 KinEng = 645.6214 Temp = 299.1611 +PotEng = -3937.2007 E_bond = 0.0925 E_angle = 0.8376 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.3617 +E_coul = 27183.5003 E_long = -31788.9928 Press = -1492.8469 +Volume = 11051.9266 +---------------- Step 460000 ----- CPU = 4706.1290 (sec) ---------------- +TotEng = -3269.8092 KinEng = 643.4471 Temp = 298.1535 +PotEng = -3913.2563 E_bond = 0.3548 E_angle = 0.5455 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4526 +E_coul = 27144.8144 E_long = -31787.4235 Press = -341.3280 +Volume = 11067.6702 +---------------- Step 465000 ----- CPU = 4760.0060 (sec) ---------------- +TotEng = -3255.9737 KinEng = 672.9661 Temp = 311.8318 +PotEng = -3928.9398 E_bond = 0.1997 E_angle = 0.2730 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.0213 +E_coul = 27151.6517 E_long = -31788.0855 Press = -669.5414 +Volume = 11261.1317 +---------------- Step 470000 ----- CPU = 4814.2255 (sec) ---------------- +TotEng = -3295.7977 KinEng = 656.4657 Temp = 304.1860 +PotEng = -3952.2634 E_bond = 0.0506 E_angle = 0.5101 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.6337 +E_coul = 27119.8219 E_long = -31789.2797 Press = -581.5068 +Volume = 11129.9789 +---------------- Step 475000 ----- CPU = 4870.2358 (sec) ---------------- +TotEng = -3276.7759 KinEng = 652.9361 Temp = 302.5504 +PotEng = -3929.7120 E_bond = 0.2374 E_angle = 0.2581 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.8641 +E_coul = 27120.9754 E_long = -31789.0470 Press = 161.8489 +Volume = 10917.1704 +---------------- Step 480000 ----- CPU = 4926.1438 (sec) ---------------- +TotEng = -3341.1039 KinEng = 648.2053 Temp = 300.3584 +PotEng = -3989.3092 E_bond = 0.2581 E_angle = 0.4865 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2015 +E_coul = 27064.4831 E_long = -31788.7384 Press = -460.3663 +Volume = 10951.6333 +---------------- Step 485000 ----- CPU = 4981.4663 (sec) ---------------- +TotEng = -3265.3064 KinEng = 658.3362 Temp = 305.0527 +PotEng = -3923.6427 E_bond = 0.4541 E_angle = 0.4484 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1866 +E_coul = 27148.0798 E_long = -31788.8116 Press = -325.8539 +Volume = 10931.2128 +---------------- Step 490000 ----- CPU = 5037.3610 (sec) ---------------- +TotEng = -3249.4651 KinEng = 649.2455 Temp = 300.8403 +PotEng = -3898.7106 E_bond = 0.1746 E_angle = 0.5621 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.6277 +E_coul = 27179.0126 E_long = -31788.0876 Press = -335.0034 +Volume = 10974.6130 +---------------- Step 495000 ----- CPU = 5093.8565 (sec) ---------------- +TotEng = -3232.2491 KinEng = 669.6467 Temp = 310.2936 +PotEng = -3901.8958 E_bond = 0.1063 E_angle = 0.5417 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.1483 +E_coul = 27198.5979 E_long = -31785.2901 Press = -621.8620 +Volume = 10868.1135 adapt lambda = 0.25 q1 = -0.06 q2 = 0.015 ----------------- Step 500000 ----- CPU = 2738.4637 (sec) ---------------- -TotEng = -3302.3359 KinEng = 609.8652 Temp = 282.5927 -PotEng = -3912.2011 E_bond = 0.0834 E_angle = 0.3288 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9077 -E_coul = 27097.6372 E_long = -31741.1582 Press = 185.0150 -Volume = 10840.8965 ----------------- Step 505000 ----- CPU = 2764.6093 (sec) ---------------- -TotEng = -3326.5196 KinEng = 643.4213 Temp = 298.1416 -PotEng = -3969.9409 E_bond = 0.2049 E_angle = 0.3368 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2512 -E_coul = 27011.6575 E_long = -31740.3912 Press = 80.7566 -Volume = 10914.4811 ----------------- Step 510000 ----- CPU = 2790.7864 (sec) ---------------- -TotEng = -3354.9712 KinEng = 639.5902 Temp = 296.3664 -PotEng = -3994.5614 E_bond = 0.0503 E_angle = 0.4010 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.6296 -E_coul = 26968.4079 E_long = -31740.0503 Press = 435.6683 -Volume = 10808.9745 ----------------- Step 515000 ----- CPU = 2816.8553 (sec) ---------------- -TotEng = -3263.8527 KinEng = 649.2647 Temp = 300.8492 -PotEng = -3913.1174 E_bond = 0.0633 E_angle = 0.2439 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.8767 -E_coul = 27047.3888 E_long = -31739.6902 Press = 1071.9563 -Volume = 10914.7399 ----------------- Step 520000 ----- CPU = 2843.2386 (sec) ---------------- -TotEng = -3281.3676 KinEng = 672.9184 Temp = 311.8096 -PotEng = -3954.2860 E_bond = 0.1588 E_angle = 0.3336 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3171 -E_coul = 27058.4381 E_long = -31739.5335 Press = -214.7297 -Volume = 11024.5882 ----------------- Step 525000 ----- CPU = 2870.9277 (sec) ---------------- -TotEng = -3287.2352 KinEng = 644.9934 Temp = 298.8700 -PotEng = -3932.2286 E_bond = 0.1283 E_angle = 0.3941 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0770 -E_coul = 27105.8617 E_long = -31738.6898 Press = -579.9692 -Volume = 10889.7399 ----------------- Step 530000 ----- CPU = 2898.5573 (sec) ---------------- -TotEng = -3270.9396 KinEng = 666.6610 Temp = 308.9102 -PotEng = -3937.6006 E_bond = 0.2370 E_angle = 0.2332 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.1296 -E_coul = 27037.3319 E_long = -31740.5323 Press = 495.5979 -Volume = 10892.2231 ----------------- Step 535000 ----- CPU = 2927.1317 (sec) ---------------- -TotEng = -3315.5879 KinEng = 656.1728 Temp = 304.0503 -PotEng = -3971.7607 E_bond = 0.1777 E_angle = 0.4401 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0986 -E_coul = 27045.5709 E_long = -31739.0480 Press = -802.2437 -Volume = 11052.0047 ----------------- Step 540000 ----- CPU = 2955.6263 (sec) ---------------- -TotEng = -3285.2735 KinEng = 654.6985 Temp = 303.3671 -PotEng = -3939.9720 E_bond = 0.0363 E_angle = 0.6274 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.2023 -E_coul = 27112.0685 E_long = -31740.9065 Press = -1042.6971 -Volume = 10902.6024 ----------------- Step 545000 ----- CPU = 2983.1584 (sec) ---------------- -TotEng = -3226.8514 KinEng = 662.4631 Temp = 306.9650 -PotEng = -3889.3145 E_bond = 0.1335 E_angle = 0.7144 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.0018 -E_coul = 27126.5782 E_long = -31738.7425 Press = -11.3808 -Volume = 11088.2367 ----------------- Step 550000 ----- CPU = 3010.5992 (sec) ---------------- -TotEng = -3318.9163 KinEng = 613.4377 Temp = 284.2481 -PotEng = -3932.3540 E_bond = 0.1241 E_angle = 0.6778 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.2214 -E_coul = 27061.0445 E_long = -31739.4217 Press = -516.8423 -Volume = 11330.3045 ----------------- Step 555000 ----- CPU = 3038.2964 (sec) ---------------- -TotEng = -3268.6288 KinEng = 664.6707 Temp = 307.9879 -PotEng = -3933.2995 E_bond = 0.2800 E_angle = 0.5748 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4703 -E_coul = 27047.9630 E_long = -31741.5877 Press = 416.2797 -Volume = 11023.0175 ----------------- Step 560000 ----- CPU = 3066.2183 (sec) ---------------- -TotEng = -3322.1510 KinEng = 649.2623 Temp = 300.8481 -PotEng = -3971.4133 E_bond = 0.1055 E_angle = 0.5719 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.8851 -E_coul = 27011.9532 E_long = -31741.9291 Press = 696.5729 -Volume = 10674.5410 ----------------- Step 565000 ----- CPU = 3093.7509 (sec) ---------------- -TotEng = -3260.4692 KinEng = 669.7718 Temp = 310.3516 -PotEng = -3930.2410 E_bond = 0.2476 E_angle = 0.4893 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.4816 -E_coul = 27074.4565 E_long = -31739.9160 Press = -342.8962 -Volume = 11160.7384 ----------------- Step 570000 ----- CPU = 3121.4719 (sec) ---------------- -TotEng = -3328.0966 KinEng = 639.1945 Temp = 296.1830 -PotEng = -3967.2911 E_bond = 0.1370 E_angle = 0.4432 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2929 -E_coul = 27012.8753 E_long = -31739.0395 Press = -118.8868 -Volume = 11152.7056 ----------------- Step 575000 ----- CPU = 3148.8808 (sec) ---------------- -TotEng = -3276.7382 KinEng = 632.8817 Temp = 293.2579 -PotEng = -3909.6199 E_bond = 0.2013 E_angle = 0.3199 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.9597 -E_coul = 27070.6658 E_long = -31742.7666 Press = 383.8920 -Volume = 11162.5240 ----------------- Step 580000 ----- CPU = 3176.3430 (sec) ---------------- -TotEng = -3298.3062 KinEng = 639.3281 Temp = 296.2449 -PotEng = -3937.6343 E_bond = 0.0149 E_angle = 0.5053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.5029 -E_coul = 27061.6851 E_long = -31739.3426 Press = 119.3006 -Volume = 10786.3082 ----------------- Step 585000 ----- CPU = 3203.8312 (sec) ---------------- -TotEng = -3294.9602 KinEng = 657.8008 Temp = 304.8046 -PotEng = -3952.7610 E_bond = 0.2194 E_angle = 0.5621 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.3759 -E_coul = 26979.9607 E_long = -31741.8790 Press = 1078.1189 -Volume = 11071.4995 ----------------- Step 590000 ----- CPU = 3232.5519 (sec) ---------------- -TotEng = -3248.3663 KinEng = 670.6099 Temp = 310.7399 -PotEng = -3918.9762 E_bond = 0.1866 E_angle = 0.3838 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.3495 -E_coul = 27051.1548 E_long = -31740.0510 Press = 608.4704 -Volume = 11055.4618 ----------------- Step 595000 ----- CPU = 3259.8525 (sec) ---------------- -TotEng = -3312.2211 KinEng = 638.5778 Temp = 295.8973 -PotEng = -3950.7989 E_bond = 0.1505 E_angle = 0.4945 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8674 -E_coul = 27026.6521 E_long = -31740.9634 Press = 424.9132 -Volume = 10887.2204 +---------------- Step 500000 ----- CPU = 5148.5490 (sec) ---------------- +TotEng = -3258.0151 KinEng = 659.2074 Temp = 305.4564 +PotEng = -3917.2226 E_bond = 0.0489 E_angle = 0.8376 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.2829 +E_coul = 27078.4512 E_long = -31785.8432 Press = 879.3199 +Volume = 11211.3347 +---------------- Step 505000 ----- CPU = 5201.3080 (sec) ---------------- +TotEng = -3243.6661 KinEng = 688.8208 Temp = 319.1783 +PotEng = -3932.4869 E_bond = 0.2222 E_angle = 0.6308 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7960 +E_coul = 27083.0248 E_long = -31784.1606 Press = 664.4057 +Volume = 10875.6405 +---------------- Step 510000 ----- CPU = 5254.9652 (sec) ---------------- +TotEng = -3310.8630 KinEng = 658.2725 Temp = 305.0232 +PotEng = -3969.1355 E_bond = 0.2153 E_angle = 0.5812 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.4383 +E_coul = 27055.9149 E_long = -31788.2851 Press = 598.3659 +Volume = 10735.8478 +---------------- Step 515000 ----- CPU = 5306.2604 (sec) ---------------- +TotEng = -3265.1798 KinEng = 648.7202 Temp = 300.5969 +PotEng = -3913.9000 E_bond = 0.1701 E_angle = 0.4915 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.4662 +E_coul = 27122.0460 E_long = -31784.0737 Press = 422.8894 +Volume = 11012.2632 +---------------- Step 520000 ----- CPU = 5357.2143 (sec) ---------------- +TotEng = -3233.6766 KinEng = 644.5090 Temp = 298.6456 +PotEng = -3878.1856 E_bond = 0.1668 E_angle = 0.4534 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.7847 +E_coul = 27177.5231 E_long = -31787.1136 Press = 325.5350 +Volume = 10920.4856 +---------------- Step 525000 ----- CPU = 5412.3206 (sec) ---------------- +TotEng = -3334.4227 KinEng = 636.5251 Temp = 294.9461 +PotEng = -3970.9479 E_bond = 0.3991 E_angle = 0.4677 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 812.9540 +E_coul = 27005.3904 E_long = -31790.1591 Press = 1523.7847 +Volume = 10656.3105 +---------------- Step 530000 ----- CPU = 5466.9147 (sec) ---------------- +TotEng = -3316.9168 KinEng = 646.7610 Temp = 299.6891 +PotEng = -3963.6778 E_bond = 0.1018 E_angle = 0.5484 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2333 +E_coul = 27133.7950 E_long = -31788.3564 Press = -1015.6194 +Volume = 10818.4326 +---------------- Step 535000 ----- CPU = 5521.2251 (sec) ---------------- +TotEng = -3302.8352 KinEng = 643.8918 Temp = 298.3596 +PotEng = -3946.7270 E_bond = 0.2817 E_angle = 0.5750 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9677 +E_coul = 27069.5635 E_long = -31789.1148 Press = 739.9180 +Volume = 10827.4375 +---------------- Step 540000 ----- CPU = 5577.1609 (sec) ---------------- +TotEng = -3248.6453 KinEng = 659.9977 Temp = 305.8226 +PotEng = -3908.6431 E_bond = 0.2640 E_angle = 0.5055 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.3887 +E_coul = 27209.8037 E_long = -31787.6049 Press = -1537.7697 +Volume = 11164.0314 +---------------- Step 545000 ----- CPU = 5632.8852 (sec) ---------------- +TotEng = -3364.6911 KinEng = 631.3129 Temp = 292.5309 +PotEng = -3996.0040 E_bond = 0.1083 E_angle = 0.2234 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.4244 +E_coul = 26987.3424 E_long = -31789.1027 Press = 913.5384 +Volume = 10792.6130 +---------------- Step 550000 ----- CPU = 5687.0748 (sec) ---------------- +TotEng = -3293.6327 KinEng = 657.7901 Temp = 304.7996 +PotEng = -3951.4228 E_bond = 0.2471 E_angle = 0.3785 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.0406 +E_coul = 27063.7598 E_long = -31783.8488 Press = 190.1362 +Volume = 11161.4890 +---------------- Step 555000 ----- CPU = 5741.3759 (sec) ---------------- +TotEng = -3270.2332 KinEng = 656.0936 Temp = 304.0135 +PotEng = -3926.3267 E_bond = 0.2274 E_angle = 0.3602 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7356 +E_coul = 27100.2933 E_long = -31788.9432 Press = 313.4968 +Volume = 11030.8429 +---------------- Step 560000 ----- CPU = 5796.7347 (sec) ---------------- +TotEng = -3364.9038 KinEng = 644.3982 Temp = 298.5942 +PotEng = -4009.3020 E_bond = 0.0572 E_angle = 0.8614 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 833.5185 +E_coul = 26944.2422 E_long = -31787.9814 Press = 1595.8722 +Volume = 10783.8895 +---------------- Step 565000 ----- CPU = 5850.1473 (sec) ---------------- +TotEng = -3323.4281 KinEng = 643.3838 Temp = 298.1242 +PotEng = -3966.8118 E_bond = 0.2102 E_angle = 0.7819 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 664.1705 +E_coul = 27158.6093 E_long = -31790.5838 Press = -1350.9015 +Volume = 10807.5147 +---------------- Step 570000 ----- CPU = 5904.1886 (sec) ---------------- +TotEng = -3371.2747 KinEng = 614.5109 Temp = 284.7454 +PotEng = -3985.7856 E_bond = 0.1716 E_angle = 0.7487 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.3389 +E_coul = 27028.7468 E_long = -31789.7916 Press = 766.8715 +Volume = 10713.5130 +---------------- Step 575000 ----- CPU = 5960.8527 (sec) ---------------- +TotEng = -3333.4509 KinEng = 648.2571 Temp = 300.3823 +PotEng = -3981.7080 E_bond = 0.1457 E_angle = 0.6219 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.0248 +E_coul = 26998.0795 E_long = -31785.5800 Press = 1360.1160 +Volume = 10645.9430 +---------------- Step 580000 ----- CPU = 6017.5290 (sec) ---------------- +TotEng = -3298.2488 KinEng = 658.1206 Temp = 304.9528 +PotEng = -3956.3695 E_bond = 0.2182 E_angle = 0.6839 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.7412 +E_coul = 27066.9171 E_long = -31787.9299 Press = 636.6410 +Volume = 10585.8390 +---------------- Step 585000 ----- CPU = 6073.6854 (sec) ---------------- +TotEng = -3307.3485 KinEng = 687.0069 Temp = 318.3378 +PotEng = -3994.3554 E_bond = 0.1118 E_angle = 0.8199 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.9771 +E_coul = 27037.9642 E_long = -31788.2285 Press = -129.2235 +Volume = 10966.2310 +---------------- Step 590000 ----- CPU = 6128.1315 (sec) ---------------- +TotEng = -3290.8429 KinEng = 638.3294 Temp = 295.7821 +PotEng = -3929.1722 E_bond = 0.2528 E_angle = 0.7350 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7699 +E_coul = 27136.8783 E_long = -31787.8083 Press = -417.5810 +Volume = 11105.3980 +---------------- Step 595000 ----- CPU = 6173.5896 (sec) ---------------- +TotEng = -3253.7778 KinEng = 665.2627 Temp = 308.2622 +PotEng = -3919.0405 E_bond = 0.0951 E_angle = 0.8441 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6244 +E_coul = 27134.3911 E_long = -31788.9952 Press = 550.6310 +Volume = 10814.2201 adapt lambda = 0.3 q1 = -0.072 q2 = 0.018 ----------------- Step 600000 ----- CPU = 3287.3168 (sec) ---------------- -TotEng = -3249.2395 KinEng = 671.9952 Temp = 311.3819 -PotEng = -3921.2347 E_bond = 0.2067 E_angle = 0.4756 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.3756 -E_coul = 27105.0127 E_long = -31741.3052 Press = -349.0570 -Volume = 11001.2197 ----------------- Step 605000 ----- CPU = 3313.3523 (sec) ---------------- -TotEng = -3280.2940 KinEng = 642.6364 Temp = 297.7779 -PotEng = -3922.9305 E_bond = 0.1436 E_angle = 0.4887 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8387 -E_coul = 27077.4987 E_long = -31736.9001 Press = -24.7097 -Volume = 10910.2300 ----------------- Step 610000 ----- CPU = 3339.1703 (sec) ---------------- -TotEng = -3266.0644 KinEng = 656.4646 Temp = 304.1854 -PotEng = -3922.5290 E_bond = 0.2835 E_angle = 0.4045 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.4689 -E_coul = 27074.4154 E_long = -31737.1013 Press = 225.8581 -Volume = 10922.5989 ----------------- Step 615000 ----- CPU = 3365.2575 (sec) ---------------- -TotEng = -3340.4583 KinEng = 630.4675 Temp = 292.1392 -PotEng = -3970.9258 E_bond = 0.2939 E_angle = 0.4401 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.1185 -E_coul = 27004.0540 E_long = -31742.8323 Press = 314.6023 -Volume = 10792.2928 ----------------- Step 620000 ----- CPU = 3391.2371 (sec) ---------------- -TotEng = -3348.3308 KinEng = 637.5839 Temp = 295.4367 -PotEng = -3985.9147 E_bond = 0.1452 E_angle = 0.3740 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.1669 -E_coul = 27038.4069 E_long = -31743.0076 Press = -165.5137 -Volume = 10706.4732 ----------------- Step 625000 ----- CPU = 3418.5753 (sec) ---------------- -TotEng = -3247.7287 KinEng = 655.3651 Temp = 303.6760 -PotEng = -3903.0938 E_bond = 0.1469 E_angle = 0.2210 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.1698 -E_coul = 27079.8314 E_long = -31740.4630 Press = 580.8358 -Volume = 11034.1533 ----------------- Step 630000 ----- CPU = 3446.3443 (sec) ---------------- -TotEng = -3293.9487 KinEng = 672.4288 Temp = 311.5828 -PotEng = -3966.3775 E_bond = 0.4280 E_angle = 0.3646 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.1671 -E_coul = 27089.7904 E_long = -31741.1277 Press = -1091.5064 -Volume = 10809.5556 ----------------- Step 635000 ----- CPU = 3473.8446 (sec) ---------------- -TotEng = -3313.4898 KinEng = 645.0388 Temp = 298.8911 -PotEng = -3958.5286 E_bond = 0.1279 E_angle = 0.3813 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3884 -E_coul = 27036.7635 E_long = -31741.1898 Press = 31.2861 -Volume = 10911.0525 ----------------- Step 640000 ----- CPU = 3501.7954 (sec) ---------------- -TotEng = -3278.1536 KinEng = 647.0402 Temp = 299.8185 -PotEng = -3925.1938 E_bond = 0.2117 E_angle = 0.4393 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.4737 -E_coul = 27061.7888 E_long = -31741.1073 Press = 343.7501 -Volume = 10932.8124 ----------------- Step 645000 ----- CPU = 3529.6970 (sec) ---------------- -TotEng = -3361.4993 KinEng = 644.3978 Temp = 298.5941 -PotEng = -4005.8971 E_bond = 0.0079 E_angle = 0.3598 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.6783 -E_coul = 26931.2880 E_long = -31744.2311 Press = 1053.4593 -Volume = 10865.1515 ----------------- Step 650000 ----- CPU = 3556.5496 (sec) ---------------- -TotEng = -3283.6188 KinEng = 674.7326 Temp = 312.6503 -PotEng = -3958.3514 E_bond = 0.2257 E_angle = 0.8053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8413 -E_coul = 27060.2325 E_long = -31741.4562 Press = -697.0970 -Volume = 11107.2993 ----------------- Step 655000 ----- CPU = 3583.7045 (sec) ---------------- -TotEng = -3316.5139 KinEng = 655.5287 Temp = 303.7518 -PotEng = -3972.0426 E_bond = 0.2129 E_angle = 0.6103 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8925 -E_coul = 27040.9360 E_long = -31741.6943 Press = -492.0149 -Volume = 11043.6474 ----------------- Step 660000 ----- CPU = 3610.9797 (sec) ---------------- -TotEng = -3292.1566 KinEng = 659.9022 Temp = 305.7783 -PotEng = -3952.0588 E_bond = 0.1487 E_angle = 0.5750 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.5324 -E_coul = 27071.8792 E_long = -31740.1941 Press = -581.1211 -Volume = 11003.9299 ----------------- Step 665000 ----- CPU = 3638.0447 (sec) ---------------- -TotEng = -3315.9105 KinEng = 677.3543 Temp = 313.8651 -PotEng = -3993.2648 E_bond = 0.1038 E_angle = 0.5627 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8832 -E_coul = 26972.6092 E_long = -31740.4236 Press = 444.7881 -Volume = 10902.4248 ----------------- Step 670000 ----- CPU = 3666.0792 (sec) ---------------- -TotEng = -3324.4325 KinEng = 639.6995 Temp = 296.4170 -PotEng = -3964.1320 E_bond = 0.2510 E_angle = 0.9557 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6892 -E_coul = 27046.6516 E_long = -31741.6794 Press = -681.2624 -Volume = 11085.7159 ----------------- Step 675000 ----- CPU = 3693.4723 (sec) ---------------- -TotEng = -3357.6581 KinEng = 625.8320 Temp = 289.9913 -PotEng = -3983.4901 E_bond = 0.1613 E_angle = 0.2855 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1425 -E_coul = 27005.8905 E_long = -31738.9698 Press = -577.6325 -Volume = 11165.3078 ----------------- Step 680000 ----- CPU = 3720.8925 (sec) ---------------- -TotEng = -3364.6152 KinEng = 631.6617 Temp = 292.6926 -PotEng = -3996.2770 E_bond = 0.0266 E_angle = 0.4878 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.7767 -E_coul = 26990.3070 E_long = -31738.8750 Press = -277.9289 -Volume = 11031.2721 ----------------- Step 685000 ----- CPU = 3747.9375 (sec) ---------------- -TotEng = -3348.5149 KinEng = 638.2363 Temp = 295.7390 -PotEng = -3986.7511 E_bond = 0.1018 E_angle = 0.9361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.1333 -E_coul = 27028.8488 E_long = -31740.7711 Press = -871.2208 -Volume = 11008.6192 ----------------- Step 690000 ----- CPU = 3774.9756 (sec) ---------------- -TotEng = -3341.8731 KinEng = 614.7573 Temp = 284.8596 -PotEng = -3956.6304 E_bond = 0.1031 E_angle = 0.9169 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.6494 -E_coul = 27015.3300 E_long = -31739.6298 Press = 544.5061 -Volume = 10867.8735 ----------------- Step 695000 ----- CPU = 3802.2551 (sec) ---------------- -TotEng = -3279.0958 KinEng = 635.9007 Temp = 294.6568 -PotEng = -3914.9965 E_bond = 0.7932 E_angle = 0.4661 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.7954 -E_coul = 27116.9129 E_long = -31736.9642 Press = -693.2302 -Volume = 10950.1796 +---------------- Step 600000 ----- CPU = 6225.4779 (sec) ---------------- +TotEng = -3312.5902 KinEng = 642.6413 Temp = 297.7801 +PotEng = -3955.2315 E_bond = 0.1468 E_angle = 0.5512 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.3702 +E_coul = 27077.6059 E_long = -31789.9057 Press = 578.6087 +Volume = 10691.7811 +---------------- Step 605000 ----- CPU = 6277.8415 (sec) ---------------- +TotEng = -3256.2626 KinEng = 656.2006 Temp = 304.0631 +PotEng = -3912.4632 E_bond = 0.0802 E_angle = 0.7888 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.6261 +E_coul = 27130.8257 E_long = -31787.7840 Press = 464.3705 +Volume = 10870.1168 +---------------- Step 610000 ----- CPU = 6328.6458 (sec) ---------------- +TotEng = -3334.3628 KinEng = 638.7679 Temp = 295.9853 +PotEng = -3973.1307 E_bond = 0.1425 E_angle = 0.8561 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.7254 +E_coul = 27030.8811 E_long = -31787.7358 Press = 854.9399 +Volume = 10845.7149 +---------------- Step 615000 ----- CPU = 6379.6595 (sec) ---------------- +TotEng = -3336.3545 KinEng = 644.1975 Temp = 298.5012 +PotEng = -3980.5519 E_bond = 0.1820 E_angle = 1.3358 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.5984 +E_coul = 27018.0799 E_long = -31789.7481 Press = 573.4123 +Volume = 10914.7569 +---------------- Step 620000 ----- CPU = 6430.7773 (sec) ---------------- +TotEng = -3360.5037 KinEng = 633.2530 Temp = 293.4299 +PotEng = -3993.7567 E_bond = 0.1685 E_angle = 0.7203 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.1814 +E_coul = 27032.2732 E_long = -31791.1001 Press = 396.2593 +Volume = 10791.9488 +---------------- Step 625000 ----- CPU = 6478.8150 (sec) ---------------- +TotEng = -3255.7498 KinEng = 626.9309 Temp = 290.5004 +PotEng = -3882.6807 E_bond = 0.1258 E_angle = 0.8427 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9868 +E_coul = 27170.9558 E_long = -31786.5919 Press = 316.0485 +Volume = 11087.7923 +---------------- Step 630000 ----- CPU = 6532.8531 (sec) ---------------- +TotEng = -3263.9094 KinEng = 639.6385 Temp = 296.3888 +PotEng = -3903.5479 E_bond = 0.1016 E_angle = 1.0630 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.3997 +E_coul = 27173.3170 E_long = -31784.4292 Press = -515.4023 +Volume = 10967.1216 +---------------- Step 635000 ----- CPU = 6587.6620 (sec) ---------------- +TotEng = -3282.1650 KinEng = 648.7653 Temp = 300.6178 +PotEng = -3930.9303 E_bond = 0.2893 E_angle = 0.6347 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5872 +E_coul = 27103.6105 E_long = -31784.0520 Press = 118.8197 +Volume = 10985.7215 +---------------- Step 640000 ----- CPU = 6643.2129 (sec) ---------------- +TotEng = -3274.2724 KinEng = 652.9556 Temp = 302.5595 +PotEng = -3927.2280 E_bond = 0.1297 E_angle = 0.6619 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7617 +E_coul = 27112.4668 E_long = -31789.2481 Press = 268.2855 +Volume = 10921.0010 +---------------- Step 645000 ----- CPU = 6700.0082 (sec) ---------------- +TotEng = -3230.0984 KinEng = 659.6551 Temp = 305.6638 +PotEng = -3889.7534 E_bond = 0.1908 E_angle = 0.7994 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.9092 +E_coul = 27190.2788 E_long = -31785.9317 Press = -516.7425 +Volume = 11086.1122 +---------------- Step 650000 ----- CPU = 6755.0820 (sec) ---------------- +TotEng = -3238.9919 KinEng = 662.2792 Temp = 306.8798 +PotEng = -3901.2711 E_bond = 0.0882 E_angle = 0.7278 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.0127 +E_coul = 27175.4144 E_long = -31785.5142 Press = -207.9395 +Volume = 10781.6145 +---------------- Step 655000 ----- CPU = 6811.8688 (sec) ---------------- +TotEng = -3274.9027 KinEng = 637.6661 Temp = 295.4748 +PotEng = -3912.5688 E_bond = 0.1644 E_angle = 0.5176 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1404 +E_coul = 27120.0518 E_long = -31789.4430 Press = 831.4166 +Volume = 10846.3104 +---------------- Step 660000 ----- CPU = 6865.0838 (sec) ---------------- +TotEng = -3298.2850 KinEng = 641.7470 Temp = 297.3658 +PotEng = -3940.0320 E_bond = 0.1616 E_angle = 0.3926 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.9572 +E_coul = 27028.8222 E_long = -31788.3656 Press = 1806.7328 +Volume = 10783.4843 +---------------- Step 665000 ----- CPU = 6919.4863 (sec) ---------------- +TotEng = -3354.1884 KinEng = 649.3721 Temp = 300.8990 +PotEng = -4003.5605 E_bond = 0.0815 E_angle = 0.7585 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.7359 +E_coul = 26985.6009 E_long = -31786.7372 Press = 776.4425 +Volume = 10926.9134 +---------------- Step 670000 ----- CPU = 6973.9407 (sec) ---------------- +TotEng = -3296.1787 KinEng = 640.7396 Temp = 296.8990 +PotEng = -3936.9183 E_bond = 0.1113 E_angle = 1.2198 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.1708 +E_coul = 27145.7941 E_long = -31789.2143 Press = -525.2590 +Volume = 10960.0221 +---------------- Step 675000 ----- CPU = 7029.7296 (sec) ---------------- +TotEng = -3285.7964 KinEng = 651.7352 Temp = 301.9940 +PotEng = -3937.5316 E_bond = 0.5046 E_angle = 0.7384 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.2954 +E_coul = 27133.4894 E_long = -31787.5594 Press = -173.9906 +Volume = 10971.2016 +---------------- Step 680000 ----- CPU = 7082.0222 (sec) ---------------- +TotEng = -3308.1470 KinEng = 660.0604 Temp = 305.8516 +PotEng = -3968.2075 E_bond = 0.0630 E_angle = 0.3163 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 829.6179 +E_coul = 26988.5720 E_long = -31786.7767 Press = 1713.0772 +Volume = 10878.7019 +---------------- Step 685000 ----- CPU = 7131.8990 (sec) ---------------- +TotEng = -3294.9893 KinEng = 666.4552 Temp = 308.8148 +PotEng = -3961.4446 E_bond = 0.1258 E_angle = 0.7508 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.9787 +E_coul = 27058.5718 E_long = -31787.8716 Press = 217.4679 +Volume = 10945.3597 +---------------- Step 690000 ----- CPU = 7180.3103 (sec) ---------------- +TotEng = -3366.2558 KinEng = 595.3470 Temp = 275.8655 +PotEng = -3961.6029 E_bond = 0.2823 E_angle = 0.6159 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.9870 +E_coul = 27026.9054 E_long = -31787.3934 Press = 954.9495 +Volume = 10823.8955 +---------------- Step 695000 ----- CPU = 7231.1570 (sec) ---------------- +TotEng = -3387.7535 KinEng = 649.7924 Temp = 301.0938 +PotEng = -4037.5459 E_bond = 0.6124 E_angle = 0.3745 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.0854 +E_coul = 26971.5725 E_long = -31791.1906 Press = -188.5178 +Volume = 11004.7668 adapt lambda = 0.35 q1 = -0.084 q2 = 0.021 ----------------- Step 700000 ----- CPU = 3830.1864 (sec) ---------------- -TotEng = -3254.6256 KinEng = 668.2978 Temp = 309.6686 -PotEng = -3922.9234 E_bond = 0.2345 E_angle = 1.0135 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.2890 -E_coul = 27103.8971 E_long = -31741.3575 Press = -632.9749 -Volume = 11184.8590 ----------------- Step 705000 ----- CPU = 3855.8245 (sec) ---------------- -TotEng = -3282.0044 KinEng = 658.5982 Temp = 305.1741 -PotEng = -3940.6026 E_bond = 0.0569 E_angle = 0.7481 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.6578 -E_coul = 27078.7929 E_long = -31741.8582 Press = -182.7841 -Volume = 10963.4892 ----------------- Step 710000 ----- CPU = 3881.7079 (sec) ---------------- -TotEng = -3325.2731 KinEng = 649.1653 Temp = 300.8032 -PotEng = -3974.4384 E_bond = 0.1374 E_angle = 0.5284 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.0459 -E_coul = 27055.8553 E_long = -31741.0054 Press = -1359.1013 -Volume = 11371.8438 ----------------- Step 715000 ----- CPU = 3906.9490 (sec) ---------------- -TotEng = -3288.5217 KinEng = 636.9549 Temp = 295.1452 -PotEng = -3925.4766 E_bond = 0.4335 E_angle = 0.6991 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0278 -E_coul = 27073.0037 E_long = -31740.6406 Press = 167.9968 -Volume = 11065.7749 ----------------- Step 720000 ----- CPU = 3932.7376 (sec) ---------------- -TotEng = -3273.8844 KinEng = 620.5368 Temp = 287.5376 -PotEng = -3894.4213 E_bond = 0.1645 E_angle = 0.6186 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.7891 -E_coul = 27155.5548 E_long = -31742.5483 Press = -390.2490 -Volume = 10948.7648 ----------------- Step 725000 ----- CPU = 3960.0565 (sec) ---------------- -TotEng = -3343.0241 KinEng = 643.6327 Temp = 298.2395 -PotEng = -3986.6568 E_bond = 0.2494 E_angle = 0.4745 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.8214 -E_coul = 26982.9197 E_long = -31738.1219 Press = 118.8831 -Volume = 10957.1827 ----------------- Step 730000 ----- CPU = 3987.2911 (sec) ---------------- -TotEng = -3321.4400 KinEng = 648.6319 Temp = 300.5560 -PotEng = -3970.0719 E_bond = 0.2101 E_angle = 0.4767 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.4587 -E_coul = 27070.3008 E_long = -31741.5183 Press = -781.4056 -Volume = 10914.1696 ----------------- Step 735000 ----- CPU = 4014.3780 (sec) ---------------- -TotEng = -3305.5514 KinEng = 651.5832 Temp = 301.9236 -PotEng = -3957.1346 E_bond = 0.1128 E_angle = 0.8400 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.7278 -E_coul = 26995.7407 E_long = -31741.5558 Press = 734.3209 -Volume = 11021.6955 ----------------- Step 740000 ----- CPU = 4041.8924 (sec) ---------------- -TotEng = -3294.0792 KinEng = 634.8265 Temp = 294.1590 -PotEng = -3928.9058 E_bond = 0.1203 E_angle = 0.4170 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.4648 -E_coul = 27100.3080 E_long = -31739.2158 Press = -682.8374 -Volume = 11124.4109 ----------------- Step 745000 ----- CPU = 4069.1224 (sec) ---------------- -TotEng = -3345.7181 KinEng = 631.9611 Temp = 292.8313 -PotEng = -3977.6793 E_bond = 0.2582 E_angle = 0.4183 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6989 -E_coul = 27046.1988 E_long = -31743.2535 Press = -935.5322 -Volume = 11103.3861 ----------------- Step 750000 ----- CPU = 4096.2230 (sec) ---------------- -TotEng = -3300.0624 KinEng = 645.9597 Temp = 299.3178 -PotEng = -3946.0220 E_bond = 0.1103 E_angle = 0.9901 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 650.0242 -E_coul = 27142.2460 E_long = -31739.3926 Press = -1742.4544 -Volume = 10934.3898 ----------------- Step 755000 ----- CPU = 4124.3451 (sec) ---------------- -TotEng = -3282.6041 KinEng = 642.1315 Temp = 297.5439 -PotEng = -3924.7356 E_bond = 0.2027 E_angle = 0.7823 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.0244 -E_coul = 26999.1814 E_long = -31740.9263 Press = 1258.3790 -Volume = 11235.3073 ----------------- Step 760000 ----- CPU = 4151.9063 (sec) ---------------- -TotEng = -3232.3453 KinEng = 649.2725 Temp = 300.8529 -PotEng = -3881.6178 E_bond = 0.5102 E_angle = 0.6134 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3421 -E_coul = 27108.9748 E_long = -31736.0583 Press = 217.5993 -Volume = 11197.9486 ----------------- Step 765000 ----- CPU = 4179.3738 (sec) ---------------- -TotEng = -3307.8064 KinEng = 651.3492 Temp = 301.8152 -PotEng = -3959.1557 E_bond = 0.0214 E_angle = 0.4790 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.0834 -E_coul = 27000.5927 E_long = -31739.3322 Press = 751.2315 -Volume = 10962.6179 ----------------- Step 770000 ----- CPU = 4206.5106 (sec) ---------------- -TotEng = -3309.4154 KinEng = 645.4747 Temp = 299.0931 -PotEng = -3954.8901 E_bond = 0.1936 E_angle = 1.1504 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.0530 -E_coul = 27047.8759 E_long = -31741.1630 Press = 96.7682 -Volume = 10890.9232 ----------------- Step 775000 ----- CPU = 4233.4993 (sec) ---------------- -TotEng = -3252.9124 KinEng = 663.9265 Temp = 307.6431 -PotEng = -3916.8389 E_bond = 0.4822 E_angle = 0.3450 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.4230 -E_coul = 27089.7668 E_long = -31740.8558 Press = 110.9046 -Volume = 10967.6785 ----------------- Step 780000 ----- CPU = 4260.8471 (sec) ---------------- -TotEng = -3338.2424 KinEng = 652.4462 Temp = 302.3234 -PotEng = -3990.6886 E_bond = 0.2195 E_angle = 0.7588 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.7758 -E_coul = 26955.3918 E_long = -31739.8345 Press = 222.3525 -Volume = 11152.0733 ----------------- Step 785000 ----- CPU = 4288.3972 (sec) ---------------- -TotEng = -3400.7786 KinEng = 653.0691 Temp = 302.6121 -PotEng = -4053.8478 E_bond = 0.0774 E_angle = 0.3908 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.8152 -E_coul = 26896.1508 E_long = -31740.2820 Press = 220.9963 -Volume = 10926.1927 ----------------- Step 790000 ----- CPU = 4316.3272 (sec) ---------------- -TotEng = -3317.6838 KinEng = 655.6294 Temp = 303.7985 -PotEng = -3973.3132 E_bond = 0.1476 E_angle = 0.4725 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3983 -E_coul = 27031.2945 E_long = -31741.6261 Press = -335.7418 -Volume = 10901.0166 ----------------- Step 795000 ----- CPU = 4344.2810 (sec) ---------------- -TotEng = -3363.3917 KinEng = 632.6070 Temp = 293.1306 -PotEng = -3995.9987 E_bond = 0.0893 E_angle = 0.8776 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.5159 -E_coul = 27017.7316 E_long = -31742.2131 Press = -406.5953 -Volume = 10765.5417 +---------------- Step 700000 ----- CPU = 7285.6866 (sec) ---------------- +TotEng = -3217.0031 KinEng = 679.2256 Temp = 314.7322 +PotEng = -3896.2288 E_bond = 0.1493 E_angle = 1.3250 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2405 +E_coul = 27132.7499 E_long = -31788.6935 Press = 912.2805 +Volume = 10846.6258 +---------------- Step 705000 ----- CPU = 7336.1168 (sec) ---------------- +TotEng = -3294.0433 KinEng = 677.6658 Temp = 314.0095 +PotEng = -3971.7091 E_bond = 0.1268 E_angle = 0.3780 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.5086 +E_coul = 27083.7339 E_long = -31788.4563 Press = -243.7789 +Volume = 10906.5036 +---------------- Step 710000 ----- CPU = 7387.1806 (sec) ---------------- +TotEng = -3304.9648 KinEng = 633.7775 Temp = 293.6730 +PotEng = -3938.7424 E_bond = 0.2731 E_angle = 0.7729 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2525 +E_coul = 27131.1767 E_long = -31788.2176 Press = -496.9016 +Volume = 11094.7687 +---------------- Step 715000 ----- CPU = 7436.4941 (sec) ---------------- +TotEng = -3297.2758 KinEng = 636.0344 Temp = 294.7187 +PotEng = -3933.3102 E_bond = 0.3507 E_angle = 0.4682 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.7741 +E_coul = 27082.0674 E_long = -31788.9706 Press = 909.3768 +Volume = 10717.7334 +---------------- Step 720000 ----- CPU = 7487.3830 (sec) ---------------- +TotEng = -3358.4279 KinEng = 634.5487 Temp = 294.0303 +PotEng = -3992.9767 E_bond = 0.1228 E_angle = 0.6535 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.6249 +E_coul = 27033.2363 E_long = -31788.6142 Press = -203.7061 +Volume = 11062.9813 +---------------- Step 725000 ----- CPU = 7542.5698 (sec) ---------------- +TotEng = -3273.7622 KinEng = 648.0850 Temp = 300.3026 +PotEng = -3921.8473 E_bond = 0.0643 E_angle = 1.0307 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 830.8892 +E_coul = 27032.3411 E_long = -31786.1726 Press = 1973.2144 +Volume = 10860.9264 +---------------- Step 730000 ----- CPU = 7598.0843 (sec) ---------------- +TotEng = -3341.8103 KinEng = 637.5900 Temp = 295.4396 +PotEng = -3979.4003 E_bond = 0.1386 E_angle = 0.9444 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.7774 +E_coul = 27028.7653 E_long = -31791.0260 Press = 256.4915 +Volume = 11163.4479 +---------------- Step 735000 ----- CPU = 7653.4410 (sec) ---------------- +TotEng = -3289.0544 KinEng = 647.7259 Temp = 300.1362 +PotEng = -3936.7804 E_bond = 0.3410 E_angle = 0.7877 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.1750 +E_coul = 27143.7249 E_long = -31788.8090 Press = -875.2039 +Volume = 11212.8630 +---------------- Step 740000 ----- CPU = 7707.1645 (sec) ---------------- +TotEng = -3358.1822 KinEng = 644.4884 Temp = 298.6360 +PotEng = -4002.6706 E_bond = 0.2206 E_angle = 0.3686 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.7510 +E_coul = 27019.5482 E_long = -31789.5590 Press = -296.8295 +Volume = 11087.4974 +---------------- Step 745000 ----- CPU = 7762.2139 (sec) ---------------- +TotEng = -3322.8226 KinEng = 640.4921 Temp = 296.7843 +PotEng = -3963.3148 E_bond = 0.5264 E_angle = 0.6981 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.9409 +E_coul = 27108.3969 E_long = -31790.8771 Press = -873.1344 +Volume = 11036.6057 +---------------- Step 750000 ----- CPU = 7818.1961 (sec) ---------------- +TotEng = -3261.5080 KinEng = 656.8743 Temp = 304.3753 +PotEng = -3918.3823 E_bond = 0.1153 E_angle = 1.5260 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9149 +E_coul = 27126.5088 E_long = -31786.4472 Press = 279.7475 +Volume = 11018.0680 +---------------- Step 755000 ----- CPU = 7873.4101 (sec) ---------------- +TotEng = -3358.9061 KinEng = 612.3912 Temp = 283.7632 +PotEng = -3971.2973 E_bond = 0.1262 E_angle = 1.0987 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 673.8608 +E_coul = 27141.5018 E_long = -31787.8849 Press = -1651.4391 +Volume = 11149.7921 +---------------- Step 760000 ----- CPU = 7928.4830 (sec) ---------------- +TotEng = -3322.4022 KinEng = 626.7835 Temp = 290.4321 +PotEng = -3949.1857 E_bond = 0.5796 E_angle = 0.8296 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0486 +E_coul = 27072.9916 E_long = -31788.6352 Press = 416.4106 +Volume = 10915.9107 +---------------- Step 765000 ----- CPU = 7980.2724 (sec) ---------------- +TotEng = -3312.1873 KinEng = 661.6537 Temp = 306.5899 +PotEng = -3973.8410 E_bond = 0.2456 E_angle = 0.3815 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.7960 +E_coul = 27055.0157 E_long = -31788.2798 Press = 368.4283 +Volume = 10859.9959 +---------------- Step 770000 ----- CPU = 8032.1824 (sec) ---------------- +TotEng = -3340.0380 KinEng = 631.4028 Temp = 292.5726 +PotEng = -3971.4409 E_bond = 0.1195 E_angle = 0.7137 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5057 +E_coul = 27041.6851 E_long = -31786.4649 Press = 85.3901 +Volume = 11129.1839 +---------------- Step 775000 ----- CPU = 8087.4428 (sec) ---------------- +TotEng = -3297.4967 KinEng = 651.8676 Temp = 302.0554 +PotEng = -3949.3643 E_bond = 0.1697 E_angle = 0.6461 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.2546 +E_coul = 27044.5097 E_long = -31782.9444 Press = 874.4362 +Volume = 11071.9584 +---------------- Step 780000 ----- CPU = 8142.6960 (sec) ---------------- +TotEng = -3258.9155 KinEng = 658.9523 Temp = 305.3382 +PotEng = -3917.8677 E_bond = 0.5309 E_angle = 0.5200 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.0800 +E_coul = 27148.9348 E_long = -31785.9335 Press = -513.2991 +Volume = 11125.6528 +---------------- Step 785000 ----- CPU = 8197.1595 (sec) ---------------- +TotEng = -3282.6124 KinEng = 661.2103 Temp = 306.3845 +PotEng = -3943.8227 E_bond = 0.3054 E_angle = 0.6742 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 661.9576 +E_coul = 27180.7269 E_long = -31787.4869 Press = -1814.9670 +Volume = 11195.7901 +---------------- Step 790000 ----- CPU = 8251.2161 (sec) ---------------- +TotEng = -3306.8918 KinEng = 659.1126 Temp = 305.4125 +PotEng = -3966.0044 E_bond = 0.3251 E_angle = 0.5274 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2890 +E_coul = 27052.5946 E_long = -31785.7406 Press = 725.9066 +Volume = 10798.9775 +---------------- Step 795000 ----- CPU = 8306.7999 (sec) ---------------- +TotEng = -3384.9481 KinEng = 611.3216 Temp = 283.2676 +PotEng = -3996.2697 E_bond = 0.1681 E_angle = 0.2993 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.2936 +E_coul = 27083.0548 E_long = -31787.0856 Press = -864.2662 +Volume = 10780.9654 adapt lambda = 0.4 q1 = -0.096 q2 = 0.024 ----------------- Step 800000 ----- CPU = 4372.3968 (sec) ---------------- -TotEng = -3295.8997 KinEng = 628.3422 Temp = 291.1544 -PotEng = -3924.2419 E_bond = 0.2015 E_angle = 0.6714 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9875 -E_coul = 27069.5538 E_long = -31740.6562 Press = 692.4784 -Volume = 10823.4229 ----------------- Step 805000 ----- CPU = 4398.1121 (sec) ---------------- -TotEng = -3323.2636 KinEng = 664.7886 Temp = 308.0426 -PotEng = -3988.0523 E_bond = 0.1334 E_angle = 0.5692 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.6991 -E_coul = 27015.5363 E_long = -31739.9904 Press = -481.7047 -Volume = 11026.3337 ----------------- Step 810000 ----- CPU = 4424.1523 (sec) ---------------- -TotEng = -3278.6951 KinEng = 667.7359 Temp = 309.4082 -PotEng = -3946.4309 E_bond = 0.1805 E_angle = 0.5254 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.5715 -E_coul = 26983.9181 E_long = -31741.6264 Press = 1299.2931 -Volume = 11001.6509 ----------------- Step 815000 ----- CPU = 4449.8599 (sec) ---------------- -TotEng = -3257.9003 KinEng = 671.1292 Temp = 310.9806 -PotEng = -3929.0295 E_bond = 0.1000 E_angle = 0.3849 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.8073 -E_coul = 27092.2983 E_long = -31741.6200 Press = 178.2868 -Volume = 10701.7803 ----------------- Step 820000 ----- CPU = 4475.9524 (sec) ---------------- -TotEng = -3305.8631 KinEng = 638.1402 Temp = 295.6945 -PotEng = -3944.0033 E_bond = 0.1338 E_angle = 0.4717 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9360 -E_coul = 27063.9776 E_long = -31739.5224 Press = 47.8557 -Volume = 10719.1907 ----------------- Step 825000 ----- CPU = 4503.7288 (sec) ---------------- -TotEng = -3357.1547 KinEng = 611.6910 Temp = 283.4388 -PotEng = -3968.8457 E_bond = 0.0944 E_angle = 0.5477 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.1870 -E_coul = 27018.1409 E_long = -31738.8157 Press = -395.8383 -Volume = 11284.4425 ----------------- Step 830000 ----- CPU = 4531.2395 (sec) ---------------- -TotEng = -3266.4824 KinEng = 658.6785 Temp = 305.2113 -PotEng = -3925.1609 E_bond = 0.0743 E_angle = 0.7380 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9597 -E_coul = 27041.7963 E_long = -31740.7291 Press = 883.0743 -Volume = 10984.3709 ----------------- Step 835000 ----- CPU = 4558.3840 (sec) ---------------- -TotEng = -3308.1382 KinEng = 665.3740 Temp = 308.3138 -PotEng = -3973.5121 E_bond = 0.1360 E_angle = 0.7309 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0534 -E_coul = 27006.2482 E_long = -31739.6807 Press = 196.5362 -Volume = 10947.9992 ----------------- Step 840000 ----- CPU = 4586.1602 (sec) ---------------- -TotEng = -3283.5004 KinEng = 650.9144 Temp = 301.6137 -PotEng = -3934.4148 E_bond = 0.2081 E_angle = 0.7955 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.7854 -E_coul = 27087.5249 E_long = -31741.7287 Press = -477.6416 -Volume = 11120.0367 ----------------- Step 845000 ----- CPU = 4613.8839 (sec) ---------------- -TotEng = -3312.8693 KinEng = 630.2295 Temp = 292.0289 -PotEng = -3943.0988 E_bond = 0.1760 E_angle = 0.6557 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.4113 -E_coul = 27000.1627 E_long = -31741.5044 Press = 1105.7072 -Volume = 10927.7684 ----------------- Step 850000 ----- CPU = 4641.3158 (sec) ---------------- -TotEng = -3271.1785 KinEng = 640.5996 Temp = 296.8341 -PotEng = -3911.7782 E_bond = 0.0409 E_angle = 0.8462 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.3966 -E_coul = 27094.4270 E_long = -31741.4889 Press = 333.7361 -Volume = 10875.3324 ----------------- Step 855000 ----- CPU = 4668.5741 (sec) ---------------- -TotEng = -3316.5090 KinEng = 631.4310 Temp = 292.5857 -PotEng = -3947.9401 E_bond = 0.1682 E_angle = 0.4684 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.0201 -E_coul = 27054.4357 E_long = -31742.0325 Press = -8.6594 -Volume = 10890.9295 ----------------- Step 860000 ----- CPU = 4696.6638 (sec) ---------------- -TotEng = -3295.4211 KinEng = 633.6496 Temp = 293.6137 -PotEng = -3929.0707 E_bond = 0.1376 E_angle = 0.6826 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4032 -E_coul = 27051.2774 E_long = -31740.5715 Press = 531.8652 -Volume = 10927.1754 ----------------- Step 865000 ----- CPU = 4724.5700 (sec) ---------------- -TotEng = -3293.9264 KinEng = 621.8492 Temp = 288.1458 -PotEng = -3915.7756 E_bond = 0.1743 E_angle = 0.3565 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.8294 -E_coul = 27054.5980 E_long = -31740.7337 Press = 1082.5481 -Volume = 10850.0861 ----------------- Step 870000 ----- CPU = 4752.0010 (sec) ---------------- -TotEng = -3307.6216 KinEng = 636.2562 Temp = 294.8215 -PotEng = -3943.8778 E_bond = 0.1517 E_angle = 1.3250 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.4389 -E_coul = 27028.4181 E_long = -31738.2115 Press = 808.6917 -Volume = 10691.0926 ----------------- Step 875000 ----- CPU = 4779.2213 (sec) ---------------- -TotEng = -3296.9563 KinEng = 664.9581 Temp = 308.1211 -PotEng = -3961.9144 E_bond = 0.2867 E_angle = 1.2224 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.1514 -E_coul = 27049.8516 E_long = -31742.4266 Press = -307.4028 -Volume = 10970.6108 ----------------- Step 880000 ----- CPU = 4806.6593 (sec) ---------------- -TotEng = -3279.5100 KinEng = 645.1112 Temp = 298.9246 -PotEng = -3924.6212 E_bond = 0.2457 E_angle = 0.5266 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.3849 -E_coul = 27087.3690 E_long = -31738.1474 Press = 383.9678 -Volume = 10797.1570 ----------------- Step 885000 ----- CPU = 4833.8301 (sec) ---------------- -TotEng = -3319.1889 KinEng = 663.9759 Temp = 307.6660 -PotEng = -3983.1649 E_bond = 0.2428 E_angle = 0.7806 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9397 -E_coul = 27026.0305 E_long = -31741.1585 Press = -95.8475 -Volume = 10727.7151 ----------------- Step 890000 ----- CPU = 4861.2376 (sec) ---------------- -TotEng = -3285.5032 KinEng = 650.8237 Temp = 301.5717 -PotEng = -3936.3270 E_bond = 0.6665 E_angle = 0.5438 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.3567 -E_coul = 27089.5427 E_long = -31740.4366 Press = -396.3907 -Volume = 11032.7314 ----------------- Step 895000 ----- CPU = 4888.9300 (sec) ---------------- -TotEng = -3344.7326 KinEng = 628.9205 Temp = 291.4223 -PotEng = -3973.6530 E_bond = 0.2088 E_angle = 1.1147 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.7918 -E_coul = 27008.0984 E_long = -31742.8668 Press = 33.9701 -Volume = 10969.9957 +---------------- Step 800000 ----- CPU = 8362.2872 (sec) ---------------- +TotEng = -3277.3901 KinEng = 662.0178 Temp = 306.7586 +PotEng = -3939.4079 E_bond = 0.2345 E_angle = 0.6891 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.9246 +E_coul = 27074.2265 E_long = -31789.4825 Press = 675.9480 +Volume = 10952.0507 +---------------- Step 805000 ----- CPU = 8413.1298 (sec) ---------------- +TotEng = -3319.4741 KinEng = 654.0524 Temp = 303.0677 +PotEng = -3973.5265 E_bond = 0.4642 E_angle = 0.5009 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.5197 +E_coul = 27009.1691 E_long = -31789.1803 Press = 1232.1617 +Volume = 10910.8688 +---------------- Step 810000 ----- CPU = 8463.2591 (sec) ---------------- +TotEng = -3276.7631 KinEng = 655.7413 Temp = 303.8503 +PotEng = -3932.5044 E_bond = 0.3204 E_angle = 0.6235 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.0267 +E_coul = 27099.4852 E_long = -31789.9603 Press = 691.8649 +Volume = 10914.0041 +---------------- Step 815000 ----- CPU = 8515.0149 (sec) ---------------- +TotEng = -3307.4804 KinEng = 649.5808 Temp = 300.9957 +PotEng = -3957.0612 E_bond = 0.2799 E_angle = 1.1854 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6243 +E_coul = 27117.4942 E_long = -31788.6450 Press = -494.3504 +Volume = 10868.0888 +---------------- Step 820000 ----- CPU = 8564.8640 (sec) ---------------- +TotEng = -3340.4419 KinEng = 621.1159 Temp = 287.8060 +PotEng = -3961.5578 E_bond = 0.4558 E_angle = 0.5496 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.4666 +E_coul = 27080.8048 E_long = -31787.8347 Press = 187.3428 +Volume = 10855.6817 +---------------- Step 825000 ----- CPU = 8619.7119 (sec) ---------------- +TotEng = -3339.9061 KinEng = 609.3683 Temp = 282.3625 +PotEng = -3949.2744 E_bond = 0.3393 E_angle = 1.1833 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2929 +E_coul = 27102.2996 E_long = -31786.3895 Press = -399.6884 +Volume = 11007.9623 +---------------- Step 830000 ----- CPU = 8675.3100 (sec) ---------------- +TotEng = -3278.1011 KinEng = 651.4432 Temp = 301.8587 +PotEng = -3929.5442 E_bond = 0.1625 E_angle = 0.6956 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.7619 +E_coul = 27075.5275 E_long = -31787.6917 Press = 1181.6833 +Volume = 10802.5414 +---------------- Step 835000 ----- CPU = 8729.2244 (sec) ---------------- +TotEng = -3296.6351 KinEng = 644.4004 Temp = 298.5953 +PotEng = -3941.0355 E_bond = 0.0947 E_angle = 1.4128 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1812 +E_coul = 27144.0837 E_long = -31788.8079 Press = -406.6592 +Volume = 10743.9067 +---------------- Step 840000 ----- CPU = 8785.1868 (sec) ---------------- +TotEng = -3269.0157 KinEng = 657.7252 Temp = 304.7696 +PotEng = -3926.7410 E_bond = 0.0691 E_angle = 1.6957 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.0671 +E_coul = 27119.1369 E_long = -31789.7097 Press = 79.3467 +Volume = 10974.6819 +---------------- Step 845000 ----- CPU = 8840.4076 (sec) ---------------- +TotEng = -3291.8646 KinEng = 662.4229 Temp = 306.9464 +PotEng = -3954.2875 E_bond = 0.2699 E_angle = 0.9750 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.1744 +E_coul = 27095.2758 E_long = -31786.9826 Press = -241.3484 +Volume = 11124.4622 +---------------- Step 850000 ----- CPU = 8894.6695 (sec) ---------------- +TotEng = -3335.2613 KinEng = 645.4212 Temp = 299.0683 +PotEng = -3980.6825 E_bond = 0.4345 E_angle = 1.4760 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0980 +E_coul = 27106.5366 E_long = -31789.2277 Press = -1074.2234 +Volume = 11003.7961 +---------------- Step 855000 ----- CPU = 8948.5818 (sec) ---------------- +TotEng = -3268.5906 KinEng = 656.9753 Temp = 304.4221 +PotEng = -3925.5660 E_bond = 0.3079 E_angle = 1.9022 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.3951 +E_coul = 27148.6283 E_long = -31787.7994 Press = -731.3476 +Volume = 11168.0224 +---------------- Step 860000 ----- CPU = 9003.3674 (sec) ---------------- +TotEng = -3294.4197 KinEng = 659.2255 Temp = 305.4648 +PotEng = -3953.6452 E_bond = 0.0903 E_angle = 1.9625 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3977 +E_coul = 27096.3623 E_long = -31787.4580 Press = -296.8278 +Volume = 11042.7100 +---------------- Step 865000 ----- CPU = 9058.3577 (sec) ---------------- +TotEng = -3260.6872 KinEng = 674.0183 Temp = 312.3193 +PotEng = -3934.7055 E_bond = 0.2464 E_angle = 1.7157 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.7474 +E_coul = 27069.4711 E_long = -31788.8861 Press = 1225.3801 +Volume = 10869.7333 +---------------- Step 870000 ----- CPU = 9112.9153 (sec) ---------------- +TotEng = -3340.2901 KinEng = 627.5866 Temp = 290.8043 +PotEng = -3967.8768 E_bond = 0.2520 E_angle = 1.2245 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9125 +E_coul = 27102.7777 E_long = -31791.0435 Press = -458.0254 +Volume = 10894.7827 +---------------- Step 875000 ----- CPU = 9167.5788 (sec) ---------------- +TotEng = -3392.6303 KinEng = 641.8330 Temp = 297.4056 +PotEng = -4034.4634 E_bond = 0.1902 E_angle = 1.1827 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2482 +E_coul = 27037.7537 E_long = -31790.8381 Press = -1017.9522 +Volume = 10890.8156 +---------------- Step 880000 ----- CPU = 9222.7633 (sec) ---------------- +TotEng = -3361.7052 KinEng = 640.6567 Temp = 296.8606 +PotEng = -4002.3619 E_bond = 0.1608 E_angle = 2.1361 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.5838 +E_coul = 27006.5917 E_long = -31788.8343 Press = 229.3726 +Volume = 11009.0870 +---------------- Step 885000 ----- CPU = 9277.3558 (sec) ---------------- +TotEng = -3275.8331 KinEng = 641.2676 Temp = 297.1436 +PotEng = -3917.1007 E_bond = 0.2790 E_angle = 1.6801 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.2622 +E_coul = 27076.8539 E_long = -31786.1759 Press = 1138.8214 +Volume = 11123.6040 +---------------- Step 890000 ----- CPU = 9332.7859 (sec) ---------------- +TotEng = -3356.3729 KinEng = 639.8434 Temp = 296.4837 +PotEng = -3996.2162 E_bond = 0.2238 E_angle = 0.6979 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9020 +E_coul = 27055.2476 E_long = -31788.2875 Press = -307.9895 +Volume = 10905.8936 +---------------- Step 895000 ----- CPU = 9388.2937 (sec) ---------------- +TotEng = -3333.3759 KinEng = 602.8133 Temp = 279.3251 +PotEng = -3936.1892 E_bond = 0.2143 E_angle = 1.3661 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.3233 +E_coul = 27126.9024 E_long = -31788.9953 Press = -442.9180 +Volume = 11044.0725 adapt lambda = 0.45 q1 = -0.108 q2 = 0.027 ----------------- Step 900000 ----- CPU = 4915.9201 (sec) ---------------- -TotEng = -3239.2897 KinEng = 668.0708 Temp = 309.5634 -PotEng = -3907.3606 E_bond = 0.1237 E_angle = 0.6573 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.4911 -E_coul = 27111.6303 E_long = -31741.2630 Press = 171.2113 -Volume = 10895.9177 ----------------- Step 905000 ----- CPU = 4942.1501 (sec) ---------------- -TotEng = -3285.9489 KinEng = 635.2759 Temp = 294.3673 -PotEng = -3921.2248 E_bond = 0.1935 E_angle = 0.3038 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.6785 -E_coul = 27090.5921 E_long = -31737.9927 Press = 196.3705 -Volume = 10865.4015 ----------------- Step 910000 ----- CPU = 4967.6860 (sec) ---------------- -TotEng = -3413.9167 KinEng = 606.6748 Temp = 281.1144 -PotEng = -4020.5915 E_bond = 0.1297 E_angle = 0.6005 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.6670 -E_coul = 26969.4055 E_long = -31742.3943 Press = -350.3137 -Volume = 10861.7809 ----------------- Step 915000 ----- CPU = 4993.3710 (sec) ---------------- -TotEng = -3305.7611 KinEng = 642.5704 Temp = 297.7473 -PotEng = -3948.3315 E_bond = 0.3183 E_angle = 0.9017 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2629 -E_coul = 27049.1642 E_long = -31737.9786 Press = -489.6423 -Volume = 11145.0273 ----------------- Step 920000 ----- CPU = 5019.1275 (sec) ---------------- -TotEng = -3298.5966 KinEng = 637.5812 Temp = 295.4355 -PotEng = -3936.1778 E_bond = 0.1706 E_angle = 0.4777 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.3827 -E_coul = 27070.9875 E_long = -31741.1962 Press = -301.2865 -Volume = 11101.2768 ----------------- Step 925000 ----- CPU = 5046.1197 (sec) ---------------- -TotEng = -3235.2536 KinEng = 647.0490 Temp = 299.8226 -PotEng = -3882.3026 E_bond = 0.1986 E_angle = 1.0956 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4168 -E_coul = 27148.3627 E_long = -31738.3762 Press = -311.6288 -Volume = 11040.8434 ----------------- Step 930000 ----- CPU = 5073.2169 (sec) ---------------- -TotEng = -3291.3319 KinEng = 641.6262 Temp = 297.3098 -PotEng = -3932.9581 E_bond = 0.0712 E_angle = 0.3829 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.2128 -E_coul = 27079.4993 E_long = -31741.1242 Press = -171.1573 -Volume = 10926.5265 ----------------- Step 935000 ----- CPU = 5100.0561 (sec) ---------------- -TotEng = -3295.9781 KinEng = 664.3391 Temp = 307.8343 -PotEng = -3960.3173 E_bond = 0.0133 E_angle = 0.6813 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.4537 -E_coul = 27068.4021 E_long = -31739.8677 Press = -618.5958 -Volume = 10933.5197 ----------------- Step 940000 ----- CPU = 5127.3601 (sec) ---------------- -TotEng = -3284.0760 KinEng = 653.2453 Temp = 302.6937 -PotEng = -3937.3213 E_bond = 0.1231 E_angle = 0.9628 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8460 -E_coul = 27076.1785 E_long = -31742.4316 Press = 207.6213 -Volume = 10891.9283 ----------------- Step 945000 ----- CPU = 5154.8483 (sec) ---------------- -TotEng = -3310.6328 KinEng = 639.6526 Temp = 296.3953 -PotEng = -3950.2853 E_bond = 0.0353 E_angle = 0.8966 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.0576 -E_coul = 27082.1106 E_long = -31740.3855 Press = -582.2579 -Volume = 10951.1062 ----------------- Step 950000 ----- CPU = 5181.9654 (sec) ---------------- -TotEng = -3248.0258 KinEng = 668.7532 Temp = 309.8796 -PotEng = -3916.7790 E_bond = 0.0333 E_angle = 0.8993 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.1528 -E_coul = 27101.5220 E_long = -31741.3864 Press = -72.5509 -Volume = 10882.6641 ----------------- Step 955000 ----- CPU = 5209.5639 (sec) ---------------- -TotEng = -3299.7540 KinEng = 641.9087 Temp = 297.4407 -PotEng = -3941.6628 E_bond = 0.1245 E_angle = 0.5428 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.8527 -E_coul = 27025.6005 E_long = -31738.7832 Press = 153.5332 -Volume = 11170.4132 ----------------- Step 960000 ----- CPU = 5236.4088 (sec) ---------------- -TotEng = -3273.7369 KinEng = 673.6504 Temp = 312.1488 -PotEng = -3947.3873 E_bond = 0.1322 E_angle = 1.1261 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7961 -E_coul = 27033.6236 E_long = -31744.0653 Press = 101.1181 -Volume = 11116.1673 ----------------- Step 965000 ----- CPU = 5263.5652 (sec) ---------------- -TotEng = -3278.4573 KinEng = 665.3392 Temp = 308.2977 -PotEng = -3943.7965 E_bond = 0.1774 E_angle = 0.4223 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.1441 -E_coul = 27089.7817 E_long = -31742.3221 Press = -346.5965 -Volume = 10830.5274 ----------------- Step 970000 ----- CPU = 5290.7919 (sec) ---------------- -TotEng = -3273.3544 KinEng = 653.4200 Temp = 302.7747 -PotEng = -3926.7743 E_bond = 0.4536 E_angle = 0.3847 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.6165 -E_coul = 27046.8323 E_long = -31739.0614 Press = 430.5572 -Volume = 11094.3368 ----------------- Step 975000 ----- CPU = 5318.7925 (sec) ---------------- -TotEng = -3315.6810 KinEng = 644.4296 Temp = 298.6088 -PotEng = -3960.1107 E_bond = 0.1266 E_angle = 0.8017 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.9678 -E_coul = 27086.4523 E_long = -31739.4590 Press = -1078.8788 -Volume = 11209.0116 ----------------- Step 980000 ----- CPU = 5345.8541 (sec) ---------------- -TotEng = -3255.4620 KinEng = 659.8633 Temp = 305.7603 -PotEng = -3915.3253 E_bond = 0.1699 E_angle = 0.5964 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.8763 -E_coul = 27047.9943 E_long = -31735.9620 Press = 812.8172 -Volume = 11000.6526 ----------------- Step 985000 ----- CPU = 5373.3981 (sec) ---------------- -TotEng = -3312.4679 KinEng = 632.7695 Temp = 293.2059 -PotEng = -3945.2374 E_bond = 0.1912 E_angle = 0.4814 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2822 -E_coul = 27056.4255 E_long = -31741.6178 Press = -31.5720 -Volume = 11023.7375 ----------------- Step 990000 ----- CPU = 5400.4995 (sec) ---------------- -TotEng = -3298.8541 KinEng = 650.3788 Temp = 301.3655 -PotEng = -3949.2328 E_bond = 0.1777 E_angle = 0.6989 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.7216 -E_coul = 27059.9555 E_long = -31741.7866 Press = -32.8818 -Volume = 10833.4547 ----------------- Step 995000 ----- CPU = 5428.0063 (sec) ---------------- -TotEng = -3351.0410 KinEng = 604.9959 Temp = 280.3364 -PotEng = -3956.0369 E_bond = 0.0583 E_angle = 0.8934 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.8203 -E_coul = 26966.5003 E_long = -31740.3092 Press = 1080.0433 -Volume = 10978.3113 +---------------- Step 900000 ----- CPU = 9442.0420 (sec) ---------------- +TotEng = -3304.8370 KinEng = 650.3896 Temp = 301.3705 +PotEng = -3955.2266 E_bond = 0.5269 E_angle = 3.2417 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.5702 +E_coul = 27054.8159 E_long = -31790.3812 Press = 434.9728 +Volume = 11111.8723 +---------------- Step 905000 ----- CPU = 9492.8912 (sec) ---------------- +TotEng = -3411.7343 KinEng = 635.6877 Temp = 294.5581 +PotEng = -4047.4220 E_bond = 0.1228 E_angle = 1.2947 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.7690 +E_coul = 26966.7438 E_long = -31787.3524 Press = 55.7056 +Volume = 10726.5858 +---------------- Step 910000 ----- CPU = 9542.6243 (sec) ---------------- +TotEng = -3335.1031 KinEng = 628.9080 Temp = 291.4166 +PotEng = -3964.0111 E_bond = 0.3926 E_angle = 1.6721 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.8069 +E_coul = 27083.7568 E_long = -31788.6395 Press = -139.6697 +Volume = 10850.9236 +---------------- Step 915000 ----- CPU = 9593.9925 (sec) ---------------- +TotEng = -3243.4798 KinEng = 660.0597 Temp = 305.8513 +PotEng = -3903.5395 E_bond = 0.0318 E_angle = 0.4872 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0558 +E_coul = 27183.0081 E_long = -31790.1224 Press = -462.8289 +Volume = 11133.4669 +---------------- Step 920000 ----- CPU = 9645.3740 (sec) ---------------- +TotEng = -3313.9021 KinEng = 647.5053 Temp = 300.0340 +PotEng = -3961.4074 E_bond = 1.3036 E_angle = 1.5327 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6948 +E_coul = 27091.5779 E_long = -31786.5163 Press = 12.8854 +Volume = 10779.0194 +---------------- Step 925000 ----- CPU = 9699.5207 (sec) ---------------- +TotEng = -3303.0060 KinEng = 653.4905 Temp = 302.8074 +PotEng = -3956.4965 E_bond = 0.1566 E_angle = 1.0315 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.3152 +E_coul = 27054.4935 E_long = -31788.4934 Press = 508.5063 +Volume = 11172.2774 +---------------- Step 930000 ----- CPU = 9754.3837 (sec) ---------------- +TotEng = -3295.4003 KinEng = 639.1331 Temp = 296.1546 +PotEng = -3934.5334 E_bond = 0.2950 E_angle = 1.2139 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1076 +E_coul = 27109.3092 E_long = -31789.4591 Press = 280.9056 +Volume = 10918.8729 +---------------- Step 935000 ----- CPU = 9809.6285 (sec) ---------------- +TotEng = -3265.4618 KinEng = 687.0924 Temp = 318.3775 +PotEng = -3952.5543 E_bond = 0.1803 E_angle = 1.4360 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.9597 +E_coul = 27115.0617 E_long = -31789.1919 Press = -614.9306 +Volume = 11046.7887 +---------------- Step 940000 ----- CPU = 9863.3801 (sec) ---------------- +TotEng = -3302.4704 KinEng = 664.2604 Temp = 307.7978 +PotEng = -3966.7308 E_bond = 0.2287 E_angle = 1.2835 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3464 +E_coul = 27049.7261 E_long = -31788.3156 Press = 59.1931 +Volume = 11115.0000 +---------------- Step 945000 ----- CPU = 9916.9566 (sec) ---------------- +TotEng = -3222.3796 KinEng = 670.3013 Temp = 310.5969 +PotEng = -3892.6809 E_bond = 0.3526 E_angle = 0.7978 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.4389 +E_coul = 27207.7876 E_long = -31789.0578 Press = -592.9405 +Volume = 11071.7914 +---------------- Step 950000 ----- CPU = 9970.4194 (sec) ---------------- +TotEng = -3348.6326 KinEng = 624.9202 Temp = 289.5688 +PotEng = -3973.5528 E_bond = 0.2477 E_angle = 1.1225 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.7616 +E_coul = 27062.0718 E_long = -31787.7564 Press = -320.2929 +Volume = 11064.6455 +---------------- Step 955000 ----- CPU = 10025.3816 (sec) ---------------- +TotEng = -3375.0713 KinEng = 636.6621 Temp = 295.0096 +PotEng = -4011.7334 E_bond = 0.2801 E_angle = 1.1140 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.4535 +E_coul = 27021.3697 E_long = -31788.9507 Press = 152.9228 +Volume = 10690.8871 +---------------- Step 960000 ----- CPU = 10081.3821 (sec) ---------------- +TotEng = -3307.0977 KinEng = 648.5520 Temp = 300.5190 +PotEng = -3955.6497 E_bond = 0.1850 E_angle = 1.5141 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.0963 +E_coul = 27096.8088 E_long = -31786.2539 Press = -550.2331 +Volume = 11142.1490 +---------------- Step 965000 ----- CPU = 10136.3218 (sec) ---------------- +TotEng = -3290.7763 KinEng = 617.9604 Temp = 286.3438 +PotEng = -3908.7367 E_bond = 0.0946 E_angle = 1.2473 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1689 +E_coul = 27147.4766 E_long = -31785.7240 Press = -219.6550 +Volume = 11162.3858 +---------------- Step 970000 ----- CPU = 10192.2573 (sec) ---------------- +TotEng = -3289.2196 KinEng = 645.4660 Temp = 299.0891 +PotEng = -3934.6856 E_bond = 0.3575 E_angle = 1.7221 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.6026 +E_coul = 27159.8699 E_long = -31788.2376 Press = -992.6378 +Volume = 11120.4602 +---------------- Step 975000 ----- CPU = 10247.5080 (sec) ---------------- +TotEng = -3274.8977 KinEng = 692.0960 Temp = 320.6960 +PotEng = -3966.9938 E_bond = 0.0492 E_angle = 0.7492 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1195 +E_coul = 27068.7239 E_long = -31788.6356 Press = -104.1141 +Volume = 11020.8260 +---------------- Step 980000 ----- CPU = 10302.2408 (sec) ---------------- +TotEng = -3266.9237 KinEng = 668.6154 Temp = 309.8158 +PotEng = -3935.5391 E_bond = 0.7996 E_angle = 1.2809 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 673.8644 +E_coul = 27177.9277 E_long = -31789.4117 Press = -1165.3465 +Volume = 10992.9357 +---------------- Step 985000 ----- CPU = 10356.8085 (sec) ---------------- +TotEng = -3297.0181 KinEng = 615.0544 Temp = 284.9972 +PotEng = -3912.0725 E_bond = 0.2289 E_angle = 1.0159 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.8220 +E_coul = 27122.6934 E_long = -31785.8328 Press = 359.0478 +Volume = 11007.1483 +---------------- Step 990000 ----- CPU = 10412.2927 (sec) ---------------- +TotEng = -3278.1061 KinEng = 695.1851 Temp = 322.1274 +PotEng = -3973.2913 E_bond = 0.1129 E_angle = 1.2532 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.4670 +E_coul = 26996.3652 E_long = -31789.4896 Press = 1448.2628 +Volume = 10947.6394 +---------------- Step 995000 ----- CPU = 10467.6111 (sec) ---------------- +TotEng = -3320.0994 KinEng = 660.5926 Temp = 306.0982 +PotEng = -3980.6920 E_bond = 0.1866 E_angle = 1.5858 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.9280 +E_coul = 27026.3032 E_long = -31787.6956 Press = 735.7981 +Volume = 10850.7671 adapt lambda = 0.5 q1 = -0.12 q2 = 0.03 ----------------- Step 1000000 ----- CPU = 5455.5091 (sec) ---------------- -TotEng = -3267.2967 KinEng = 637.5862 Temp = 295.4378 -PotEng = -3904.8830 E_bond = 0.0683 E_angle = 1.4121 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.6050 -E_coul = 27063.9425 E_long = -31740.9109 Press = 1212.8290 -Volume = 10800.2400 ----------------- Step 1005000 ----- CPU = 5481.0562 (sec) ---------------- -TotEng = -3322.1844 KinEng = 626.3674 Temp = 290.2393 -PotEng = -3948.5518 E_bond = 0.1063 E_angle = 1.1263 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.6549 -E_coul = 27039.5581 E_long = -31740.9975 Press = 206.3080 -Volume = 10830.9183 ----------------- Step 1010000 ----- CPU = 5506.4677 (sec) ---------------- -TotEng = -3370.2804 KinEng = 631.3204 Temp = 292.5344 -PotEng = -4001.6008 E_bond = 0.0843 E_angle = 0.5640 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.6360 -E_coul = 26969.7720 E_long = -31741.6571 Press = 508.5073 -Volume = 10664.8108 ----------------- Step 1015000 ----- CPU = 5532.0356 (sec) ---------------- -TotEng = -3366.8562 KinEng = 611.9034 Temp = 283.5372 -PotEng = -3978.7596 E_bond = 0.0302 E_angle = 0.7616 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9139 -E_coul = 27033.1023 E_long = -31743.5676 Press = -412.6724 -Volume = 10910.5627 ----------------- Step 1020000 ----- CPU = 5557.1935 (sec) ---------------- -TotEng = -3285.9448 KinEng = 634.2132 Temp = 293.8748 -PotEng = -3920.1580 E_bond = 0.0508 E_angle = 0.5800 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.6558 -E_coul = 27072.4057 E_long = -31737.8503 Press = 20.9808 -Volume = 11057.5762 ----------------- Step 1025000 ----- CPU = 5584.5175 (sec) ---------------- -TotEng = -3186.1889 KinEng = 674.0487 Temp = 312.3334 -PotEng = -3860.2376 E_bond = 0.1214 E_angle = 0.7082 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.1706 -E_coul = 27198.9424 E_long = -31741.1801 Press = -451.8001 -Volume = 10978.9259 ----------------- Step 1030000 ----- CPU = 5612.4199 (sec) ---------------- -TotEng = -3268.8005 KinEng = 649.0254 Temp = 300.7384 -PotEng = -3917.8259 E_bond = 0.5977 E_angle = 0.4121 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 654.1532 -E_coul = 27167.7607 E_long = -31740.7496 Press = -1833.5028 -Volume = 11118.4610 ----------------- Step 1035000 ----- CPU = 5639.8240 (sec) ---------------- -TotEng = -3300.5995 KinEng = 655.2452 Temp = 303.6204 -PotEng = -3955.8447 E_bond = 0.3363 E_angle = 0.6628 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.2531 -E_coul = 27015.4541 E_long = -31743.5509 Press = 777.5998 -Volume = 10836.3682 ----------------- Step 1040000 ----- CPU = 5666.6598 (sec) ---------------- -TotEng = -3293.7881 KinEng = 673.5089 Temp = 312.0833 -PotEng = -3967.2970 E_bond = 0.1746 E_angle = 1.0130 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.3940 -E_coul = 27004.5633 E_long = -31742.4420 Press = 443.0995 -Volume = 10997.7371 ----------------- Step 1045000 ----- CPU = 5693.9374 (sec) ---------------- -TotEng = -3304.4609 KinEng = 621.4099 Temp = 287.9422 -PotEng = -3925.8708 E_bond = 0.1266 E_angle = 0.5168 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.0873 -E_coul = 27096.6398 E_long = -31743.2413 Press = 76.7601 -Volume = 10767.3489 ----------------- Step 1050000 ----- CPU = 5721.0553 (sec) ---------------- -TotEng = -3273.2837 KinEng = 649.3820 Temp = 300.9036 -PotEng = -3922.6658 E_bond = 0.3487 E_angle = 0.9861 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5268 -E_coul = 27063.8316 E_long = -31741.3590 Press = 335.3202 -Volume = 11052.8736 ----------------- Step 1055000 ----- CPU = 5748.2606 (sec) ---------------- -TotEng = -3265.1778 KinEng = 670.5065 Temp = 310.6920 -PotEng = -3935.6843 E_bond = 0.2427 E_angle = 0.5018 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.9939 -E_coul = 27049.9142 E_long = -31740.3369 Press = 155.6322 -Volume = 11144.4910 ----------------- Step 1060000 ----- CPU = 5775.4142 (sec) ---------------- -TotEng = -3285.2004 KinEng = 657.1456 Temp = 304.5010 -PotEng = -3942.3460 E_bond = 0.1359 E_angle = 0.5374 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5544 -E_coul = 27013.0758 E_long = -31738.6496 Press = 402.9728 -Volume = 11263.2694 ----------------- Step 1065000 ----- CPU = 5802.4928 (sec) ---------------- -TotEng = -3379.7331 KinEng = 658.2947 Temp = 305.0335 -PotEng = -4038.0278 E_bond = 0.1046 E_angle = 0.2559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.4067 -E_coul = 26899.3146 E_long = -31744.1097 Press = 637.5809 -Volume = 10798.2448 ----------------- Step 1070000 ----- CPU = 5829.8846 (sec) ---------------- -TotEng = -3296.0396 KinEng = 670.5093 Temp = 310.6933 -PotEng = -3966.5488 E_bond = 0.2977 E_angle = 0.9656 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.0703 -E_coul = 27040.7517 E_long = -31739.6341 Press = -526.4707 -Volume = 11070.4270 ----------------- Step 1075000 ----- CPU = 5857.3605 (sec) ---------------- -TotEng = -3355.2177 KinEng = 599.4380 Temp = 277.7611 -PotEng = -3954.6557 E_bond = 0.4287 E_angle = 0.6691 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.7657 -E_coul = 27043.7208 E_long = -31743.2400 Press = -173.4126 -Volume = 11019.2773 ----------------- Step 1080000 ----- CPU = 5884.9808 (sec) ---------------- -TotEng = -3327.6229 KinEng = 631.7655 Temp = 292.7407 -PotEng = -3959.3884 E_bond = 0.1907 E_angle = 2.3481 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5682 -E_coul = 27053.3349 E_long = -31739.8302 Press = -644.7825 -Volume = 11018.0184 ----------------- Step 1085000 ----- CPU = 5912.7604 (sec) ---------------- -TotEng = -3227.3108 KinEng = 697.1573 Temp = 323.0412 -PotEng = -3924.4681 E_bond = 0.2009 E_angle = 1.5920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.8742 -E_coul = 27033.6727 E_long = -31736.8079 Press = 1058.2920 -Volume = 10853.7950 ----------------- Step 1090000 ----- CPU = 5940.5714 (sec) ---------------- -TotEng = -3254.0016 KinEng = 623.7545 Temp = 289.0286 -PotEng = -3877.7561 E_bond = 1.1373 E_angle = 0.6034 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6468 -E_coul = 27129.3564 E_long = -31740.4999 Press = 908.2142 -Volume = 10816.0822 ----------------- Step 1095000 ----- CPU = 5967.7545 (sec) ---------------- -TotEng = -3297.6367 KinEng = 623.5207 Temp = 288.9203 -PotEng = -3921.1574 E_bond = 0.5085 E_angle = 1.6807 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4191 -E_coul = 27074.4517 E_long = -31740.2173 Press = 558.1540 -Volume = 10810.2556 +---------------- Step 1000000 ----- CPU = 10523.2612 (sec) ---------------- +TotEng = -3324.3519 KinEng = 659.7629 Temp = 305.7138 +PotEng = -3984.1147 E_bond = 0.2577 E_angle = 1.0191 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.5196 +E_coul = 27036.1246 E_long = -31789.0357 Press = 58.2207 +Volume = 11081.9918 +---------------- Step 1005000 ----- CPU = 10575.7442 (sec) ---------------- +TotEng = -3331.6220 KinEng = 646.7706 Temp = 299.6936 +PotEng = -3978.3926 E_bond = 0.2493 E_angle = 0.5906 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.6627 +E_coul = 27073.6688 E_long = -31788.5640 Press = -363.6099 +Volume = 10927.4670 +---------------- Step 1010000 ----- CPU = 10627.4542 (sec) ---------------- +TotEng = -3262.2585 KinEng = 644.7089 Temp = 298.7382 +PotEng = -3906.9674 E_bond = 0.2184 E_angle = 0.6500 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.0194 +E_coul = 27197.3470 E_long = -31788.2024 Press = -1155.3415 +Volume = 11145.2110 +---------------- Step 1015000 ----- CPU = 10679.9984 (sec) ---------------- +TotEng = -3251.7454 KinEng = 638.9184 Temp = 296.0551 +PotEng = -3890.6638 E_bond = 0.1191 E_angle = 0.4295 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1514 +E_coul = 27150.5061 E_long = -31785.8700 Press = 206.5148 +Volume = 11191.6245 +---------------- Step 1020000 ----- CPU = 10730.7583 (sec) ---------------- +TotEng = -3281.0629 KinEng = 642.8048 Temp = 297.8559 +PotEng = -3923.8677 E_bond = 0.2097 E_angle = 0.7481 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.6892 +E_coul = 27152.9464 E_long = -31787.4613 Press = -241.7638 +Volume = 10999.3540 +---------------- Step 1025000 ----- CPU = 10784.4928 (sec) ---------------- +TotEng = -3293.8353 KinEng = 667.8071 Temp = 309.4412 +PotEng = -3961.6424 E_bond = 0.1209 E_angle = 0.4754 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6936 +E_coul = 27111.4417 E_long = -31788.3739 Press = -613.1588 +Volume = 11101.0779 +---------------- Step 1030000 ----- CPU = 10840.8561 (sec) ---------------- +TotEng = -3256.6842 KinEng = 652.5039 Temp = 302.3502 +PotEng = -3909.1880 E_bond = 0.3967 E_angle = 0.5788 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9010 +E_coul = 27130.3642 E_long = -31780.4287 Press = 392.0422 +Volume = 10894.0913 +---------------- Step 1035000 ----- CPU = 10895.8706 (sec) ---------------- +TotEng = -3303.8793 KinEng = 674.5432 Temp = 312.5625 +PotEng = -3978.4225 E_bond = 0.2042 E_angle = 0.7450 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.0328 +E_coul = 27026.4595 E_long = -31788.8640 Press = 364.1375 +Volume = 11163.0306 +---------------- Step 1040000 ----- CPU = 10950.7841 (sec) ---------------- +TotEng = -3319.4198 KinEng = 644.8406 Temp = 298.7992 +PotEng = -3964.2604 E_bond = 0.1606 E_angle = 0.7079 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.8506 +E_coul = 27096.6021 E_long = -31787.5816 Press = -872.6897 +Volume = 11163.8598 +---------------- Step 1045000 ----- CPU = 11006.6700 (sec) ---------------- +TotEng = -3283.3595 KinEng = 661.1955 Temp = 306.3776 +PotEng = -3944.5550 E_bond = 0.4351 E_angle = 0.8025 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4328 +E_coul = 27082.9635 E_long = -31788.1889 Press = 560.3043 +Volume = 10764.1098 +---------------- Step 1050000 ----- CPU = 11062.0416 (sec) ---------------- +TotEng = -3246.6389 KinEng = 667.5454 Temp = 309.3200 +PotEng = -3914.1843 E_bond = 0.2121 E_angle = 0.7732 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4261 +E_coul = 27165.0186 E_long = -31786.6143 Press = -281.1456 +Volume = 11085.7939 +---------------- Step 1055000 ----- CPU = 11117.4985 (sec) ---------------- +TotEng = -3268.8409 KinEng = 647.4990 Temp = 300.0311 +PotEng = -3916.3398 E_bond = 0.3605 E_angle = 1.3676 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3448 +E_coul = 27128.8085 E_long = -31787.2213 Press = -131.7211 +Volume = 11083.6299 +---------------- Step 1060000 ----- CPU = 11172.7755 (sec) ---------------- +TotEng = -3300.7326 KinEng = 652.8138 Temp = 302.4938 +PotEng = -3953.5464 E_bond = 0.0415 E_angle = 0.4813 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 813.8723 +E_coul = 27021.5720 E_long = -31789.5135 Press = 1773.8091 +Volume = 10698.7879 +---------------- Step 1065000 ----- CPU = 11227.7519 (sec) ---------------- +TotEng = -3253.4009 KinEng = 633.3417 Temp = 293.4710 +PotEng = -3886.7427 E_bond = 0.1971 E_angle = 1.0702 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.8093 +E_coul = 27142.1068 E_long = -31784.9261 Press = 446.1194 +Volume = 11099.2808 +---------------- Step 1070000 ----- CPU = 11282.6522 (sec) ---------------- +TotEng = -3279.2949 KinEng = 665.9091 Temp = 308.5617 +PotEng = -3945.2040 E_bond = 0.3048 E_angle = 0.4309 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.2854 +E_coul = 27122.9062 E_long = -31787.1313 Press = -554.1350 +Volume = 10991.0092 +---------------- Step 1075000 ----- CPU = 11337.1254 (sec) ---------------- +TotEng = -3268.2498 KinEng = 680.3346 Temp = 315.2461 +PotEng = -3948.5843 E_bond = 0.2156 E_angle = 0.9264 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1369 +E_coul = 27083.0324 E_long = -31788.8956 Press = 205.7084 +Volume = 11111.1090 +---------------- Step 1080000 ----- CPU = 11390.0160 (sec) ---------------- +TotEng = -3273.8415 KinEng = 673.6637 Temp = 312.1550 +PotEng = -3947.5053 E_bond = 0.6148 E_angle = 0.2811 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.1057 +E_coul = 27173.6857 E_long = -31787.1926 Press = -1747.3880 +Volume = 11112.5924 +---------------- Step 1085000 ----- CPU = 11445.1400 (sec) ---------------- +TotEng = -3348.6380 KinEng = 607.0541 Temp = 281.2901 +PotEng = -3955.6921 E_bond = 0.1432 E_angle = 0.5421 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.0782 +E_coul = 27089.1994 E_long = -31785.6551 Press = -22.1023 +Volume = 10903.1932 +---------------- Step 1090000 ----- CPU = 11499.7451 (sec) ---------------- +TotEng = -3308.5953 KinEng = 633.1751 Temp = 293.3938 +PotEng = -3941.7705 E_bond = 0.6257 E_angle = 0.7898 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.0298 +E_coul = 27072.9422 E_long = -31786.1580 Press = 928.7199 +Volume = 10750.0841 +---------------- Step 1095000 ----- CPU = 11553.5114 (sec) ---------------- +TotEng = -3248.0031 KinEng = 681.4997 Temp = 315.7860 +PotEng = -3929.5028 E_bond = 0.5458 E_angle = 0.4723 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0989 +E_coul = 27130.0719 E_long = -31787.6918 Press = -511.4830 +Volume = 11348.6983 adapt lambda = 0.55 q1 = -0.132 q2 = 0.033 ----------------- Step 1100000 ----- CPU = 5995.3082 (sec) ---------------- -TotEng = -3355.3562 KinEng = 645.5019 Temp = 299.1057 -PotEng = -4000.8580 E_bond = 0.1698 E_angle = 2.4500 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.9808 -E_coul = 26974.3007 E_long = -31739.7593 Press = -109.5388 -Volume = 11042.7570 ----------------- Step 1105000 ----- CPU = 6020.1081 (sec) ---------------- -TotEng = -3262.4145 KinEng = 645.3295 Temp = 299.0258 -PotEng = -3907.7440 E_bond = 0.5359 E_angle = 1.3724 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.6884 -E_coul = 27125.8179 E_long = -31738.1586 Press = -883.3875 -Volume = 11258.5015 ----------------- Step 1110000 ----- CPU = 6045.4347 (sec) ---------------- -TotEng = -3302.9750 KinEng = 648.5689 Temp = 300.5268 -PotEng = -3951.5439 E_bond = 0.8309 E_angle = 1.3370 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8344 -E_coul = 27022.5230 E_long = -31739.0693 Press = 289.7278 -Volume = 11136.8494 ----------------- Step 1115000 ----- CPU = 6071.0658 (sec) ---------------- -TotEng = -3323.3904 KinEng = 614.4193 Temp = 284.7030 -PotEng = -3937.8098 E_bond = 0.1780 E_angle = 1.4057 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.0862 -E_coul = 27017.7256 E_long = -31740.2052 Press = 584.8691 -Volume = 10981.9968 ----------------- Step 1120000 ----- CPU = 6096.6461 (sec) ---------------- -TotEng = -3291.2761 KinEng = 618.9428 Temp = 286.7990 -PotEng = -3910.2188 E_bond = 0.1754 E_angle = 1.6738 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.7109 -E_coul = 27114.2288 E_long = -31740.0077 Press = -479.1337 -Volume = 10996.7324 ----------------- Step 1125000 ----- CPU = 6124.1712 (sec) ---------------- -TotEng = -3297.9798 KinEng = 663.9065 Temp = 307.6338 -PotEng = -3961.8863 E_bond = 0.3787 E_angle = 1.7815 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.9881 -E_coul = 27048.2562 E_long = -31740.2908 Press = 29.2145 -Volume = 10771.5306 ----------------- Step 1130000 ----- CPU = 6151.6567 (sec) ---------------- -TotEng = -3268.7290 KinEng = 676.8439 Temp = 313.6286 -PotEng = -3945.5729 E_bond = 0.1888 E_angle = 2.1936 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.8594 -E_coul = 27033.9263 E_long = -31739.7410 Press = 628.5524 -Volume = 10901.6875 ----------------- Step 1135000 ----- CPU = 6178.9897 (sec) ---------------- -TotEng = -3278.6233 KinEng = 644.8018 Temp = 298.7813 -PotEng = -3923.4251 E_bond = 0.1835 E_angle = 0.6428 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1133 -E_coul = 27102.0400 E_long = -31742.4046 Press = -43.4820 -Volume = 10920.8013 ----------------- Step 1140000 ----- CPU = 6206.8609 (sec) ---------------- -TotEng = -3255.9464 KinEng = 675.5738 Temp = 313.0401 -PotEng = -3931.5202 E_bond = 0.6534 E_angle = 1.0380 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4261 -E_coul = 27102.3728 E_long = -31739.0104 Press = -853.7495 -Volume = 11334.3397 ----------------- Step 1145000 ----- CPU = 6234.0785 (sec) ---------------- -TotEng = -3333.4441 KinEng = 655.8162 Temp = 303.8850 -PotEng = -3989.2603 E_bond = 0.3946 E_angle = 1.3952 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5725 -E_coul = 26976.8198 E_long = -31742.4423 Press = 299.5127 -Volume = 11030.5154 ----------------- Step 1150000 ----- CPU = 6260.9185 (sec) ---------------- -TotEng = -3266.7227 KinEng = 671.3487 Temp = 311.0823 -PotEng = -3938.0713 E_bond = 0.0089 E_angle = 1.7548 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.2962 -E_coul = 27046.1581 E_long = -31741.2893 Press = 350.4820 -Volume = 11004.8704 ----------------- Step 1155000 ----- CPU = 6288.2070 (sec) ---------------- -TotEng = -3349.0587 KinEng = 640.8130 Temp = 296.9330 -PotEng = -3989.8717 E_bond = 0.2771 E_angle = 0.3724 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0207 -E_coul = 27018.5002 E_long = -31739.0422 Press = -490.3503 -Volume = 10990.6739 ----------------- Step 1160000 ----- CPU = 6315.5468 (sec) ---------------- -TotEng = -3292.4634 KinEng = 665.8045 Temp = 308.5133 -PotEng = -3958.2679 E_bond = 0.7057 E_angle = 1.0128 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2367 -E_coul = 27041.4203 E_long = -31740.6435 Press = 147.7936 -Volume = 10889.1991 ----------------- Step 1165000 ----- CPU = 6343.1233 (sec) ---------------- -TotEng = -3264.6487 KinEng = 661.5842 Temp = 306.5577 -PotEng = -3926.2329 E_bond = 0.0696 E_angle = 0.9280 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.5204 -E_coul = 27081.8202 E_long = -31741.5711 Press = 213.3478 -Volume = 10912.5921 ----------------- Step 1170000 ----- CPU = 6370.4315 (sec) ---------------- -TotEng = -3271.1103 KinEng = 647.0333 Temp = 299.8153 -PotEng = -3918.1436 E_bond = 0.3726 E_angle = 0.3383 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.4046 -E_coul = 27142.1745 E_long = -31742.4336 Press = -732.2940 -Volume = 10961.8772 ----------------- Step 1175000 ----- CPU = 6397.0964 (sec) ---------------- -TotEng = -3276.8463 KinEng = 679.2931 Temp = 314.7635 -PotEng = -3956.1394 E_bond = 0.2694 E_angle = 0.4922 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5563 -E_coul = 27084.9777 E_long = -31743.4350 Press = -837.9587 -Volume = 11114.8374 ----------------- Step 1180000 ----- CPU = 6423.7454 (sec) ---------------- -TotEng = -3283.0027 KinEng = 641.0166 Temp = 297.0273 -PotEng = -3924.0193 E_bond = 0.0155 E_angle = 1.6496 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.6535 -E_coul = 27110.0369 E_long = -31738.3748 Press = -749.1566 -Volume = 11230.4745 ----------------- Step 1185000 ----- CPU = 6450.4104 (sec) ---------------- -TotEng = -3258.6016 KinEng = 689.6511 Temp = 319.5630 -PotEng = -3948.2527 E_bond = 0.2917 E_angle = 0.5093 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.4661 -E_coul = 27025.6266 E_long = -31743.1464 Press = 443.1918 -Volume = 10992.3074 ----------------- Step 1190000 ----- CPU = 6477.0307 (sec) ---------------- -TotEng = -3329.5598 KinEng = 649.3858 Temp = 300.9054 -PotEng = -3978.9456 E_bond = 0.2473 E_angle = 2.5279 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8340 -E_coul = 27009.1738 E_long = -31739.7286 Press = -359.5583 -Volume = 11242.5436 ----------------- Step 1195000 ----- CPU = 6504.1603 (sec) ---------------- -TotEng = -3291.8085 KinEng = 689.0308 Temp = 319.2756 -PotEng = -3980.8393 E_bond = 0.1927 E_angle = 2.1268 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.3796 -E_coul = 26957.9750 E_long = -31740.5133 Press = 912.1444 -Volume = 10980.7288 +---------------- Step 1100000 ----- CPU = 11607.5921 (sec) ---------------- +TotEng = -3329.5131 KinEng = 646.2058 Temp = 299.4318 +PotEng = -3975.7190 E_bond = 0.3751 E_angle = 0.6949 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6861 +E_coul = 27049.1892 E_long = -31789.6643 Press = 431.0857 +Volume = 11009.1640 +---------------- Step 1105000 ----- CPU = 11658.1586 (sec) ---------------- +TotEng = -3297.2093 KinEng = 665.6420 Temp = 308.4380 +PotEng = -3962.8513 E_bond = 0.2323 E_angle = 0.6521 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.8462 +E_coul = 27026.3313 E_long = -31789.9132 Press = 1005.8304 +Volume = 10978.4645 +---------------- Step 1110000 ----- CPU = 11709.6561 (sec) ---------------- +TotEng = -3326.0860 KinEng = 611.9554 Temp = 283.5613 +PotEng = -3938.0414 E_bond = 0.2102 E_angle = 0.5825 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.0139 +E_coul = 27160.0085 E_long = -31788.8565 Press = -881.8958 +Volume = 11036.3298 +---------------- Step 1115000 ----- CPU = 11760.6619 (sec) ---------------- +TotEng = -3302.4745 KinEng = 652.9833 Temp = 302.5723 +PotEng = -3955.4579 E_bond = 0.2402 E_angle = 0.4046 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3093 +E_coul = 27125.3267 E_long = -31790.7386 Press = -342.8144 +Volume = 10817.4745 +---------------- Step 1120000 ----- CPU = 11812.7009 (sec) ---------------- +TotEng = -3302.3393 KinEng = 626.4723 Temp = 290.2879 +PotEng = -3928.8116 E_bond = 0.3098 E_angle = 1.1179 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7125 +E_coul = 27097.3559 E_long = -31789.3076 Press = 706.4928 +Volume = 10980.1006 +---------------- Step 1125000 ----- CPU = 11868.4777 (sec) ---------------- +TotEng = -3261.6834 KinEng = 655.2455 Temp = 303.6206 +PotEng = -3916.9289 E_bond = 0.2116 E_angle = 0.4098 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.4332 +E_coul = 27178.3408 E_long = -31790.3243 Press = -506.5394 +Volume = 10969.1701 +---------------- Step 1130000 ----- CPU = 11924.5621 (sec) ---------------- +TotEng = -3333.3160 KinEng = 657.4198 Temp = 304.6281 +PotEng = -3990.7359 E_bond = 0.0915 E_angle = 0.7908 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.7088 +E_coul = 27007.8900 E_long = -31790.2170 Press = 818.1774 +Volume = 10804.3491 +---------------- Step 1135000 ----- CPU = 11981.0441 (sec) ---------------- +TotEng = -3293.4935 KinEng = 652.5754 Temp = 302.3833 +PotEng = -3946.0689 E_bond = 0.3279 E_angle = 0.6116 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.9565 +E_coul = 27066.7005 E_long = -31789.6654 Press = 705.7305 +Volume = 10963.1301 +---------------- Step 1140000 ----- CPU = 12036.2023 (sec) ---------------- +TotEng = -3253.5527 KinEng = 652.6359 Temp = 302.4114 +PotEng = -3906.1886 E_bond = 0.1476 E_angle = 1.3427 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.7352 +E_coul = 27153.7500 E_long = -31788.1639 Press = -64.6280 +Volume = 11139.0065 +---------------- Step 1145000 ----- CPU = 12091.3929 (sec) ---------------- +TotEng = -3244.2093 KinEng = 658.7013 Temp = 305.2219 +PotEng = -3902.9106 E_bond = 0.1922 E_angle = 0.8045 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.4129 +E_coul = 27174.7837 E_long = -31786.1039 Press = -342.7441 +Volume = 11080.9719 +---------------- Step 1150000 ----- CPU = 12146.0755 (sec) ---------------- +TotEng = -3243.6468 KinEng = 676.0547 Temp = 313.2629 +PotEng = -3919.7016 E_bond = 0.1163 E_angle = 0.5388 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.6728 +E_coul = 27145.3044 E_long = -31789.3339 Press = -47.5461 +Volume = 10958.4529 +---------------- Step 1155000 ----- CPU = 12201.5242 (sec) ---------------- +TotEng = -3237.9549 KinEng = 627.2573 Temp = 290.6517 +PotEng = -3865.2121 E_bond = 0.1438 E_angle = 0.3854 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7610 +E_coul = 27174.9417 E_long = -31786.4440 Press = 724.7162 +Volume = 11150.0025 +---------------- Step 1160000 ----- CPU = 12257.7905 (sec) ---------------- +TotEng = -3341.9519 KinEng = 619.1761 Temp = 286.9071 +PotEng = -3961.1279 E_bond = 0.0734 E_angle = 0.6701 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7265 +E_coul = 27078.6087 E_long = -31789.2067 Press = 118.0856 +Volume = 10887.5753 +---------------- Step 1165000 ----- CPU = 12313.1586 (sec) ---------------- +TotEng = -3351.6910 KinEng = 644.5478 Temp = 298.6636 +PotEng = -3996.2388 E_bond = 0.1927 E_angle = 0.5259 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.4988 +E_coul = 27045.6177 E_long = -31788.0738 Press = -270.8636 +Volume = 10868.0962 +---------------- Step 1170000 ----- CPU = 12368.3249 (sec) ---------------- +TotEng = -3308.3621 KinEng = 647.4077 Temp = 299.9888 +PotEng = -3955.7698 E_bond = 0.2955 E_angle = 0.7559 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.6785 +E_coul = 27044.8008 E_long = -31785.3005 Press = 583.9736 +Volume = 10900.5697 +---------------- Step 1175000 ----- CPU = 12423.0812 (sec) ---------------- +TotEng = -3292.6550 KinEng = 641.9136 Temp = 297.4430 +PotEng = -3934.5686 E_bond = 0.1344 E_angle = 0.4073 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3331 +E_coul = 27143.2428 E_long = -31787.6861 Press = -419.5186 +Volume = 10950.0360 +---------------- Step 1180000 ----- CPU = 12478.3217 (sec) ---------------- +TotEng = -3221.6591 KinEng = 663.2007 Temp = 307.3068 +PotEng = -3884.8598 E_bond = 0.2586 E_angle = 0.8606 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.1240 +E_coul = 27193.8069 E_long = -31788.9100 Press = -406.0614 +Volume = 11184.2677 +---------------- Step 1185000 ----- CPU = 12534.2530 (sec) ---------------- +TotEng = -3296.6864 KinEng = 647.5696 Temp = 300.0638 +PotEng = -3944.2559 E_bond = 0.1774 E_angle = 0.5596 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9442 +E_coul = 27127.8147 E_long = -31785.7518 Press = -640.1528 +Volume = 11031.7913 +---------------- Step 1190000 ----- CPU = 12590.3403 (sec) ---------------- +TotEng = -3337.3375 KinEng = 646.0389 Temp = 299.3545 +PotEng = -3983.3765 E_bond = 0.1028 E_angle = 0.8640 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.0781 +E_coul = 27039.4507 E_long = -31789.8721 Press = 264.1346 +Volume = 10912.9197 +---------------- Step 1195000 ----- CPU = 12645.2585 (sec) ---------------- +TotEng = -3326.2564 KinEng = 678.0113 Temp = 314.1695 +PotEng = -4004.2677 E_bond = 0.2149 E_angle = 0.3335 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1338 +E_coul = 27027.3984 E_long = -31790.3484 Press = -88.3262 +Volume = 10973.8283 adapt lambda = 0.6 q1 = -0.144 q2 = 0.036 ----------------- Step 1200000 ----- CPU = 6532.1322 (sec) ---------------- -TotEng = -3340.0813 KinEng = 651.1782 Temp = 301.7359 -PotEng = -3991.2595 E_bond = 0.0610 E_angle = 0.8759 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.8447 -E_coul = 26946.0749 E_long = -31741.1159 Press = 669.6526 -Volume = 11097.8786 ----------------- Step 1205000 ----- CPU = 6557.6493 (sec) ---------------- -TotEng = -3332.4495 KinEng = 651.0410 Temp = 301.6723 -PotEng = -3983.4905 E_bond = 0.4455 E_angle = 1.1936 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.4299 -E_coul = 26993.6187 E_long = -31742.1781 Press = -82.3029 -Volume = 10933.4293 ----------------- Step 1210000 ----- CPU = 6582.8397 (sec) ---------------- -TotEng = -3366.7074 KinEng = 627.9388 Temp = 290.9675 -PotEng = -3994.6463 E_bond = 0.4592 E_angle = 1.3608 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5754 -E_coul = 26986.8920 E_long = -31743.9336 Press = 319.8718 -Volume = 10872.3084 ----------------- Step 1215000 ----- CPU = 6608.1520 (sec) ---------------- -TotEng = -3348.5612 KinEng = 630.6632 Temp = 292.2299 -PotEng = -3979.2245 E_bond = 0.0912 E_angle = 0.9799 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4426 -E_coul = 27031.9707 E_long = -31743.7090 Press = -901.7494 -Volume = 11192.4103 ----------------- Step 1220000 ----- CPU = 6633.4809 (sec) ---------------- -TotEng = -3326.4476 KinEng = 642.4740 Temp = 297.7026 -PotEng = -3968.9216 E_bond = 0.6497 E_angle = 1.2762 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.1579 -E_coul = 27040.8864 E_long = -31741.8918 Press = -414.1583 -Volume = 11011.7590 ----------------- Step 1225000 ----- CPU = 6660.3728 (sec) ---------------- -TotEng = -3313.4410 KinEng = 637.1978 Temp = 295.2578 -PotEng = -3950.6389 E_bond = 0.1380 E_angle = 1.6805 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1282 -E_coul = 27048.9013 E_long = -31740.4869 Press = -640.1059 -Volume = 11387.1322 ----------------- Step 1230000 ----- CPU = 6687.6387 (sec) ---------------- -TotEng = -3341.9089 KinEng = 646.1536 Temp = 299.4077 -PotEng = -3988.0625 E_bond = 0.1589 E_angle = 1.4546 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.3037 -E_coul = 26984.5350 E_long = -31742.5146 Press = 158.0704 -Volume = 11083.8826 ----------------- Step 1235000 ----- CPU = 6715.0726 (sec) ---------------- -TotEng = -3320.9957 KinEng = 658.7408 Temp = 305.2402 -PotEng = -3979.7365 E_bond = 0.2131 E_angle = 1.0962 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1157 -E_coul = 26987.1061 E_long = -31739.2675 Press = 251.7259 -Volume = 11075.6234 ----------------- Step 1240000 ----- CPU = 6742.0648 (sec) ---------------- -TotEng = -3272.6823 KinEng = 648.9115 Temp = 300.6856 -PotEng = -3921.5938 E_bond = 0.1256 E_angle = 1.3533 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1112 -E_coul = 27083.9984 E_long = -31741.1823 Press = 23.2190 -Volume = 11080.3345 ----------------- Step 1245000 ----- CPU = 6769.3455 (sec) ---------------- -TotEng = -3325.8414 KinEng = 616.3810 Temp = 285.6120 -PotEng = -3942.2224 E_bond = 0.1924 E_angle = 2.0046 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.6314 -E_coul = 26991.9598 E_long = -31742.0105 Press = 1459.0501 -Volume = 10851.3297 ----------------- Step 1250000 ----- CPU = 6796.8464 (sec) ---------------- -TotEng = -3270.9883 KinEng = 679.7603 Temp = 314.9800 -PotEng = -3950.7486 E_bond = 0.4275 E_angle = 0.8154 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8884 -E_coul = 27052.4303 E_long = -31740.3102 Press = -113.4267 -Volume = 11096.7711 ----------------- Step 1255000 ----- CPU = 6824.5157 (sec) ---------------- -TotEng = -3317.5900 KinEng = 646.1773 Temp = 299.4186 -PotEng = -3963.7673 E_bond = 0.2347 E_angle = 1.8932 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.0596 -E_coul = 26970.1727 E_long = -31740.1274 Press = 597.8603 -Volume = 11215.0282 ----------------- Step 1260000 ----- CPU = 6851.6446 (sec) ---------------- -TotEng = -3328.3876 KinEng = 639.6225 Temp = 296.3813 -PotEng = -3968.0101 E_bond = 0.4655 E_angle = 2.0773 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.0611 -E_coul = 27016.3441 E_long = -31738.9580 Press = 317.0501 -Volume = 10974.9001 ----------------- Step 1265000 ----- CPU = 6878.4535 (sec) ---------------- -TotEng = -3229.3986 KinEng = 673.1428 Temp = 311.9136 -PotEng = -3902.5414 E_bond = 0.5949 E_angle = 1.0042 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2829 -E_coul = 27073.9794 E_long = -31741.4029 Press = 661.4470 -Volume = 10975.1707 ----------------- Step 1270000 ----- CPU = 6906.1090 (sec) ---------------- -TotEng = -3356.8835 KinEng = 642.7307 Temp = 297.8216 -PotEng = -3999.6141 E_bond = 0.2573 E_angle = 2.3329 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.3600 -E_coul = 27004.8076 E_long = -31745.3720 Press = -168.2214 -Volume = 10813.7198 ----------------- Step 1275000 ----- CPU = 6933.3259 (sec) ---------------- -TotEng = -3281.3893 KinEng = 639.3542 Temp = 296.2570 -PotEng = -3920.7436 E_bond = 0.2269 E_angle = 2.5395 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4750 -E_coul = 27104.6352 E_long = -31740.6202 Press = -533.3218 -Volume = 10989.6413 ----------------- Step 1280000 ----- CPU = 6961.0532 (sec) ---------------- -TotEng = -3334.2023 KinEng = 646.3559 Temp = 299.5014 -PotEng = -3980.5582 E_bond = 0.3829 E_angle = 1.8949 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0273 -E_coul = 27014.3144 E_long = -31742.1777 Press = -150.8644 -Volume = 10953.2265 ----------------- Step 1285000 ----- CPU = 6988.4812 (sec) ---------------- -TotEng = -3291.0439 KinEng = 682.5176 Temp = 316.2576 -PotEng = -3973.5615 E_bond = 0.5953 E_angle = 1.4313 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4588 -E_coul = 26982.4908 E_long = -31740.5377 Press = 539.4951 -Volume = 11085.1183 ----------------- Step 1290000 ----- CPU = 7015.2535 (sec) ---------------- -TotEng = -3251.8250 KinEng = 675.2891 Temp = 312.9081 -PotEng = -3927.1141 E_bond = 0.7790 E_angle = 1.2937 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.5115 -E_coul = 27064.0975 E_long = -31740.7958 Press = 296.1572 -Volume = 11114.1048 ----------------- Step 1295000 ----- CPU = 7042.4952 (sec) ---------------- -TotEng = -3353.9002 KinEng = 642.3720 Temp = 297.6554 -PotEng = -3996.2721 E_bond = 0.8201 E_angle = 0.7600 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.9011 -E_coul = 26985.0693 E_long = -31742.8226 Press = -155.4115 -Volume = 10922.5982 +---------------- Step 1200000 ----- CPU = 12700.0811 (sec) ---------------- +TotEng = -3256.6252 KinEng = 660.6439 Temp = 306.1220 +PotEng = -3917.2691 E_bond = 0.0970 E_angle = 1.1689 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.7540 +E_coul = 27150.5435 E_long = -31788.8324 Press = -462.5482 +Volume = 11059.5417 +---------------- Step 1205000 ----- CPU = 12751.4648 (sec) ---------------- +TotEng = -3396.3556 KinEng = 638.6959 Temp = 295.9520 +PotEng = -4035.0515 E_bond = 0.6105 E_angle = 0.5084 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.4634 +E_coul = 26951.8479 E_long = -31789.4817 Press = 297.5952 +Volume = 11073.2029 +---------------- Step 1210000 ----- CPU = 12801.1883 (sec) ---------------- +TotEng = -3370.5999 KinEng = 652.8833 Temp = 302.5260 +PotEng = -4023.4832 E_bond = 0.1685 E_angle = 0.4505 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.9455 +E_coul = 26970.8571 E_long = -31786.9048 Press = 140.0345 +Volume = 11134.6889 +---------------- Step 1215000 ----- CPU = 12850.9894 (sec) ---------------- +TotEng = -3309.3005 KinEng = 665.7930 Temp = 308.5080 +PotEng = -3975.0935 E_bond = 0.4426 E_angle = 0.3806 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.9694 +E_coul = 27016.8108 E_long = -31789.6970 Press = 709.4857 +Volume = 11052.8413 +---------------- Step 1220000 ----- CPU = 12901.2485 (sec) ---------------- +TotEng = -3331.2928 KinEng = 653.8265 Temp = 302.9630 +PotEng = -3985.1193 E_bond = 0.4527 E_angle = 0.9881 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8182 +E_coul = 27045.9015 E_long = -31791.2797 Press = 360.3237 +Volume = 10750.8134 +---------------- Step 1225000 ----- CPU = 12955.4980 (sec) ---------------- +TotEng = -3328.3044 KinEng = 620.5341 Temp = 287.5364 +PotEng = -3948.8385 E_bond = 0.1911 E_angle = 0.9412 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.1004 +E_coul = 27137.9770 E_long = -31785.0482 Press = -1075.7843 +Volume = 11027.3717 +---------------- Step 1230000 ----- CPU = 13010.5241 (sec) ---------------- +TotEng = -3259.9840 KinEng = 687.7731 Temp = 318.6928 +PotEng = -3947.7571 E_bond = 0.0435 E_angle = 1.1206 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8022 +E_coul = 27098.3715 E_long = -31792.0949 Press = 50.8605 +Volume = 10901.4498 +---------------- Step 1235000 ----- CPU = 13065.3143 (sec) ---------------- +TotEng = -3309.7491 KinEng = 663.1644 Temp = 307.2900 +PotEng = -3972.9135 E_bond = 0.3593 E_angle = 1.8749 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.8260 +E_coul = 27018.1973 E_long = -31790.1710 Press = 1161.0087 +Volume = 10922.7462 +---------------- Step 1240000 ----- CPU = 13120.3384 (sec) ---------------- +TotEng = -3378.3575 KinEng = 632.5971 Temp = 293.1260 +PotEng = -4010.9546 E_bond = 0.0363 E_angle = 1.9845 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4477 +E_coul = 27051.5652 E_long = -31790.9884 Press = -964.4172 +Volume = 11007.4046 +---------------- Step 1245000 ----- CPU = 13175.5763 (sec) ---------------- +TotEng = -3267.7668 KinEng = 640.9079 Temp = 296.9770 +PotEng = -3908.6746 E_bond = 0.0966 E_angle = 0.9336 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.2038 +E_coul = 27161.2787 E_long = -31786.1874 Press = -78.6407 +Volume = 10989.8403 +---------------- Step 1250000 ----- CPU = 13231.5179 (sec) ---------------- +TotEng = -3373.5438 KinEng = 623.8125 Temp = 289.0555 +PotEng = -3997.3563 E_bond = 0.3062 E_angle = 0.3654 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 828.1671 +E_coul = 26961.2685 E_long = -31787.4635 Press = 1734.4942 +Volume = 10676.9971 +---------------- Step 1255000 ----- CPU = 13286.5427 (sec) ---------------- +TotEng = -3269.0284 KinEng = 643.1816 Temp = 298.0305 +PotEng = -3912.2100 E_bond = 0.4308 E_angle = 0.8184 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.7402 +E_coul = 27146.6796 E_long = -31789.8790 Press = -229.9052 +Volume = 11130.0273 +---------------- Step 1260000 ----- CPU = 13340.1265 (sec) ---------------- +TotEng = -3217.4283 KinEng = 648.1402 Temp = 300.3282 +PotEng = -3865.5685 E_bond = 0.0796 E_angle = 1.2912 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.0199 +E_coul = 27217.0086 E_long = -31784.9678 Press = -739.9252 +Volume = 11313.3959 +---------------- Step 1265000 ----- CPU = 13395.6496 (sec) ---------------- +TotEng = -3307.6798 KinEng = 651.3500 Temp = 301.8155 +PotEng = -3959.0298 E_bond = 0.2674 E_angle = 0.5920 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9765 +E_coul = 27075.8252 E_long = -31788.6910 Press = -76.7328 +Volume = 11079.6879 +---------------- Step 1270000 ----- CPU = 13450.1991 (sec) ---------------- +TotEng = -3320.7980 KinEng = 625.0853 Temp = 289.6453 +PotEng = -3945.8833 E_bond = 0.3330 E_angle = 1.1980 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0819 +E_coul = 27098.6792 E_long = -31790.1754 Press = -478.8753 +Volume = 11342.2084 +---------------- Step 1275000 ----- CPU = 13504.8358 (sec) ---------------- +TotEng = -3350.0462 KinEng = 648.2259 Temp = 300.3679 +PotEng = -3998.2722 E_bond = 0.8755 E_angle = 0.4862 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.9045 +E_coul = 27020.1864 E_long = -31786.7246 Press = 3.6921 +Volume = 10971.6417 +---------------- Step 1280000 ----- CPU = 13558.5232 (sec) ---------------- +TotEng = -3296.2481 KinEng = 688.2845 Temp = 318.9298 +PotEng = -3984.5325 E_bond = 0.2626 E_angle = 1.7364 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8728 +E_coul = 27073.7874 E_long = -31791.1917 Press = -92.5969 +Volume = 11000.8071 +---------------- Step 1285000 ----- CPU = 13612.6158 (sec) ---------------- +TotEng = -3238.4658 KinEng = 658.7887 Temp = 305.2624 +PotEng = -3897.2546 E_bond = 0.7083 E_angle = 1.8761 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6622 +E_coul = 27142.4810 E_long = -31787.9822 Press = 327.0789 +Volume = 11096.7753 +---------------- Step 1290000 ----- CPU = 13666.4811 (sec) ---------------- +TotEng = -3265.1976 KinEng = 676.8353 Temp = 313.6246 +PotEng = -3942.0328 E_bond = 1.0306 E_angle = 0.7597 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6843 +E_coul = 27120.9468 E_long = -31789.4542 Press = -599.0186 +Volume = 11161.8387 +---------------- Step 1295000 ----- CPU = 13722.1053 (sec) ---------------- +TotEng = -3269.2855 KinEng = 641.5182 Temp = 297.2597 +PotEng = -3910.8037 E_bond = 0.0656 E_angle = 2.1198 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.1584 +E_coul = 27185.9686 E_long = -31787.1160 Press = -959.3825 +Volume = 11211.9888 adapt lambda = 0.65 q1 = -0.156 q2 = 0.039 ----------------- Step 1300000 ----- CPU = 7069.5776 (sec) ---------------- -TotEng = -3321.4253 KinEng = 616.1819 Temp = 285.5197 -PotEng = -3937.6072 E_bond = 0.7222 E_angle = 0.9021 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5425 -E_coul = 27048.5340 E_long = -31741.3080 Press = 97.0778 -Volume = 11066.1574 ----------------- Step 1305000 ----- CPU = 7095.4811 (sec) ---------------- -TotEng = -3274.6335 KinEng = 668.3755 Temp = 309.7046 -PotEng = -3943.0090 E_bond = 0.4478 E_angle = 0.4106 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9049 -E_coul = 27053.2858 E_long = -31740.0580 Press = -203.3015 -Volume = 11140.2237 ----------------- Step 1310000 ----- CPU = 7121.3702 (sec) ---------------- -TotEng = -3370.2664 KinEng = 628.2346 Temp = 291.1045 -PotEng = -3998.5010 E_bond = 0.5991 E_angle = 2.0384 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.0634 -E_coul = 26963.9064 E_long = -31744.1083 Press = 227.3852 -Volume = 10996.5411 ----------------- Step 1315000 ----- CPU = 7147.0561 (sec) ---------------- -TotEng = -3264.9503 KinEng = 684.6398 Temp = 317.2410 -PotEng = -3949.5901 E_bond = 0.5734 E_angle = 0.5974 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5418 -E_coul = 27047.0065 E_long = -31740.3091 Press = -53.8572 -Volume = 11116.2122 ----------------- Step 1320000 ----- CPU = 7173.1664 (sec) ---------------- -TotEng = -3325.3337 KinEng = 636.7933 Temp = 295.0704 -PotEng = -3962.1270 E_bond = 0.2803 E_angle = 2.0851 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.8307 -E_coul = 27025.5524 E_long = -31741.8756 Press = -195.2843 -Volume = 11173.1478 ----------------- Step 1325000 ----- CPU = 7200.6221 (sec) ---------------- -TotEng = -3300.4001 KinEng = 639.7867 Temp = 296.4574 -PotEng = -3940.1868 E_bond = 0.2963 E_angle = 1.8925 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5225 -E_coul = 27082.1558 E_long = -31742.0539 Press = 50.2610 -Volume = 10786.1861 ----------------- Step 1330000 ----- CPU = 7228.1513 (sec) ---------------- -TotEng = -3384.0093 KinEng = 621.2372 Temp = 287.8622 -PotEng = -4005.2465 E_bond = 0.8196 E_angle = 1.5734 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.0943 -E_coul = 27042.6773 E_long = -31742.4111 Press = -1875.4813 -Volume = 11274.2162 ----------------- Step 1335000 ----- CPU = 7255.2839 (sec) ---------------- -TotEng = -3379.5408 KinEng = 620.2135 Temp = 287.3878 -PotEng = -3999.7543 E_bond = 0.7096 E_angle = 1.2435 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8161 -E_coul = 26991.7451 E_long = -31742.2687 Press = -385.1466 -Volume = 11005.2815 ----------------- Step 1340000 ----- CPU = 7282.7850 (sec) ---------------- -TotEng = -3342.6837 KinEng = 615.6947 Temp = 285.2940 -PotEng = -3958.3785 E_bond = 1.3046 E_angle = 0.2929 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.7517 -E_coul = 27103.2124 E_long = -31740.9400 Press = -1508.7013 -Volume = 11084.7566 ----------------- Step 1345000 ----- CPU = 7310.2420 (sec) ---------------- -TotEng = -3254.9318 KinEng = 641.8017 Temp = 297.3911 -PotEng = -3896.7335 E_bond = 0.4114 E_angle = 1.3944 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.5930 -E_coul = 27113.6942 E_long = -31740.8265 Press = 85.3338 -Volume = 11105.3733 ----------------- Step 1350000 ----- CPU = 7337.9602 (sec) ---------------- -TotEng = -3353.8719 KinEng = 623.4506 Temp = 288.8878 -PotEng = -3977.3225 E_bond = 0.3949 E_angle = 2.2115 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6491 -E_coul = 26981.3783 E_long = -31738.9563 Press = 393.6827 -Volume = 10803.9330 ----------------- Step 1355000 ----- CPU = 7365.7517 (sec) ---------------- -TotEng = -3325.7905 KinEng = 644.2732 Temp = 298.5363 -PotEng = -3970.0637 E_bond = 1.1333 E_angle = 0.9280 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7748 -E_coul = 27005.6327 E_long = -31740.5324 Press = 189.4937 -Volume = 10958.5523 ----------------- Step 1360000 ----- CPU = 7393.1114 (sec) ---------------- -TotEng = -3217.7528 KinEng = 665.2754 Temp = 308.2681 -PotEng = -3883.0283 E_bond = 0.2456 E_angle = 2.5143 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.8235 -E_coul = 27074.7950 E_long = -31741.4068 Press = 1267.1332 -Volume = 11096.0444 ----------------- Step 1365000 ----- CPU = 7421.4876 (sec) ---------------- -TotEng = -3309.0672 KinEng = 657.0867 Temp = 304.4737 -PotEng = -3966.1539 E_bond = 1.0764 E_angle = 2.5280 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.1531 -E_coul = 27026.3574 E_long = -31743.2688 Press = 260.0508 -Volume = 10885.6848 ----------------- Step 1370000 ----- CPU = 7448.9055 (sec) ---------------- -TotEng = -3275.1721 KinEng = 633.6952 Temp = 293.6348 -PotEng = -3908.8673 E_bond = 0.6948 E_angle = 1.8737 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.2418 -E_coul = 27136.3623 E_long = -31741.0399 Press = -744.9744 -Volume = 11058.0309 ----------------- Step 1375000 ----- CPU = 7476.8787 (sec) ---------------- -TotEng = -3288.6133 KinEng = 674.6234 Temp = 312.5997 -PotEng = -3963.2367 E_bond = 0.3221 E_angle = 1.3543 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.2978 -E_coul = 27022.4542 E_long = -31742.6652 Press = 414.0321 -Volume = 10907.3052 ----------------- Step 1380000 ----- CPU = 7504.7890 (sec) ---------------- -TotEng = -3300.0933 KinEng = 657.6485 Temp = 304.7340 -PotEng = -3957.7418 E_bond = 1.2502 E_angle = 2.1792 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7074 -E_coul = 27019.1938 E_long = -31743.0723 Press = 496.9406 -Volume = 10814.6858 ----------------- Step 1385000 ----- CPU = 7531.7434 (sec) ---------------- -TotEng = -3319.5000 KinEng = 635.0022 Temp = 294.2404 -PotEng = -3954.5022 E_bond = 0.5196 E_angle = 1.3701 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.0025 -E_coul = 27062.0784 E_long = -31743.4728 Press = -308.8739 -Volume = 11112.3503 ----------------- Step 1390000 ----- CPU = 7559.1348 (sec) ---------------- -TotEng = -3318.3020 KinEng = 643.8400 Temp = 298.3356 -PotEng = -3962.1420 E_bond = 1.1680 E_angle = 1.1490 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.4492 -E_coul = 27054.9531 E_long = -31740.8614 Press = -473.0017 -Volume = 10942.5218 ----------------- Step 1395000 ----- CPU = 7586.5811 (sec) ---------------- -TotEng = -3239.3674 KinEng = 643.7258 Temp = 298.2827 -PotEng = -3883.0932 E_bond = 0.2258 E_angle = 1.4860 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.9650 -E_coul = 27175.4138 E_long = -31741.1838 Press = -839.8894 -Volume = 11113.0638 +---------------- Step 1300000 ----- CPU = 13776.8430 (sec) ---------------- +TotEng = -3321.6480 KinEng = 646.8657 Temp = 299.7376 +PotEng = -3968.5137 E_bond = 0.8177 E_angle = 0.8770 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3898 +E_coul = 27069.5036 E_long = -31790.1017 Press = -32.5583 +Volume = 10948.9802 +---------------- Step 1305000 ----- CPU = 13827.6685 (sec) ---------------- +TotEng = -3319.8377 KinEng = 623.0280 Temp = 288.6920 +PotEng = -3942.8658 E_bond = 0.1130 E_angle = 1.6784 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9540 +E_coul = 27105.2517 E_long = -31789.8629 Press = -91.4352 +Volume = 11036.9573 +---------------- Step 1310000 ----- CPU = 13878.0736 (sec) ---------------- +TotEng = -3281.3536 KinEng = 642.9095 Temp = 297.9044 +PotEng = -3924.2631 E_bond = 0.4002 E_angle = 1.5112 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.5152 +E_coul = 27160.5249 E_long = -31792.2146 Press = -512.8431 +Volume = 10898.9240 +---------------- Step 1315000 ----- CPU = 13928.4908 (sec) ---------------- +TotEng = -3350.3880 KinEng = 617.6906 Temp = 286.2188 +PotEng = -3968.0786 E_bond = 0.5968 E_angle = 1.1403 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.0144 +E_coul = 27034.2095 E_long = -31783.0396 Press = 353.7070 +Volume = 11136.4052 +---------------- Step 1320000 ----- CPU = 13979.0717 (sec) ---------------- +TotEng = -3313.1777 KinEng = 606.5544 Temp = 281.0586 +PotEng = -3919.7321 E_bond = 0.4877 E_angle = 0.6819 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.7117 +E_coul = 27169.9763 E_long = -31784.5898 Press = -700.0487 +Volume = 10889.7877 +---------------- Step 1325000 ----- CPU = 14035.3006 (sec) ---------------- +TotEng = -3305.3461 KinEng = 647.0726 Temp = 299.8335 +PotEng = -3952.4187 E_bond = 0.9115 E_angle = 1.9705 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.0824 +E_coul = 27062.9280 E_long = -31786.3111 Press = 574.4174 +Volume = 10764.4057 +---------------- Step 1330000 ----- CPU = 14090.4048 (sec) ---------------- +TotEng = -3327.6654 KinEng = 618.5120 Temp = 286.5994 +PotEng = -3946.1774 E_bond = 0.9704 E_angle = 1.3114 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2318 +E_coul = 27147.9869 E_long = -31786.6779 Press = -814.2627 +Volume = 10986.7334 +---------------- Step 1335000 ----- CPU = 14146.2610 (sec) ---------------- +TotEng = -3314.6029 KinEng = 658.4166 Temp = 305.0900 +PotEng = -3973.0195 E_bond = 0.7976 E_angle = 1.7159 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.4581 +E_coul = 27117.7722 E_long = -31790.7633 Press = -822.9183 +Volume = 10877.3485 +---------------- Step 1340000 ----- CPU = 14200.6436 (sec) ---------------- +TotEng = -3299.3356 KinEng = 657.7791 Temp = 304.7945 +PotEng = -3957.1147 E_bond = 1.1083 E_angle = 0.9294 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.5528 +E_coul = 27109.8847 E_long = -31790.5899 Press = -261.0319 +Volume = 10989.2763 +---------------- Step 1345000 ----- CPU = 14255.0548 (sec) ---------------- +TotEng = -3302.6584 KinEng = 632.3764 Temp = 293.0237 +PotEng = -3935.0348 E_bond = 0.4296 E_angle = 2.6252 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6121 +E_coul = 27120.8340 E_long = -31790.5357 Press = -143.5464 +Volume = 10881.6753 +---------------- Step 1350000 ----- CPU = 14311.8973 (sec) ---------------- +TotEng = -3330.7799 KinEng = 631.0968 Temp = 292.4308 +PotEng = -3961.8767 E_bond = 0.5033 E_angle = 2.3614 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.2036 +E_coul = 27107.5296 E_long = -31790.4745 Press = -797.7266 +Volume = 11175.3592 +---------------- Step 1355000 ----- CPU = 14366.9623 (sec) ---------------- +TotEng = -3305.2266 KinEng = 666.1170 Temp = 308.6581 +PotEng = -3971.3436 E_bond = 0.3713 E_angle = 1.5838 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3037 +E_coul = 27073.7658 E_long = -31787.3682 Press = -513.0996 +Volume = 11172.3515 +---------------- Step 1360000 ----- CPU = 14422.5546 (sec) ---------------- +TotEng = -3351.9109 KinEng = 626.1190 Temp = 290.1242 +PotEng = -3978.0299 E_bond = 0.4412 E_angle = 2.7623 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.8199 +E_coul = 27006.7123 E_long = -31789.7655 Press = 869.3099 +Volume = 10961.2347 +---------------- Step 1365000 ----- CPU = 14478.4114 (sec) ---------------- +TotEng = -3307.4043 KinEng = 638.2493 Temp = 295.7451 +PotEng = -3945.6537 E_bond = 0.4697 E_angle = 2.0788 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0866 +E_coul = 27109.3652 E_long = -31790.6540 Press = 80.6579 +Volume = 10893.2776 +---------------- Step 1370000 ----- CPU = 14533.2177 (sec) ---------------- +TotEng = -3294.7371 KinEng = 642.8158 Temp = 297.8610 +PotEng = -3937.5528 E_bond = 0.9157 E_angle = 2.7963 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.3182 +E_coul = 27166.1930 E_long = -31789.7760 Press = -1174.0647 +Volume = 11118.2477 +---------------- Step 1375000 ----- CPU = 14589.0514 (sec) ---------------- +TotEng = -3296.2484 KinEng = 633.8685 Temp = 293.7151 +PotEng = -3930.1168 E_bond = 0.4858 E_angle = 2.7156 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4561 +E_coul = 27107.6459 E_long = -31793.4203 Press = 228.1371 +Volume = 11018.0266 +---------------- Step 1380000 ----- CPU = 14642.8374 (sec) ---------------- +TotEng = -3298.0451 KinEng = 670.0135 Temp = 310.4636 +PotEng = -3968.0586 E_bond = 1.1503 E_angle = 2.7881 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.0256 +E_coul = 27043.4166 E_long = -31788.4392 Press = 300.7269 +Volume = 11090.4714 +---------------- Step 1385000 ----- CPU = 14697.4423 (sec) ---------------- +TotEng = -3239.1597 KinEng = 663.6200 Temp = 307.5011 +PotEng = -3902.7797 E_bond = 0.2580 E_angle = 3.4327 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4510 +E_coul = 27170.1079 E_long = -31789.0293 Press = -87.9011 +Volume = 10910.7064 +---------------- Step 1390000 ----- CPU = 14751.9482 (sec) ---------------- +TotEng = -3299.2791 KinEng = 658.1826 Temp = 304.9815 +PotEng = -3957.4617 E_bond = 0.1277 E_angle = 3.8910 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3072 +E_coul = 27064.2504 E_long = -31788.0379 Press = 244.9563 +Volume = 10960.0833 +---------------- Step 1395000 ----- CPU = 14806.9261 (sec) ---------------- +TotEng = -3222.8583 KinEng = 656.0376 Temp = 303.9876 +PotEng = -3878.8959 E_bond = 0.1238 E_angle = 3.7461 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7134 +E_coul = 27172.4780 E_long = -31789.9572 Press = 846.0042 +Volume = 10727.7675 adapt lambda = 0.7 q1 = -0.168 q2 = 0.042 ----------------- Step 1400000 ----- CPU = 7613.7431 (sec) ---------------- -TotEng = -3337.7955 KinEng = 637.1956 Temp = 295.2568 -PotEng = -3974.9912 E_bond = 0.8375 E_angle = 1.7703 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.1046 -E_coul = 26993.2408 E_long = -31740.9443 Press = 349.6955 -Volume = 10980.2158 ----------------- Step 1405000 ----- CPU = 7639.9649 (sec) ---------------- -TotEng = -3295.4581 KinEng = 641.5477 Temp = 297.2734 -PotEng = -3937.0059 E_bond = 1.0666 E_angle = 0.9415 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1260 -E_coul = 27069.7397 E_long = -31742.8797 Press = 372.2692 -Volume = 10779.2018 ----------------- Step 1410000 ----- CPU = 7666.0652 (sec) ---------------- -TotEng = -3262.0895 KinEng = 653.9556 Temp = 303.0229 -PotEng = -3916.0451 E_bond = 0.5347 E_angle = 1.5145 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.7181 -E_coul = 27094.0218 E_long = -31740.8342 Press = -258.1934 -Volume = 11108.8752 ----------------- Step 1415000 ----- CPU = 7691.9044 (sec) ---------------- -TotEng = -3246.9479 KinEng = 666.6781 Temp = 308.9181 -PotEng = -3913.6260 E_bond = 0.6594 E_angle = 2.6786 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.0275 -E_coul = 27107.2779 E_long = -31741.2694 Press = -10.4779 -Volume = 10979.6389 ----------------- Step 1420000 ----- CPU = 7718.3640 (sec) ---------------- -TotEng = -3272.3248 KinEng = 686.1649 Temp = 317.9477 -PotEng = -3958.4898 E_bond = 0.9351 E_angle = 1.2596 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2028 -E_coul = 27017.2667 E_long = -31743.1540 Press = 417.9996 -Volume = 11046.4489 ----------------- Step 1425000 ----- CPU = 7746.2967 (sec) ---------------- -TotEng = -3325.6657 KinEng = 624.9324 Temp = 289.5744 -PotEng = -3950.5981 E_bond = 0.2500 E_angle = 1.8376 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3781 -E_coul = 27054.8231 E_long = -31742.8868 Press = 428.9249 -Volume = 10659.0913 ----------------- Step 1430000 ----- CPU = 7773.6047 (sec) ---------------- -TotEng = -3258.6240 KinEng = 670.8535 Temp = 310.8528 -PotEng = -3929.4775 E_bond = 0.5970 E_angle = 0.9294 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1838 -E_coul = 27078.8052 E_long = -31740.9930 Press = -293.1907 -Volume = 11318.5857 ----------------- Step 1435000 ----- CPU = 7801.1324 (sec) ---------------- -TotEng = -3342.8828 KinEng = 614.9354 Temp = 284.9421 -PotEng = -3957.8181 E_bond = 0.8371 E_angle = 0.6746 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8162 -E_coul = 27053.6670 E_long = -31743.8130 Press = 418.5909 -Volume = 10642.6422 ----------------- Step 1440000 ----- CPU = 7828.9273 (sec) ---------------- -TotEng = -3259.5780 KinEng = 633.6444 Temp = 293.6113 -PotEng = -3893.2224 E_bond = 1.8787 E_angle = 0.7920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9942 -E_coul = 27134.2148 E_long = -31743.1021 Press = -33.5964 -Volume = 11150.5285 ----------------- Step 1445000 ----- CPU = 7856.7135 (sec) ---------------- -TotEng = -3318.8487 KinEng = 656.4507 Temp = 304.1790 -PotEng = -3975.2994 E_bond = 0.5759 E_angle = 0.6426 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3072 -E_coul = 27019.3479 E_long = -31741.1729 Press = -119.3736 -Volume = 11075.0817 ----------------- Step 1450000 ----- CPU = 7884.0803 (sec) ---------------- -TotEng = -3328.2958 KinEng = 659.7781 Temp = 305.7208 -PotEng = -3988.0739 E_bond = 1.2488 E_angle = 2.2241 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2080 -E_coul = 27010.1902 E_long = -31739.9450 Press = -641.6638 -Volume = 11073.6466 ----------------- Step 1455000 ----- CPU = 7911.1412 (sec) ---------------- -TotEng = -3328.6969 KinEng = 653.2047 Temp = 302.6749 -PotEng = -3981.9016 E_bond = 0.7461 E_angle = 1.9842 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7060 -E_coul = 27011.9628 E_long = -31744.3007 Press = -100.6374 -Volume = 10926.9422 ----------------- Step 1460000 ----- CPU = 7938.6505 (sec) ---------------- -TotEng = -3263.7893 KinEng = 631.4495 Temp = 292.5942 -PotEng = -3895.2388 E_bond = 0.4090 E_angle = 1.2068 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5716 -E_coul = 27063.7415 E_long = -31743.1678 Press = 950.0470 -Volume = 11196.3940 ----------------- Step 1465000 ----- CPU = 7965.5022 (sec) ---------------- -TotEng = -3342.7870 KinEng = 625.7111 Temp = 289.9352 -PotEng = -3968.4981 E_bond = 0.7276 E_angle = 1.7130 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1035 -E_coul = 27023.0020 E_long = -31743.0442 Press = 35.5848 -Volume = 10906.6911 ----------------- Step 1470000 ----- CPU = 7992.9626 (sec) ---------------- -TotEng = -3278.4986 KinEng = 630.0354 Temp = 291.9390 -PotEng = -3908.5339 E_bond = 0.7919 E_angle = 1.7751 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.7906 -E_coul = 27084.3975 E_long = -31740.2891 Press = -317.5109 -Volume = 11427.1024 ----------------- Step 1475000 ----- CPU = 8021.1302 (sec) ---------------- -TotEng = -3380.6273 KinEng = 639.3194 Temp = 296.2409 -PotEng = -4019.9467 E_bond = 0.5352 E_angle = 2.7005 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.9826 -E_coul = 26899.6283 E_long = -31738.7933 Press = 447.1146 -Volume = 11230.3227 ----------------- Step 1480000 ----- CPU = 8048.5231 (sec) ---------------- -TotEng = -3414.8441 KinEng = 626.6257 Temp = 290.3590 -PotEng = -4041.4698 E_bond = 0.2896 E_angle = 2.5661 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.4202 -E_coul = 26908.0253 E_long = -31743.7711 Press = 556.1708 -Volume = 10866.7661 ----------------- Step 1485000 ----- CPU = 8075.9378 (sec) ---------------- -TotEng = -3296.4528 KinEng = 658.8590 Temp = 305.2949 -PotEng = -3955.3118 E_bond = 1.3459 E_angle = 0.9571 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.0921 -E_coul = 26990.9891 E_long = -31741.6960 Press = 1448.8294 -Volume = 10806.8348 ----------------- Step 1490000 ----- CPU = 8103.6033 (sec) ---------------- -TotEng = -3283.4419 KinEng = 668.7475 Temp = 309.8770 -PotEng = -3952.1894 E_bond = 1.2833 E_angle = 2.2137 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.2051 -E_coul = 27046.5012 E_long = -31742.3927 Press = 628.9855 -Volume = 10718.0288 ----------------- Step 1495000 ----- CPU = 8131.3398 (sec) ---------------- -TotEng = -3249.3485 KinEng = 652.1038 Temp = 302.1648 -PotEng = -3901.4523 E_bond = 0.7830 E_angle = 1.3550 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8364 -E_coul = 27089.7113 E_long = -31742.1380 Press = 130.3557 -Volume = 11122.7210 +---------------- Step 1400000 ----- CPU = 14861.4645 (sec) ---------------- +TotEng = -3269.6812 KinEng = 647.3587 Temp = 299.9661 +PotEng = -3917.0399 E_bond = 1.9087 E_angle = 2.8773 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5719 +E_coul = 27140.2906 E_long = -31786.6885 Press = -550.2613 +Volume = 11001.7790 +---------------- Step 1405000 ----- CPU = 14912.4437 (sec) ---------------- +TotEng = -3346.8807 KinEng = 653.2341 Temp = 302.6885 +PotEng = -4000.1148 E_bond = 0.7037 E_angle = 3.2854 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.5089 +E_coul = 27006.4108 E_long = -31791.0236 Press = 623.4440 +Volume = 10892.3807 +---------------- Step 1410000 ----- CPU = 14963.3539 (sec) ---------------- +TotEng = -3260.1744 KinEng = 669.4664 Temp = 310.2101 +PotEng = -3929.6408 E_bond = 0.0948 E_angle = 3.9410 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.1388 +E_coul = 27079.7746 E_long = -31788.5899 Press = 646.2887 +Volume = 11104.6756 +---------------- Step 1415000 ----- CPU = 15013.2238 (sec) ---------------- +TotEng = -3270.8132 KinEng = 666.7085 Temp = 308.9321 +PotEng = -3937.5217 E_bond = 1.6469 E_angle = 1.6193 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.8946 +E_coul = 27135.8132 E_long = -31789.4956 Press = -797.7315 +Volume = 11013.9841 +---------------- Step 1420000 ----- CPU = 15063.1565 (sec) ---------------- +TotEng = -3302.7831 KinEng = 676.4333 Temp = 313.4383 +PotEng = -3979.2164 E_bond = 1.9743 E_angle = 2.3670 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.1703 +E_coul = 27090.3546 E_long = -31791.0827 Press = -687.0794 +Volume = 10957.9493 +---------------- Step 1425000 ----- CPU = 15118.8723 (sec) ---------------- +TotEng = -3281.8301 KinEng = 619.7601 Temp = 287.1777 +PotEng = -3901.5902 E_bond = 0.3814 E_angle = 2.0553 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.5081 +E_coul = 27204.7143 E_long = -31789.2494 Press = -631.3984 +Volume = 10888.7728 +---------------- Step 1430000 ----- CPU = 15172.6647 (sec) ---------------- +TotEng = -3320.3182 KinEng = 650.8550 Temp = 301.5861 +PotEng = -3971.1732 E_bond = 0.8009 E_angle = 0.7620 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8159 +E_coul = 27056.5002 E_long = -31789.0523 Press = -93.0277 +Volume = 11219.9092 +---------------- Step 1435000 ----- CPU = 15225.1538 (sec) ---------------- +TotEng = -3239.8807 KinEng = 633.5551 Temp = 293.5699 +PotEng = -3873.4358 E_bond = 1.4649 E_angle = 1.7433 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4270 +E_coul = 27146.8061 E_long = -31788.8770 Press = 793.3144 +Volume = 11242.5890 +---------------- Step 1440000 ----- CPU = 15279.1013 (sec) ---------------- +TotEng = -3276.7984 KinEng = 638.3550 Temp = 295.7940 +PotEng = -3915.1534 E_bond = 0.5992 E_angle = 3.1616 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0711 +E_coul = 27127.9896 E_long = -31790.9750 Press = 126.7113 +Volume = 11161.8241 +---------------- Step 1445000 ----- CPU = 15333.4795 (sec) ---------------- +TotEng = -3363.1190 KinEng = 630.8634 Temp = 292.3226 +PotEng = -3993.9824 E_bond = 1.4133 E_angle = 2.0890 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.8875 +E_coul = 27049.1570 E_long = -31792.5293 Press = -681.4970 +Volume = 11146.2994 +---------------- Step 1450000 ----- CPU = 15388.0554 (sec) ---------------- +TotEng = -3343.7654 KinEng = 634.4131 Temp = 293.9675 +PotEng = -3978.1785 E_bond = 0.7532 E_angle = 2.5620 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3602 +E_coul = 27054.4603 E_long = -31791.3142 Press = 36.9465 +Volume = 10974.1857 +---------------- Step 1455000 ----- CPU = 15442.7232 (sec) ---------------- +TotEng = -3350.5305 KinEng = 628.9213 Temp = 291.4228 +PotEng = -3979.4519 E_bond = 0.3162 E_angle = 1.6727 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.2243 +E_coul = 27065.5812 E_long = -31788.2463 Press = -63.2590 +Volume = 10969.0691 +---------------- Step 1460000 ----- CPU = 15497.1214 (sec) ---------------- +TotEng = -3266.8435 KinEng = 672.2209 Temp = 311.4864 +PotEng = -3939.0644 E_bond = 0.8068 E_angle = 3.0546 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8066 +E_coul = 27122.9118 E_long = -31787.6441 Press = -381.2844 +Volume = 11011.7387 +---------------- Step 1465000 ----- CPU = 15552.5186 (sec) ---------------- +TotEng = -3280.0231 KinEng = 653.2214 Temp = 302.6826 +PotEng = -3933.2444 E_bond = 0.3462 E_angle = 0.4914 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.1351 +E_coul = 27133.1941 E_long = -31787.4112 Press = -736.6832 +Volume = 11127.9101 +---------------- Step 1470000 ----- CPU = 15606.5313 (sec) ---------------- +TotEng = -3312.4636 KinEng = 651.0978 Temp = 301.6986 +PotEng = -3963.5613 E_bond = 1.1106 E_angle = 3.3133 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.2730 +E_coul = 27022.2917 E_long = -31787.5500 Press = 927.6845 +Volume = 10964.0544 +---------------- Step 1475000 ----- CPU = 15661.4325 (sec) ---------------- +TotEng = -3263.5507 KinEng = 647.8129 Temp = 300.1765 +PotEng = -3911.3636 E_bond = 1.4912 E_angle = 2.6568 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 673.1199 +E_coul = 27204.1926 E_long = -31792.8242 Press = -1492.5307 +Volume = 11171.4898 +---------------- Step 1480000 ----- CPU = 15717.1419 (sec) ---------------- +TotEng = -3260.1209 KinEng = 678.0353 Temp = 314.1807 +PotEng = -3938.1562 E_bond = 1.2107 E_angle = 1.9329 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9800 +E_coul = 27100.8151 E_long = -31789.0949 Press = 958.9255 +Volume = 10647.1271 +---------------- Step 1485000 ----- CPU = 15771.8053 (sec) ---------------- +TotEng = -3349.6194 KinEng = 619.2828 Temp = 286.9566 +PotEng = -3968.9023 E_bond = 1.3829 E_angle = 1.8557 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.5568 +E_coul = 27027.8561 E_long = -31788.5538 Press = 527.6567 +Volume = 11048.2329 +---------------- Step 1490000 ----- CPU = 15826.3539 (sec) ---------------- +TotEng = -3333.7489 KinEng = 632.4927 Temp = 293.0776 +PotEng = -3966.2416 E_bond = 1.0831 E_angle = 0.4771 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.6380 +E_coul = 27033.6445 E_long = -31791.0842 Press = 1019.3466 +Volume = 10982.4433 +---------------- Step 1495000 ----- CPU = 15880.6528 (sec) ---------------- +TotEng = -3292.8415 KinEng = 642.8206 Temp = 297.8632 +PotEng = -3935.6621 E_bond = 2.3123 E_angle = 1.2462 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.0809 +E_coul = 27065.7845 E_long = -31787.0861 Press = 216.2180 +Volume = 11174.0313 adapt lambda = 0.75 q1 = -0.18 q2 = 0.045 ----------------- Step 1500000 ----- CPU = 8158.7206 (sec) ---------------- -TotEng = -3345.1650 KinEng = 632.5554 Temp = 293.1066 -PotEng = -3977.7203 E_bond = 0.5328 E_angle = 1.2104 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8100 -E_coul = 27021.6915 E_long = -31744.9649 Press = 185.6905 -Volume = 10827.0834 ----------------- Step 1505000 ----- CPU = 8184.6527 (sec) ---------------- -TotEng = -3356.8611 KinEng = 638.5133 Temp = 295.8674 -PotEng = -3995.3744 E_bond = 0.3164 E_angle = 1.4629 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.4904 -E_coul = 26994.2269 E_long = -31741.8709 Press = -274.9885 -Volume = 11011.3832 ----------------- Step 1510000 ----- CPU = 8210.3296 (sec) ---------------- -TotEng = -3264.7092 KinEng = 657.5692 Temp = 304.6973 -PotEng = -3922.2784 E_bond = 0.3041 E_angle = 2.4702 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.2806 -E_coul = 27111.5082 E_long = -31742.8414 Press = -187.9682 -Volume = 10927.1372 ----------------- Step 1515000 ----- CPU = 8235.8421 (sec) ---------------- -TotEng = -3339.9994 KinEng = 626.8422 Temp = 290.4593 -PotEng = -3966.8416 E_bond = 0.5534 E_angle = 2.0982 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8584 -E_coul = 27026.1277 E_long = -31740.4793 Press = 100.8718 -Volume = 10840.9880 ----------------- Step 1520000 ----- CPU = 8261.7904 (sec) ---------------- -TotEng = -3272.2512 KinEng = 642.9603 Temp = 297.9280 -PotEng = -3915.2115 E_bond = 1.2007 E_angle = 1.3120 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5660 -E_coul = 27052.8958 E_long = -31743.1859 Press = 823.5532 -Volume = 11016.7914 ----------------- Step 1525000 ----- CPU = 8289.5561 (sec) ---------------- -TotEng = -3321.9500 KinEng = 643.5047 Temp = 298.1802 -PotEng = -3965.4547 E_bond = 0.5927 E_angle = 0.3605 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.0272 -E_coul = 26971.4148 E_long = -31741.8498 Press = 772.5237 -Volume = 11110.3218 ----------------- Step 1530000 ----- CPU = 8317.6469 (sec) ---------------- -TotEng = -3360.6554 KinEng = 636.2195 Temp = 294.8045 -PotEng = -3996.8750 E_bond = 0.7981 E_angle = 0.5705 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.3867 -E_coul = 26980.3214 E_long = -31743.9517 Press = -152.3108 -Volume = 11006.4919 ----------------- Step 1535000 ----- CPU = 8344.7965 (sec) ---------------- -TotEng = -3313.1967 KinEng = 666.6414 Temp = 308.9011 -PotEng = -3979.8381 E_bond = 1.1262 E_angle = 0.9562 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.8698 -E_coul = 27023.3331 E_long = -31742.1234 Press = -408.2659 -Volume = 11068.0187 ----------------- Step 1540000 ----- CPU = 8372.5150 (sec) ---------------- -TotEng = -3237.3802 KinEng = 658.2338 Temp = 305.0052 -PotEng = -3895.6140 E_bond = 0.4659 E_angle = 2.7845 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.5999 -E_coul = 27173.4730 E_long = -31737.9372 Press = -736.6780 -Volume = 10898.2196 ----------------- Step 1545000 ----- CPU = 8400.3663 (sec) ---------------- -TotEng = -3307.2401 KinEng = 623.6958 Temp = 289.0014 -PotEng = -3930.9359 E_bond = 1.3150 E_angle = 1.6111 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.5992 -E_coul = 27052.9134 E_long = -31742.3747 Press = 781.1830 -Volume = 10805.5328 ----------------- Step 1550000 ----- CPU = 8427.5006 (sec) ---------------- -TotEng = -3320.8660 KinEng = 638.9799 Temp = 296.0836 -PotEng = -3959.8460 E_bond = 0.6301 E_angle = 2.1943 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.7784 -E_coul = 27060.8622 E_long = -31741.3109 Press = -538.9203 -Volume = 10821.1122 ----------------- Step 1555000 ----- CPU = 8454.6598 (sec) ---------------- -TotEng = -3265.6755 KinEng = 664.3541 Temp = 307.8412 -PotEng = -3930.0296 E_bond = 0.4226 E_angle = 1.9918 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.9651 -E_coul = 27084.8721 E_long = -31742.2811 Press = -102.8115 -Volume = 10907.7282 ----------------- Step 1560000 ----- CPU = 8482.0728 (sec) ---------------- -TotEng = -3273.1593 KinEng = 646.0304 Temp = 299.3506 -PotEng = -3919.1897 E_bond = 1.1588 E_angle = 1.1648 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6872 -E_coul = 27078.6705 E_long = -31740.8711 Press = -80.2086 -Volume = 11024.3450 ----------------- Step 1565000 ----- CPU = 8509.7071 (sec) ---------------- -TotEng = -3270.6208 KinEng = 653.2085 Temp = 302.6767 -PotEng = -3923.8292 E_bond = 0.2792 E_angle = 2.7830 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6908 -E_coul = 27037.1409 E_long = -31741.7231 Press = 876.2949 -Volume = 10910.6870 ----------------- Step 1570000 ----- CPU = 8536.8010 (sec) ---------------- -TotEng = -3325.9349 KinEng = 646.3388 Temp = 299.4935 -PotEng = -3972.2736 E_bond = 0.7875 E_angle = 0.5667 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.1741 -E_coul = 26982.3365 E_long = -31743.1385 Press = 425.8262 -Volume = 11124.1749 ----------------- Step 1575000 ----- CPU = 8563.9276 (sec) ---------------- -TotEng = -3311.5706 KinEng = 642.8058 Temp = 297.8564 -PotEng = -3954.3764 E_bond = 0.6817 E_angle = 0.7578 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.0048 -E_coul = 27096.4970 E_long = -31740.3177 Press = -1382.2522 -Volume = 11027.7746 ----------------- Step 1580000 ----- CPU = 8591.4251 (sec) ---------------- -TotEng = -3281.9540 KinEng = 684.2291 Temp = 317.0507 -PotEng = -3966.1831 E_bond = 0.5997 E_angle = 0.7839 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.0730 -E_coul = 27043.3525 E_long = -31738.9923 Press = -779.9540 -Volume = 11213.6112 ----------------- Step 1585000 ----- CPU = 8619.6780 (sec) ---------------- -TotEng = -3242.8287 KinEng = 648.0810 Temp = 300.3008 -PotEng = -3890.9097 E_bond = 0.7124 E_angle = 0.5087 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 662.8121 -E_coul = 27185.8677 E_long = -31740.8105 Press = -1184.0377 -Volume = 11293.3578 ----------------- Step 1590000 ----- CPU = 8647.2071 (sec) ---------------- -TotEng = -3277.3748 KinEng = 666.6508 Temp = 308.9054 -PotEng = -3944.0256 E_bond = 0.1946 E_angle = 0.5970 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9631 -E_coul = 27075.3094 E_long = -31742.0898 Press = -449.0253 -Volume = 11087.0834 ----------------- Step 1595000 ----- CPU = 8674.7155 (sec) ---------------- -TotEng = -3263.4050 KinEng = 649.7336 Temp = 301.0665 -PotEng = -3913.1386 E_bond = 0.8400 E_angle = 2.7077 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.8821 -E_coul = 27100.9041 E_long = -31742.4725 Press = 126.2520 -Volume = 10877.9606 +---------------- Step 1500000 ----- CPU = 15935.4116 (sec) ---------------- +TotEng = -3253.8512 KinEng = 642.0039 Temp = 297.4848 +PotEng = -3895.8551 E_bond = 0.7898 E_angle = 1.8483 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8795 +E_coul = 27161.0195 E_long = -31790.3921 Press = 100.4350 +Volume = 11183.3393 +---------------- Step 1505000 ----- CPU = 15987.4114 (sec) ---------------- +TotEng = -3372.2456 KinEng = 622.6435 Temp = 288.5138 +PotEng = -3994.8890 E_bond = 0.2947 E_angle = 0.3971 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1355 +E_coul = 27074.6368 E_long = -31786.3532 Press = -690.9442 +Volume = 10801.7604 +---------------- Step 1510000 ----- CPU = 16039.3985 (sec) ---------------- +TotEng = -3289.5771 KinEng = 649.6323 Temp = 301.0196 +PotEng = -3939.2094 E_bond = 0.8445 E_angle = 1.9723 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.5314 +E_coul = 27068.4306 E_long = -31785.9882 Press = 742.7641 +Volume = 11048.4412 +---------------- Step 1515000 ----- CPU = 16091.0217 (sec) ---------------- +TotEng = -3391.7089 KinEng = 596.1450 Temp = 276.2352 +PotEng = -3987.8539 E_bond = 0.9053 E_angle = 2.6316 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5806 +E_coul = 27057.9264 E_long = -31789.8979 Press = -210.8323 +Volume = 10921.1315 +---------------- Step 1520000 ----- CPU = 16142.7605 (sec) ---------------- +TotEng = -3295.8478 KinEng = 644.7565 Temp = 298.7603 +PotEng = -3940.6043 E_bond = 0.6540 E_angle = 1.7050 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0133 +E_coul = 27126.4924 E_long = -31790.4690 Press = -702.4609 +Volume = 11194.0331 +---------------- Step 1525000 ----- CPU = 16197.1077 (sec) ---------------- +TotEng = -3287.6453 KinEng = 663.7507 Temp = 307.5616 +PotEng = -3951.3960 E_bond = 2.0209 E_angle = 1.0455 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.0651 +E_coul = 27073.7163 E_long = -31790.2439 Press = 582.4588 +Volume = 10913.6111 +---------------- Step 1530000 ----- CPU = 16251.8640 (sec) ---------------- +TotEng = -3306.8587 KinEng = 691.3843 Temp = 320.3661 +PotEng = -3998.2429 E_bond = 1.2656 E_angle = 1.8074 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4976 +E_coul = 27021.4672 E_long = -31788.2807 Press = 328.6464 +Volume = 10898.2857 +---------------- Step 1535000 ----- CPU = 16306.1663 (sec) ---------------- +TotEng = -3315.6627 KinEng = 652.4577 Temp = 302.3288 +PotEng = -3968.1204 E_bond = 1.4846 E_angle = 1.9827 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9305 +E_coul = 27084.5440 E_long = -31788.0622 Press = 72.9274 +Volume = 10911.6507 +---------------- Step 1540000 ----- CPU = 16359.8783 (sec) ---------------- +TotEng = -3392.0238 KinEng = 627.5269 Temp = 290.7766 +PotEng = -4019.5508 E_bond = 1.1971 E_angle = 2.0675 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4174 +E_coul = 27007.9088 E_long = -31790.1416 Press = -280.6430 +Volume = 11057.3044 +---------------- Step 1545000 ----- CPU = 16414.8887 (sec) ---------------- +TotEng = -3324.4160 KinEng = 632.3369 Temp = 293.0054 +PotEng = -3956.7529 E_bond = 0.4654 E_angle = 2.7653 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.9396 +E_coul = 27100.8028 E_long = -31790.7261 Press = -398.7744 +Volume = 10967.8646 +---------------- Step 1550000 ----- CPU = 16470.4878 (sec) ---------------- +TotEng = -3303.9838 KinEng = 652.7684 Temp = 302.4728 +PotEng = -3956.7522 E_bond = 0.7640 E_angle = 3.5934 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1919 +E_coul = 27095.7623 E_long = -31791.0637 Press = -210.2118 +Volume = 10902.6009 +---------------- Step 1555000 ----- CPU = 16524.8609 (sec) ---------------- +TotEng = -3352.8875 KinEng = 607.7330 Temp = 281.6047 +PotEng = -3960.6205 E_bond = 0.7187 E_angle = 1.0299 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3344 +E_coul = 27108.1226 E_long = -31786.8261 Press = -405.9740 +Volume = 10962.7913 +---------------- Step 1560000 ----- CPU = 16578.6556 (sec) ---------------- +TotEng = -3296.2056 KinEng = 650.1550 Temp = 301.2618 +PotEng = -3946.3606 E_bond = 1.1749 E_angle = 0.7320 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5040 +E_coul = 27129.5792 E_long = -31788.3508 Press = -967.5566 +Volume = 11306.8648 +---------------- Step 1565000 ----- CPU = 16632.7021 (sec) ---------------- +TotEng = -3303.2815 KinEng = 636.6341 Temp = 294.9966 +PotEng = -3939.9157 E_bond = 0.3645 E_angle = 1.1484 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.2246 +E_coul = 27134.8280 E_long = -31790.4812 Press = -607.3587 +Volume = 11224.5961 +---------------- Step 1570000 ----- CPU = 16687.7596 (sec) ---------------- +TotEng = -3335.8073 KinEng = 630.1817 Temp = 292.0068 +PotEng = -3965.9890 E_bond = 0.9466 E_angle = 2.6699 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.0401 +E_coul = 27093.6645 E_long = -31789.3101 Press = -230.4578 +Volume = 10777.2797 +---------------- Step 1575000 ----- CPU = 16743.3508 (sec) ---------------- +TotEng = -3249.1458 KinEng = 634.5604 Temp = 294.0357 +PotEng = -3883.7062 E_bond = 2.3473 E_angle = 1.2997 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.4905 +E_coul = 27209.5952 E_long = -31791.4388 Press = -275.1468 +Volume = 10729.8234 +---------------- Step 1580000 ----- CPU = 16798.2486 (sec) ---------------- +TotEng = -3301.1768 KinEng = 667.1705 Temp = 309.1462 +PotEng = -3968.3473 E_bond = 0.7364 E_angle = 1.6666 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.1033 +E_coul = 27100.8210 E_long = -31789.6745 Press = -760.9792 +Volume = 10940.2534 +---------------- Step 1585000 ----- CPU = 16852.6778 (sec) ---------------- +TotEng = -3318.1284 KinEng = 657.8794 Temp = 304.8410 +PotEng = -3976.0077 E_bond = 1.8089 E_angle = 1.5036 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.4638 +E_coul = 27032.8795 E_long = -31789.6635 Press = 158.5110 +Volume = 11102.1394 +---------------- Step 1590000 ----- CPU = 16907.8044 (sec) ---------------- +TotEng = -3323.0564 KinEng = 610.8538 Temp = 283.0508 +PotEng = -3933.9103 E_bond = 1.0360 E_angle = 3.6069 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.1021 +E_coul = 27118.6653 E_long = -31787.3205 Press = 44.7839 +Volume = 10852.4126 +---------------- Step 1595000 ----- CPU = 16963.2378 (sec) ---------------- +TotEng = -3320.9120 KinEng = 670.5533 Temp = 310.7137 +PotEng = -3991.4653 E_bond = 0.4064 E_angle = 1.7033 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.2682 +E_coul = 27022.3304 E_long = -31791.1736 Press = 353.2450 +Volume = 11077.3378 adapt lambda = 0.8 q1 = -0.192 q2 = 0.048 ----------------- Step 1600000 ----- CPU = 8702.1745 (sec) ---------------- -TotEng = -3250.7396 KinEng = 669.7291 Temp = 310.3318 -PotEng = -3920.4687 E_bond = 0.6962 E_angle = 0.7018 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 650.5556 -E_coul = 27171.2796 E_long = -31743.7019 Press = -1665.9809 -Volume = 11195.9641 ----------------- Step 1605000 ----- CPU = 8728.1059 (sec) ---------------- -TotEng = -3282.0729 KinEng = 666.3034 Temp = 308.7445 -PotEng = -3948.3763 E_bond = 0.2207 E_angle = 0.9340 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0397 -E_coul = 27048.7321 E_long = -31743.3027 Press = 245.5216 -Volume = 10827.5646 ----------------- Step 1610000 ----- CPU = 8754.0132 (sec) ---------------- -TotEng = -3220.3464 KinEng = 688.0942 Temp = 318.8416 -PotEng = -3908.4407 E_bond = 0.6464 E_angle = 1.0090 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5504 -E_coul = 27140.8921 E_long = -31742.5385 Press = -583.0791 -Volume = 11056.1303 ----------------- Step 1615000 ----- CPU = 8780.1919 (sec) ---------------- -TotEng = -3297.6174 KinEng = 656.5300 Temp = 304.2158 -PotEng = -3954.1475 E_bond = 0.8971 E_angle = 0.5458 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6595 -E_coul = 27041.0626 E_long = -31742.3124 Press = 179.0412 -Volume = 10993.8499 ----------------- Step 1620000 ----- CPU = 8805.9566 (sec) ---------------- -TotEng = -3338.7885 KinEng = 607.4102 Temp = 281.4552 -PotEng = -3946.1987 E_bond = 0.9123 E_angle = 2.1515 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5335 -E_coul = 27043.0688 E_long = -31736.8648 Press = -241.5570 -Volume = 11227.9030 ----------------- Step 1625000 ----- CPU = 8832.8488 (sec) ---------------- -TotEng = -3294.0897 KinEng = 624.5277 Temp = 289.3869 -PotEng = -3918.6173 E_bond = 0.2604 E_angle = 2.2712 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.7590 -E_coul = 27082.0292 E_long = -31740.9371 Press = -47.3053 -Volume = 11112.4614 ----------------- Step 1630000 ----- CPU = 8861.0426 (sec) ---------------- -TotEng = -3317.2526 KinEng = 642.2928 Temp = 297.6187 -PotEng = -3959.5454 E_bond = 1.7470 E_angle = 1.2989 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.7558 -E_coul = 27041.5839 E_long = -31741.9311 Press = -365.1603 -Volume = 11121.2676 ----------------- Step 1635000 ----- CPU = 8888.7190 (sec) ---------------- -TotEng = -3356.6019 KinEng = 642.8444 Temp = 297.8743 -PotEng = -3999.4463 E_bond = 0.2590 E_angle = 1.2884 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.5352 -E_coul = 27051.3760 E_long = -31741.9049 Press = -1660.4330 -Volume = 11119.5193 ----------------- Step 1640000 ----- CPU = 8916.5475 (sec) ---------------- -TotEng = -3274.0205 KinEng = 614.2550 Temp = 284.6268 -PotEng = -3888.2754 E_bond = 0.5851 E_angle = 1.1279 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.7373 -E_coul = 27084.8478 E_long = -31743.5735 Press = 911.0706 -Volume = 11080.2210 ----------------- Step 1645000 ----- CPU = 8944.0001 (sec) ---------------- -TotEng = -3326.1006 KinEng = 656.0583 Temp = 303.9972 -PotEng = -3982.1589 E_bond = 0.7088 E_angle = 0.6643 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3621 -E_coul = 27052.5062 E_long = -31745.4002 Press = -765.8215 -Volume = 10948.6464 ----------------- Step 1650000 ----- CPU = 8971.2351 (sec) ---------------- -TotEng = -3326.9195 KinEng = 640.8257 Temp = 296.9389 -PotEng = -3967.7452 E_bond = 2.1768 E_angle = 0.5854 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.2798 -E_coul = 26999.9878 E_long = -31740.7750 Press = 1164.6287 -Volume = 10668.2662 ----------------- Step 1655000 ----- CPU = 8999.2594 (sec) ---------------- -TotEng = -3294.1071 KinEng = 671.5255 Temp = 311.1642 -PotEng = -3965.6326 E_bond = 1.7074 E_angle = 1.7516 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.8796 -E_coul = 27057.2758 E_long = -31742.2470 Press = -703.7251 -Volume = 10975.0455 ----------------- Step 1660000 ----- CPU = 9027.0375 (sec) ---------------- -TotEng = -3283.6380 KinEng = 679.8785 Temp = 315.0347 -PotEng = -3963.5165 E_bond = 0.5767 E_angle = 1.6123 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0242 -E_coul = 27020.3325 E_long = -31742.0622 Press = 459.7210 -Volume = 10962.7621 ----------------- Step 1665000 ----- CPU = 9054.4130 (sec) ---------------- -TotEng = -3376.6616 KinEng = 618.8926 Temp = 286.7758 -PotEng = -3995.5542 E_bond = 2.1128 E_angle = 1.2483 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5957 -E_coul = 27032.5741 E_long = -31742.0851 Press = -1623.8570 -Volume = 11178.8228 ----------------- Step 1670000 ----- CPU = 9081.8358 (sec) ---------------- -TotEng = -3322.2957 KinEng = 627.3250 Temp = 290.6831 -PotEng = -3949.6207 E_bond = 1.0414 E_angle = 2.0675 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.1752 -E_coul = 27096.1217 E_long = -31742.0264 Press = -1104.9030 -Volume = 11131.2431 ----------------- Step 1675000 ----- CPU = 9109.5433 (sec) ---------------- -TotEng = -3386.8801 KinEng = 656.4844 Temp = 304.1946 -PotEng = -4043.3645 E_bond = 0.8850 E_angle = 3.7450 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.4161 -E_coul = 26877.9055 E_long = -31742.3161 Press = 819.2238 -Volume = 10749.2476 ----------------- Step 1680000 ----- CPU = 9136.6909 (sec) ---------------- -TotEng = -3291.9874 KinEng = 670.2096 Temp = 310.5544 -PotEng = -3962.1969 E_bond = 1.2786 E_angle = 1.6475 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.1291 -E_coul = 27020.4145 E_long = -31740.6667 Press = -11.7377 -Volume = 11114.0334 ----------------- Step 1685000 ----- CPU = 9163.9512 (sec) ---------------- -TotEng = -3289.1361 KinEng = 643.7646 Temp = 298.3006 -PotEng = -3932.9006 E_bond = 1.7181 E_angle = 3.6054 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0999 -E_coul = 27056.5379 E_long = -31741.8620 Press = 388.2544 -Volume = 10712.9806 ----------------- Step 1690000 ----- CPU = 9191.2235 (sec) ---------------- -TotEng = -3353.9799 KinEng = 638.0864 Temp = 295.6696 -PotEng = -3992.0663 E_bond = 1.1169 E_angle = 2.3642 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3010 -E_coul = 27028.8012 E_long = -31746.6496 Press = -709.9731 -Volume = 10816.0977 ----------------- Step 1695000 ----- CPU = 9220.2629 (sec) ---------------- -TotEng = -3299.5345 KinEng = 641.1494 Temp = 297.0889 -PotEng = -3940.6839 E_bond = 2.5632 E_angle = 1.8462 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.1720 -E_coul = 27081.5186 E_long = -31743.7840 Press = -680.7639 -Volume = 11177.7932 +---------------- Step 1600000 ----- CPU = 17018.0965 (sec) ---------------- +TotEng = -3303.0326 KinEng = 624.3769 Temp = 289.3170 +PotEng = -3927.4095 E_bond = 0.2883 E_angle = 0.9315 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.6005 +E_coul = 27186.4156 E_long = -31789.6454 Press = -1040.2919 +Volume = 10950.0010 +---------------- Step 1605000 ----- CPU = 17069.9887 (sec) ---------------- +TotEng = -3265.5144 KinEng = 644.5009 Temp = 298.6419 +PotEng = -3910.0153 E_bond = 1.2008 E_angle = 1.5265 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8617 +E_coul = 27128.0530 E_long = -31791.6573 Press = 105.1460 +Volume = 11082.9724 +---------------- Step 1610000 ----- CPU = 17121.5276 (sec) ---------------- +TotEng = -3293.4260 KinEng = 641.1701 Temp = 297.0984 +PotEng = -3934.5961 E_bond = 1.0614 E_angle = 2.1567 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.9696 +E_coul = 27146.8926 E_long = -31790.6764 Press = -863.1100 +Volume = 11036.5895 +---------------- Step 1615000 ----- CPU = 17172.5919 (sec) ---------------- +TotEng = -3276.8602 KinEng = 642.8089 Temp = 297.8578 +PotEng = -3919.6691 E_bond = 0.5514 E_angle = 1.2419 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.8993 +E_coul = 27185.0123 E_long = -31789.3740 Press = -915.2552 +Volume = 10951.3068 +---------------- Step 1620000 ----- CPU = 17223.7894 (sec) ---------------- +TotEng = -3303.8230 KinEng = 668.3637 Temp = 309.6991 +PotEng = -3972.1868 E_bond = 1.0241 E_angle = 2.8265 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.5279 +E_coul = 27054.1464 E_long = -31785.7116 Press = 70.4596 +Volume = 10949.7138 +---------------- Step 1625000 ----- CPU = 17279.0885 (sec) ---------------- +TotEng = -3385.5344 KinEng = 628.7590 Temp = 291.3475 +PotEng = -4014.2933 E_bond = 0.6037 E_angle = 2.3890 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.1461 +E_coul = 27007.2835 E_long = -31789.7157 Press = 17.3643 +Volume = 10852.1989 +---------------- Step 1630000 ----- CPU = 17334.7811 (sec) ---------------- +TotEng = -3315.0981 KinEng = 648.3522 Temp = 300.4264 +PotEng = -3963.4503 E_bond = 0.1057 E_angle = 2.9770 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 662.4923 +E_coul = 27161.1549 E_long = -31790.1802 Press = -1215.6415 +Volume = 10713.9151 +---------------- Step 1635000 ----- CPU = 17390.9954 (sec) ---------------- +TotEng = -3324.8871 KinEng = 624.2545 Temp = 289.2603 +PotEng = -3949.1416 E_bond = 0.1624 E_angle = 1.8214 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.2117 +E_coul = 27110.5025 E_long = -31788.8397 Press = -268.6045 +Volume = 10941.9701 +---------------- Step 1640000 ----- CPU = 17446.0050 (sec) ---------------- +TotEng = -3256.6091 KinEng = 659.9757 Temp = 305.8124 +PotEng = -3916.5849 E_bond = 0.5332 E_angle = 3.0408 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.9036 +E_coul = 27121.2349 E_long = -31790.2973 Press = 721.5419 +Volume = 10848.7590 +---------------- Step 1645000 ----- CPU = 17500.7265 (sec) ---------------- +TotEng = -3313.6401 KinEng = 639.1534 Temp = 296.1640 +PotEng = -3952.7935 E_bond = 0.2392 E_angle = 0.9102 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 663.3339 +E_coul = 27171.2158 E_long = -31788.4927 Press = -1268.4725 +Volume = 10844.7002 +---------------- Step 1650000 ----- CPU = 17555.8727 (sec) ---------------- +TotEng = -3312.3745 KinEng = 654.7741 Temp = 303.4021 +PotEng = -3967.1486 E_bond = 0.6436 E_angle = 3.3416 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.6340 +E_coul = 27032.6599 E_long = -31789.4277 Press = 875.7902 +Volume = 11032.3536 +---------------- Step 1655000 ----- CPU = 17610.6134 (sec) ---------------- +TotEng = -3330.8471 KinEng = 629.5925 Temp = 291.7337 +PotEng = -3960.4395 E_bond = 0.6680 E_angle = 2.9641 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.9580 +E_coul = 27141.1893 E_long = -31789.2189 Press = -1508.2826 +Volume = 11298.0290 +---------------- Step 1660000 ----- CPU = 17667.2677 (sec) ---------------- +TotEng = -3295.5993 KinEng = 630.3232 Temp = 292.0723 +PotEng = -3925.9225 E_bond = 0.8775 E_angle = 2.1398 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.0031 +E_coul = 27185.0757 E_long = -31788.0186 Press = -1000.1809 +Volume = 10842.0865 +---------------- Step 1665000 ----- CPU = 17723.6915 (sec) ---------------- +TotEng = -3233.4566 KinEng = 655.1262 Temp = 303.5653 +PotEng = -3888.5828 E_bond = 0.1933 E_angle = 0.4630 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.2934 +E_coul = 27174.8475 E_long = -31787.3800 Press = -400.1345 +Volume = 11263.8701 +---------------- Step 1670000 ----- CPU = 17778.8812 (sec) ---------------- +TotEng = -3319.4982 KinEng = 653.6310 Temp = 302.8724 +PotEng = -3973.1292 E_bond = 1.1906 E_angle = 2.1694 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.8856 +E_coul = 27008.0955 E_long = -31787.4703 Press = 914.3637 +Volume = 11006.6393 +---------------- Step 1675000 ----- CPU = 17834.0854 (sec) ---------------- +TotEng = -3356.3150 KinEng = 636.3901 Temp = 294.8835 +PotEng = -3992.7050 E_bond = 0.2840 E_angle = 1.4087 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3173 +E_coul = 27071.8004 E_long = -31792.5155 Press = -487.4267 +Volume = 10868.1428 +---------------- Step 1680000 ----- CPU = 17889.3791 (sec) ---------------- +TotEng = -3298.3425 KinEng = 627.4718 Temp = 290.7511 +PotEng = -3925.8143 E_bond = 0.2323 E_angle = 0.8393 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9037 +E_coul = 27110.4432 E_long = -31790.2328 Press = 402.1736 +Volume = 11031.5757 +---------------- Step 1685000 ----- CPU = 17945.1157 (sec) ---------------- +TotEng = -3275.5733 KinEng = 620.5016 Temp = 287.5213 +PotEng = -3896.0749 E_bond = 1.2279 E_angle = 1.3722 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8388 +E_coul = 27160.2982 E_long = -31789.8119 Press = 94.1338 +Volume = 10992.9329 +---------------- Step 1690000 ----- CPU = 17999.6595 (sec) ---------------- +TotEng = -3281.8567 KinEng = 623.0013 Temp = 288.6796 +PotEng = -3904.8580 E_bond = 0.7234 E_angle = 0.7733 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.9739 +E_coul = 27106.6660 E_long = -31788.9947 Press = 600.3756 +Volume = 11186.4778 +---------------- Step 1695000 ----- CPU = 18054.7813 (sec) ---------------- +TotEng = -3321.5748 KinEng = 620.3757 Temp = 287.4629 +PotEng = -3941.9505 E_bond = 0.6533 E_angle = 0.4666 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.2169 +E_coul = 27140.1791 E_long = -31787.4664 Press = -955.2626 +Volume = 11100.9973 adapt lambda = 0.85 q1 = -0.204 q2 = 0.051 ----------------- Step 1700000 ----- CPU = 9247.4453 (sec) ---------------- -TotEng = -3344.4979 KinEng = 586.8425 Temp = 271.9247 -PotEng = -3931.3404 E_bond = 2.4986 E_angle = 1.8795 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.9996 -E_coul = 27005.2915 E_long = -31743.0095 Press = 1134.7106 -Volume = 11144.1215 ----------------- Step 1705000 ----- CPU = 9272.9179 (sec) ---------------- -TotEng = -3273.0570 KinEng = 630.2335 Temp = 292.0308 -PotEng = -3903.2905 E_bond = 1.3093 E_angle = 3.7181 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3591 -E_coul = 27130.2550 E_long = -31737.9319 Press = -468.9740 -Volume = 11040.7881 ----------------- Step 1710000 ----- CPU = 9298.6768 (sec) ---------------- -TotEng = -3341.6943 KinEng = 651.7198 Temp = 301.9869 -PotEng = -3993.4141 E_bond = 3.2876 E_angle = 1.2335 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.9507 -E_coul = 26956.2686 E_long = -31742.1545 Press = 382.8114 -Volume = 10897.0774 ----------------- Step 1715000 ----- CPU = 9324.3202 (sec) ---------------- -TotEng = -3314.9907 KinEng = 632.0179 Temp = 292.8576 -PotEng = -3947.0086 E_bond = 2.1843 E_angle = 1.0760 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.2481 -E_coul = 27083.6446 E_long = -31742.1616 Press = -840.4753 -Volume = 11197.1165 ----------------- Step 1720000 ----- CPU = 9350.0811 (sec) ---------------- -TotEng = -3291.1433 KinEng = 638.3287 Temp = 295.7819 -PotEng = -3929.4720 E_bond = 0.3611 E_angle = 2.6361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.9819 -E_coul = 27028.7016 E_long = -31740.1527 Press = 1100.0247 -Volume = 10831.9532 ----------------- Step 1725000 ----- CPU = 9377.7019 (sec) ---------------- -TotEng = -3265.3700 KinEng = 644.0159 Temp = 298.4171 -PotEng = -3909.3859 E_bond = 1.0543 E_angle = 2.0693 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.2585 -E_coul = 27097.7846 E_long = -31740.5527 Press = 248.2863 -Volume = 10970.8985 ----------------- Step 1730000 ----- CPU = 9404.3579 (sec) ---------------- -TotEng = -3321.6739 KinEng = 650.0304 Temp = 301.2041 -PotEng = -3971.7043 E_bond = 1.1326 E_angle = 0.9370 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.6267 -E_coul = 26991.9536 E_long = -31742.3543 Press = 370.9957 -Volume = 11052.4194 ----------------- Step 1735000 ----- CPU = 9431.9990 (sec) ---------------- -TotEng = -3279.8672 KinEng = 658.1066 Temp = 304.9463 -PotEng = -3937.9738 E_bond = 0.6331 E_angle = 2.8110 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0743 -E_coul = 27079.3388 E_long = -31741.8309 Press = 6.1742 -Volume = 10872.5133 ----------------- Step 1740000 ----- CPU = 9459.8451 (sec) ---------------- -TotEng = -3318.6969 KinEng = 612.6673 Temp = 283.8911 -PotEng = -3931.3641 E_bond = 1.1874 E_angle = 2.8012 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.2208 -E_coul = 27014.5620 E_long = -31741.1356 Press = 961.6831 -Volume = 11010.1971 ----------------- Step 1745000 ----- CPU = 9487.1572 (sec) ---------------- -TotEng = -3286.2267 KinEng = 643.8020 Temp = 298.3180 -PotEng = -3930.0287 E_bond = 0.3156 E_angle = 1.2917 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8600 -E_coul = 27084.3277 E_long = -31743.8237 Press = -125.4353 -Volume = 10923.9773 ----------------- Step 1750000 ----- CPU = 9515.5625 (sec) ---------------- -TotEng = -3233.5847 KinEng = 671.0918 Temp = 310.9632 -PotEng = -3904.6765 E_bond = 0.9461 E_angle = 0.5587 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.9153 -E_coul = 27163.9139 E_long = -31742.0105 Press = -830.8400 -Volume = 10740.4021 ----------------- Step 1755000 ----- CPU = 9543.4076 (sec) ---------------- -TotEng = -3361.0623 KinEng = 631.6734 Temp = 292.6980 -PotEng = -3992.7357 E_bond = 0.5241 E_angle = 1.6114 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5886 -E_coul = 26974.7243 E_long = -31743.1841 Press = 740.8877 -Volume = 10694.8199 ----------------- Step 1760000 ----- CPU = 9570.8720 (sec) ---------------- -TotEng = -3262.8649 KinEng = 670.6155 Temp = 310.7426 -PotEng = -3933.4804 E_bond = 0.6504 E_angle = 2.1297 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.7037 -E_coul = 27059.4850 E_long = -31740.4492 Press = 4.1460 -Volume = 11084.2632 ----------------- Step 1765000 ----- CPU = 9598.6363 (sec) ---------------- -TotEng = -3362.1902 KinEng = 630.6838 Temp = 292.2394 -PotEng = -3992.8740 E_bond = 1.7642 E_angle = 0.5810 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.7664 -E_coul = 26998.4100 E_long = -31740.3957 Press = 41.2656 -Volume = 10831.5999 ----------------- Step 1770000 ----- CPU = 9625.9463 (sec) ---------------- -TotEng = -3242.7814 KinEng = 661.5622 Temp = 306.5475 -PotEng = -3904.3437 E_bond = 0.7333 E_angle = 2.0189 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.6969 -E_coul = 27091.4457 E_long = -31741.2385 Press = 270.7477 -Volume = 11088.5169 ----------------- Step 1775000 ----- CPU = 9653.4704 (sec) ---------------- -TotEng = -3361.7576 KinEng = 619.0674 Temp = 286.8567 -PotEng = -3980.8250 E_bond = 2.0874 E_angle = 0.8092 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.3002 -E_coul = 26995.3575 E_long = -31742.3793 Press = 367.5126 -Volume = 10839.2946 ----------------- Step 1780000 ----- CPU = 9681.2595 (sec) ---------------- -TotEng = -3343.1413 KinEng = 648.5328 Temp = 300.5101 -PotEng = -3991.6741 E_bond = 1.2073 E_angle = 3.4880 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.7658 -E_coul = 26954.4497 E_long = -31745.5849 Press = 941.5814 -Volume = 10790.8135 ----------------- Step 1785000 ----- CPU = 9709.1289 (sec) ---------------- -TotEng = -3306.5713 KinEng = 620.1236 Temp = 287.3462 -PotEng = -3926.6949 E_bond = 1.0278 E_angle = 2.6185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.2431 -E_coul = 27064.4789 E_long = -31741.0633 Press = -131.3086 -Volume = 11277.2418 ----------------- Step 1790000 ----- CPU = 9736.1426 (sec) ---------------- -TotEng = -3305.3248 KinEng = 620.9530 Temp = 287.7305 -PotEng = -3926.2778 E_bond = 1.1949 E_angle = 2.2597 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.4636 -E_coul = 27133.2054 E_long = -31744.4014 Press = -975.6871 -Volume = 10950.7282 ----------------- Step 1795000 ----- CPU = 9763.6369 (sec) ---------------- -TotEng = -3301.2212 KinEng = 652.6189 Temp = 302.4035 -PotEng = -3953.8401 E_bond = 2.2973 E_angle = 1.0103 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8615 -E_coul = 27024.2921 E_long = -31744.3013 Press = 352.5576 -Volume = 11005.2270 +---------------- Step 1700000 ----- CPU = 18109.8650 (sec) ---------------- +TotEng = -3312.7003 KinEng = 646.9779 Temp = 299.7896 +PotEng = -3959.6782 E_bond = 0.6906 E_angle = 1.3606 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.0208 +E_coul = 27135.7167 E_long = -31786.4669 Press = -1129.7569 +Volume = 10958.1156 +---------------- Step 1705000 ----- CPU = 18161.5081 (sec) ---------------- +TotEng = -3323.8285 KinEng = 657.2653 Temp = 304.5565 +PotEng = -3981.0938 E_bond = 2.0704 E_angle = 1.1671 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 829.2906 +E_coul = 26977.1288 E_long = -31790.7508 Press = 1446.2015 +Volume = 10882.6129 +---------------- Step 1710000 ----- CPU = 18213.0575 (sec) ---------------- +TotEng = -3274.4148 KinEng = 676.8169 Temp = 313.6161 +PotEng = -3951.2318 E_bond = 1.1252 E_angle = 2.4424 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.4001 +E_coul = 27116.6674 E_long = -31788.8668 Press = 146.3964 +Volume = 10774.0321 +---------------- Step 1715000 ----- CPU = 18264.4859 (sec) ---------------- +TotEng = -3252.1210 KinEng = 668.3197 Temp = 309.6788 +PotEng = -3920.4407 E_bond = 1.9323 E_angle = 0.4069 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.4358 +E_coul = 27172.3130 E_long = -31793.5287 Press = -628.3011 +Volume = 10932.2719 +---------------- Step 1720000 ----- CPU = 18315.0288 (sec) ---------------- +TotEng = -3242.8527 KinEng = 669.9983 Temp = 310.4565 +PotEng = -3912.8510 E_bond = 0.1476 E_angle = 1.3900 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.4080 +E_coul = 27193.1396 E_long = -31788.9362 Press = -674.8252 +Volume = 10961.5179 +---------------- Step 1725000 ----- CPU = 18368.8997 (sec) ---------------- +TotEng = -3322.3053 KinEng = 655.2988 Temp = 303.6453 +PotEng = -3977.6041 E_bond = 0.8730 E_angle = 1.8536 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.0647 +E_coul = 27117.9082 E_long = -31792.3036 Press = -1388.2678 +Volume = 11060.6816 +---------------- Step 1730000 ----- CPU = 18423.1109 (sec) ---------------- +TotEng = -3306.1807 KinEng = 679.2604 Temp = 314.7483 +PotEng = -3985.4411 E_bond = 0.7739 E_angle = 1.7266 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.9302 +E_coul = 27060.2346 E_long = -31792.1063 Press = -138.0348 +Volume = 11033.6818 +---------------- Step 1735000 ----- CPU = 18476.8639 (sec) ---------------- +TotEng = -3359.6968 KinEng = 613.3346 Temp = 284.2003 +PotEng = -3973.0314 E_bond = 1.0144 E_angle = 2.6050 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.6328 +E_coul = 27039.5613 E_long = -31792.8448 Press = 354.0577 +Volume = 10917.8080 +---------------- Step 1740000 ----- CPU = 18532.3565 (sec) ---------------- +TotEng = -3388.7493 KinEng = 605.8861 Temp = 280.7489 +PotEng = -3994.6354 E_bond = 1.0143 E_angle = 1.1683 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9289 +E_coul = 27099.0210 E_long = -31791.7680 Press = -1296.7103 +Volume = 10870.7228 +---------------- Step 1745000 ----- CPU = 18588.2121 (sec) ---------------- +TotEng = -3327.1935 KinEng = 644.9392 Temp = 298.8450 +PotEng = -3972.1327 E_bond = 1.6627 E_angle = 0.6670 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.2742 +E_coul = 27093.2079 E_long = -31789.9446 Press = -679.6611 +Volume = 11114.1692 +---------------- Step 1750000 ----- CPU = 18643.6442 (sec) ---------------- +TotEng = -3347.1385 KinEng = 645.6972 Temp = 299.1962 +PotEng = -3992.8357 E_bond = 0.7850 E_angle = 1.7390 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9456 +E_coul = 27029.8443 E_long = -31790.1497 Press = 341.8915 +Volume = 10954.4278 +---------------- Step 1755000 ----- CPU = 18699.2108 (sec) ---------------- +TotEng = -3276.6502 KinEng = 615.9618 Temp = 285.4177 +PotEng = -3892.6120 E_bond = 0.7271 E_angle = 1.4203 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5495 +E_coul = 27187.0733 E_long = -31790.3821 Press = -872.2269 +Volume = 11257.3959 +---------------- Step 1760000 ----- CPU = 18754.5760 (sec) ---------------- +TotEng = -3297.6987 KinEng = 657.6338 Temp = 304.7272 +PotEng = -3955.3325 E_bond = 1.1294 E_angle = 1.5802 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6528 +E_coul = 27088.9945 E_long = -31792.6895 Press = 71.5447 +Volume = 10928.9075 +---------------- Step 1765000 ----- CPU = 18810.1922 (sec) ---------------- +TotEng = -3290.0237 KinEng = 644.4052 Temp = 298.5975 +PotEng = -3934.4289 E_bond = 0.5426 E_angle = 1.1324 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9828 +E_coul = 27131.1621 E_long = -31791.2488 Press = -98.9588 +Volume = 10815.6210 +---------------- Step 1770000 ----- CPU = 18866.7317 (sec) ---------------- +TotEng = -3329.4771 KinEng = 624.5322 Temp = 289.3890 +PotEng = -3954.0093 E_bond = 1.9477 E_angle = 0.6948 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.5080 +E_coul = 27068.6449 E_long = -31792.8048 Press = 753.0106 +Volume = 10806.7154 +---------------- Step 1775000 ----- CPU = 18923.3885 (sec) ---------------- +TotEng = -3274.6621 KinEng = 648.4586 Temp = 300.4757 +PotEng = -3923.1207 E_bond = 2.6352 E_angle = 1.0950 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.4640 +E_coul = 27082.3006 E_long = -31789.6154 Press = 723.8419 +Volume = 11264.8485 +---------------- Step 1780000 ----- CPU = 18978.4557 (sec) ---------------- +TotEng = -3266.3319 KinEng = 653.8646 Temp = 302.9807 +PotEng = -3920.1965 E_bond = 1.3937 E_angle = 0.8417 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.2531 +E_coul = 27112.6162 E_long = -31791.3012 Press = 906.5383 +Volume = 10712.4829 +---------------- Step 1785000 ----- CPU = 19033.5274 (sec) ---------------- +TotEng = -3378.2152 KinEng = 637.2503 Temp = 295.2821 +PotEng = -4015.4655 E_bond = 1.8033 E_angle = 0.9244 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7222 +E_coul = 27016.0261 E_long = -31791.9414 Press = 157.3787 +Volume = 10752.5320 +---------------- Step 1790000 ----- CPU = 19088.6986 (sec) ---------------- +TotEng = -3322.5138 KinEng = 640.0304 Temp = 296.5703 +PotEng = -3962.5442 E_bond = 0.6957 E_angle = 1.2998 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4697 +E_coul = 27069.2562 E_long = -31790.2656 Press = 339.0503 +Volume = 10868.4749 +---------------- Step 1795000 ----- CPU = 19143.4359 (sec) ---------------- +TotEng = -3336.6766 KinEng = 608.1201 Temp = 281.7841 +PotEng = -3944.7967 E_bond = 1.6059 E_angle = 0.6585 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4665 +E_coul = 27090.4087 E_long = -31788.9362 Press = 117.6091 +Volume = 10988.8150 adapt lambda = 0.9 q1 = -0.216 q2 = 0.054 ----------------- Step 1800000 ----- CPU = 9791.2685 (sec) ---------------- -TotEng = -3379.3908 KinEng = 634.7985 Temp = 294.1460 -PotEng = -4014.1893 E_bond = 2.4179 E_angle = 0.3965 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2167 -E_coul = 26961.5596 E_long = -31744.7800 Press = -49.4832 -Volume = 10941.0018 ----------------- Step 1805000 ----- CPU = 9817.5833 (sec) ---------------- -TotEng = -3243.2770 KinEng = 677.0118 Temp = 313.7064 -PotEng = -3920.2887 E_bond = 2.3630 E_angle = 1.4040 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.8503 -E_coul = 27033.0973 E_long = -31743.0033 Press = 1193.9034 -Volume = 10913.4504 ----------------- Step 1810000 ----- CPU = 9843.1415 (sec) ---------------- -TotEng = -3288.7390 KinEng = 672.7867 Temp = 311.7486 -PotEng = -3961.5257 E_bond = 1.9466 E_angle = 1.1726 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.9870 -E_coul = 27016.2302 E_long = -31743.8622 Press = 545.1610 -Volume = 10965.1848 ----------------- Step 1815000 ----- CPU = 9868.7161 (sec) ---------------- -TotEng = -3269.9450 KinEng = 646.6111 Temp = 299.6196 -PotEng = -3916.5561 E_bond = 1.6205 E_angle = 1.5431 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.7666 -E_coul = 27142.5356 E_long = -31741.0219 Press = -1339.4612 -Volume = 11202.6310 ----------------- Step 1820000 ----- CPU = 9894.3465 (sec) ---------------- -TotEng = -3294.4987 KinEng = 660.3231 Temp = 305.9734 -PotEng = -3954.8218 E_bond = 0.6606 E_angle = 1.4983 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6073 -E_coul = 27052.1608 E_long = -31740.7488 Press = -824.0696 -Volume = 11385.3813 ----------------- Step 1825000 ----- CPU = 9921.3560 (sec) ---------------- -TotEng = -3357.1672 KinEng = 631.8538 Temp = 292.7816 -PotEng = -3989.0210 E_bond = 1.7848 E_angle = 1.5751 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.3779 -E_coul = 26943.1130 E_long = -31740.8718 Press = 1065.9162 -Volume = 10859.5895 ----------------- Step 1830000 ----- CPU = 9949.0659 (sec) ---------------- -TotEng = -3305.3174 KinEng = 629.1116 Temp = 291.5109 -PotEng = -3934.4290 E_bond = 2.1808 E_angle = 0.9561 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.5322 -E_coul = 27060.8220 E_long = -31743.9202 Press = 346.1526 -Volume = 11077.0374 ----------------- Step 1835000 ----- CPU = 9976.3919 (sec) ---------------- -TotEng = -3266.6282 KinEng = 640.7885 Temp = 296.9216 -PotEng = -3907.4167 E_bond = 1.0553 E_angle = 2.3164 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.6001 -E_coul = 27150.7514 E_long = -31743.1400 Press = -441.8682 -Volume = 10824.3721 ----------------- Step 1840000 ----- CPU = 10003.6995 (sec) ---------------- -TotEng = -3356.9361 KinEng = 646.0339 Temp = 299.3522 -PotEng = -4002.9700 E_bond = 1.9056 E_angle = 1.5813 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4655 -E_coul = 26963.2706 E_long = -31741.1930 Press = 25.6501 -Volume = 11054.3835 ----------------- Step 1845000 ----- CPU = 10031.3645 (sec) ---------------- -TotEng = -3284.3593 KinEng = 629.3604 Temp = 291.6262 -PotEng = -3913.7197 E_bond = 0.9225 E_angle = 1.2858 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 666.6665 -E_coul = 27163.7650 E_long = -31746.3596 Press = -942.2594 -Volume = 10886.0566 ----------------- Step 1850000 ----- CPU = 10058.4903 (sec) ---------------- -TotEng = -3317.0569 KinEng = 630.2441 Temp = 292.0357 -PotEng = -3947.3010 E_bond = 0.2069 E_angle = 1.1203 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1931 -E_coul = 27072.5922 E_long = -31742.4135 Press = -239.6454 -Volume = 10949.3818 ----------------- Step 1855000 ----- CPU = 10085.5796 (sec) ---------------- -TotEng = -3340.7895 KinEng = 644.9918 Temp = 298.8693 -PotEng = -3985.7812 E_bond = 1.0922 E_angle = 1.0956 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4501 -E_coul = 27025.3692 E_long = -31744.7883 Press = -843.8049 -Volume = 11089.4619 ----------------- Step 1860000 ----- CPU = 10113.6354 (sec) ---------------- -TotEng = -3285.2091 KinEng = 687.2632 Temp = 318.4566 -PotEng = -3972.4723 E_bond = 0.5432 E_angle = 1.1415 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7270 -E_coul = 27038.7581 E_long = -31745.6421 Press = 303.1647 -Volume = 10741.2666 ----------------- Step 1865000 ----- CPU = 10140.7859 (sec) ---------------- -TotEng = -3318.3288 KinEng = 652.5997 Temp = 302.3946 -PotEng = -3970.9284 E_bond = 1.3815 E_angle = 0.5290 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5626 -E_coul = 27014.1152 E_long = -31741.5168 Press = 260.2012 -Volume = 10941.6639 ----------------- Step 1870000 ----- CPU = 10168.9779 (sec) ---------------- -TotEng = -3289.2074 KinEng = 625.7927 Temp = 289.9730 -PotEng = -3915.0001 E_bond = 2.4189 E_angle = 0.8856 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.8424 -E_coul = 27137.8120 E_long = -31742.9591 Press = -1060.2243 -Volume = 10947.4942 ----------------- Step 1875000 ----- CPU = 10196.2845 (sec) ---------------- -TotEng = -3323.8430 KinEng = 648.7087 Temp = 300.5916 -PotEng = -3972.5517 E_bond = 0.9281 E_angle = 1.5645 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1121 -E_coul = 27008.5536 E_long = -31742.7100 Press = 562.7126 -Volume = 10841.0076 ----------------- Step 1880000 ----- CPU = 10223.4917 (sec) ---------------- -TotEng = -3238.7717 KinEng = 665.2029 Temp = 308.2345 -PotEng = -3903.9746 E_bond = 0.4454 E_angle = 1.9702 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1218 -E_coul = 27113.6341 E_long = -31741.1461 Press = 22.3276 -Volume = 10961.3074 ----------------- Step 1885000 ----- CPU = 10251.1553 (sec) ---------------- -TotEng = -3358.9538 KinEng = 626.4589 Temp = 290.2818 -PotEng = -3985.4128 E_bond = 1.0038 E_angle = 3.3602 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6881 -E_coul = 26992.8801 E_long = -31740.3449 Press = -341.3890 -Volume = 11156.7850 ----------------- Step 1890000 ----- CPU = 10278.4971 (sec) ---------------- -TotEng = -3256.3073 KinEng = 642.4937 Temp = 297.7118 -PotEng = -3898.8010 E_bond = 2.0823 E_angle = 1.7688 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9975 -E_coul = 27099.7756 E_long = -31741.4252 Press = -6.0569 -Volume = 11178.2326 ----------------- Step 1895000 ----- CPU = 10305.6658 (sec) ---------------- -TotEng = -3326.4808 KinEng = 623.8377 Temp = 289.0671 -PotEng = -3950.3184 E_bond = 1.0581 E_angle = 2.3904 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.8927 -E_coul = 27059.1936 E_long = -31742.8532 Press = -204.6965 -Volume = 11000.5409 +---------------- Step 1800000 ----- CPU = 19199.3835 (sec) ---------------- +TotEng = -3322.2883 KinEng = 644.8187 Temp = 298.7891 +PotEng = -3967.1070 E_bond = 2.2502 E_angle = 1.1726 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.6611 +E_coul = 27091.6190 E_long = -31789.8099 Press = -575.4668 +Volume = 11192.0938 +---------------- Step 1805000 ----- CPU = 19250.2096 (sec) ---------------- +TotEng = -3331.5572 KinEng = 675.4762 Temp = 312.9949 +PotEng = -4007.0335 E_bond = 1.2132 E_angle = 1.8211 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3254 +E_coul = 27009.5371 E_long = -31789.9303 Press = 265.2244 +Volume = 10989.0978 +---------------- Step 1810000 ----- CPU = 19300.5224 (sec) ---------------- +TotEng = -3293.5318 KinEng = 630.8199 Temp = 292.3025 +PotEng = -3924.3517 E_bond = 1.6906 E_angle = 1.5631 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.0141 +E_coul = 27163.6752 E_long = -31793.2946 Press = -334.5147 +Volume = 10926.6733 +---------------- Step 1815000 ----- CPU = 19352.4789 (sec) ---------------- +TotEng = -3325.0610 KinEng = 665.0723 Temp = 308.1740 +PotEng = -3990.1333 E_bond = 2.2613 E_angle = 1.0775 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.7987 +E_coul = 26994.2884 E_long = -31794.5592 Press = 995.4849 +Volume = 10916.2575 +---------------- Step 1820000 ----- CPU = 19403.7416 (sec) ---------------- +TotEng = -3282.2190 KinEng = 669.3295 Temp = 310.1467 +PotEng = -3951.5486 E_bond = 2.5296 E_angle = 0.9864 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8659 +E_coul = 27087.9483 E_long = -31789.8787 Press = 198.3388 +Volume = 10956.1872 +---------------- Step 1825000 ----- CPU = 19458.2596 (sec) ---------------- +TotEng = -3306.3932 KinEng = 629.5901 Temp = 291.7326 +PotEng = -3935.9832 E_bond = 1.3028 E_angle = 1.4050 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.1585 +E_coul = 27151.8287 E_long = -31791.6783 Press = -649.0493 +Volume = 10984.7713 +---------------- Step 1830000 ----- CPU = 19511.8855 (sec) ---------------- +TotEng = -3297.6912 KinEng = 625.6081 Temp = 289.8875 +PotEng = -3923.2994 E_bond = 2.4514 E_angle = 2.3919 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.7543 +E_coul = 27147.6452 E_long = -31788.5422 Press = -679.0393 +Volume = 11145.8662 +---------------- Step 1835000 ----- CPU = 19567.7877 (sec) ---------------- +TotEng = -3258.5376 KinEng = 665.3241 Temp = 308.2907 +PotEng = -3923.8617 E_bond = 0.3735 E_angle = 2.0892 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.8099 +E_coul = 27148.7783 E_long = -31790.9126 Press = -367.6958 +Volume = 11062.9408 +---------------- Step 1840000 ----- CPU = 19622.1092 (sec) ---------------- +TotEng = -3372.2423 KinEng = 628.3054 Temp = 291.1374 +PotEng = -4000.5477 E_bond = 1.5446 E_angle = 1.6138 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.4700 +E_coul = 27076.3758 E_long = -31791.5518 Press = -1674.1737 +Volume = 11210.8184 +---------------- Step 1845000 ----- CPU = 19676.1766 (sec) ---------------- +TotEng = -3311.3068 KinEng = 631.1882 Temp = 292.4731 +PotEng = -3942.4950 E_bond = 2.3151 E_angle = 2.4487 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.6270 +E_coul = 27093.5772 E_long = -31790.4630 Press = 555.3846 +Volume = 10745.3857 +---------------- Step 1850000 ----- CPU = 19730.7234 (sec) ---------------- +TotEng = -3255.0581 KinEng = 632.0383 Temp = 292.8671 +PotEng = -3887.0964 E_bond = 2.7011 E_angle = 3.1860 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0016 +E_coul = 27195.7282 E_long = -31791.7133 Press = 46.7816 +Volume = 10793.5876 +---------------- Step 1855000 ----- CPU = 19785.3593 (sec) ---------------- +TotEng = -3228.0813 KinEng = 700.9227 Temp = 324.7860 +PotEng = -3929.0041 E_bond = 2.3448 E_angle = 1.2971 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.0898 +E_coul = 27143.5019 E_long = -31791.2377 Press = -217.8837 +Volume = 10981.3532 +---------------- Step 1860000 ----- CPU = 19840.5346 (sec) ---------------- +TotEng = -3305.5454 KinEng = 656.4649 Temp = 304.1856 +PotEng = -3962.0102 E_bond = 0.1528 E_angle = 2.0725 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7038 +E_coul = 27080.4405 E_long = -31792.3797 Press = -233.5903 +Volume = 11335.9596 +---------------- Step 1865000 ----- CPU = 19895.6350 (sec) ---------------- +TotEng = -3309.8912 KinEng = 617.3538 Temp = 286.0627 +PotEng = -3927.2451 E_bond = 1.9476 E_angle = 0.5019 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.1526 +E_coul = 27091.6185 E_long = -31790.4656 Press = 1081.0827 +Volume = 10906.8730 +---------------- Step 1870000 ----- CPU = 19950.1785 (sec) ---------------- +TotEng = -3291.6042 KinEng = 644.7552 Temp = 298.7597 +PotEng = -3936.3594 E_bond = 2.6103 E_angle = 2.2048 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.2250 +E_coul = 27158.0482 E_long = -31790.4478 Press = -764.6782 +Volume = 10932.2823 +---------------- Step 1875000 ----- CPU = 20005.2821 (sec) ---------------- +TotEng = -3286.1040 KinEng = 639.5459 Temp = 296.3458 +PotEng = -3925.6499 E_bond = 1.1864 E_angle = 0.6467 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.7828 +E_coul = 27109.1453 E_long = -31788.4111 Press = 554.2202 +Volume = 10934.5660 +---------------- Step 1880000 ----- CPU = 20060.0758 (sec) ---------------- +TotEng = -3349.3301 KinEng = 678.7482 Temp = 314.5110 +PotEng = -4028.0783 E_bond = 2.4430 E_angle = 1.4514 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.7600 +E_coul = 27000.0443 E_long = -31791.7769 Press = -180.9213 +Volume = 10814.8313 +---------------- Step 1885000 ----- CPU = 20116.9046 (sec) ---------------- +TotEng = -3314.6077 KinEng = 635.0932 Temp = 294.2826 +PotEng = -3949.7009 E_bond = 1.3870 E_angle = 0.6834 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7500 +E_coul = 27080.7758 E_long = -31789.2971 Press = -320.0504 +Volume = 11317.6137 +---------------- Step 1890000 ----- CPU = 20170.5761 (sec) ---------------- +TotEng = -3359.1960 KinEng = 637.5678 Temp = 295.4293 +PotEng = -3996.7639 E_bond = 1.6420 E_angle = 0.6679 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.6354 +E_coul = 26980.1417 E_long = -31789.8509 Press = 1102.6032 +Volume = 10822.5687 +---------------- Step 1895000 ----- CPU = 20224.7723 (sec) ---------------- +TotEng = -3285.3876 KinEng = 660.1217 Temp = 305.8800 +PotEng = -3945.5093 E_bond = 1.6829 E_angle = 3.1903 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9204 +E_coul = 27093.8635 E_long = -31791.1664 Press = 196.3861 +Volume = 10878.7510 adapt lambda = 0.95 q1 = -0.228 q2 = 0.057 ----------------- Step 1900000 ----- CPU = 10333.0875 (sec) ---------------- -TotEng = -3286.5760 KinEng = 643.2971 Temp = 298.0840 -PotEng = -3929.8731 E_bond = 2.6296 E_angle = 1.2645 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5589 -E_coul = 27035.8737 E_long = -31743.1998 Press = 341.1625 -Volume = 11290.1659 ----------------- Step 1905000 ----- CPU = 10358.5609 (sec) ---------------- -TotEng = -3335.2520 KinEng = 643.3897 Temp = 298.1270 -PotEng = -3978.6418 E_bond = 1.0212 E_angle = 1.7510 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8608 -E_coul = 26995.5657 E_long = -31742.8404 Press = 156.5481 -Volume = 11193.3603 ----------------- Step 1910000 ----- CPU = 10384.3989 (sec) ---------------- -TotEng = -3306.2299 KinEng = 650.8127 Temp = 301.5665 -PotEng = -3957.0426 E_bond = 0.7387 E_angle = 0.2715 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.8204 -E_coul = 27072.0316 E_long = -31741.9047 Press = -484.2644 -Volume = 11034.2901 ----------------- Step 1915000 ----- CPU = 10410.9007 (sec) ---------------- -TotEng = -3317.4912 KinEng = 643.2238 Temp = 298.0501 -PotEng = -3960.7149 E_bond = 1.9383 E_angle = 0.7984 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5727 -E_coul = 27027.1108 E_long = -31743.1351 Press = 428.8970 -Volume = 10889.7679 ----------------- Step 1920000 ----- CPU = 10436.3189 (sec) ---------------- -TotEng = -3340.3485 KinEng = 667.9981 Temp = 309.5297 -PotEng = -4008.3466 E_bond = 1.0302 E_angle = 1.0005 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0416 -E_coul = 26977.9457 E_long = -31746.3646 Press = -382.9745 -Volume = 11102.5727 ----------------- Step 1925000 ----- CPU = 10463.4830 (sec) ---------------- -TotEng = -3338.7049 KinEng = 650.0032 Temp = 301.1915 -PotEng = -3988.7082 E_bond = 1.0602 E_angle = 2.6289 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.3349 -E_coul = 26981.5269 E_long = -31745.2591 Press = 105.8041 -Volume = 11051.4039 ----------------- Step 1930000 ----- CPU = 10491.1010 (sec) ---------------- -TotEng = -3260.9994 KinEng = 681.0387 Temp = 315.5724 -PotEng = -3942.0382 E_bond = 1.0075 E_angle = 0.9071 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.6381 -E_coul = 27078.5238 E_long = -31743.1147 Press = -299.4053 -Volume = 11214.4700 ----------------- Step 1935000 ----- CPU = 10518.6420 (sec) ---------------- -TotEng = -3340.8805 KinEng = 618.2927 Temp = 286.4978 -PotEng = -3959.1732 E_bond = 2.4971 E_angle = 1.0722 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.0732 -E_coul = 27076.0920 E_long = -31743.9077 Press = -1151.8788 -Volume = 11297.6871 ----------------- Step 1940000 ----- CPU = 10545.6826 (sec) ---------------- -TotEng = -3392.1657 KinEng = 601.9735 Temp = 278.9360 -PotEng = -3994.1392 E_bond = 1.0026 E_angle = 1.5529 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.1434 -E_coul = 26923.6039 E_long = -31743.4419 Press = 1050.3245 -Volume = 10961.5176 ----------------- Step 1945000 ----- CPU = 10573.2635 (sec) ---------------- -TotEng = -3283.1055 KinEng = 648.3857 Temp = 300.4419 -PotEng = -3931.4912 E_bond = 1.7477 E_angle = 1.8281 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.3915 -E_coul = 27079.2444 E_long = -31742.7029 Press = -382.5958 -Volume = 11102.1756 ----------------- Step 1950000 ----- CPU = 10600.5235 (sec) ---------------- -TotEng = -3335.5167 KinEng = 646.5703 Temp = 299.6007 -PotEng = -3982.0870 E_bond = 1.8976 E_angle = 1.2972 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.3831 -E_coul = 27018.7868 E_long = -31745.4516 Press = -149.1582 -Volume = 11075.7371 ----------------- Step 1955000 ----- CPU = 10628.4446 (sec) ---------------- -TotEng = -3325.8108 KinEng = 651.1010 Temp = 301.7001 -PotEng = -3976.9118 E_bond = 1.9090 E_angle = 1.6890 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.0158 -E_coul = 27022.0533 E_long = -31742.5789 Press = -206.1182 -Volume = 10835.7466 ----------------- Step 1960000 ----- CPU = 10655.8437 (sec) ---------------- -TotEng = -3282.0081 KinEng = 666.0533 Temp = 308.6285 -PotEng = -3948.0613 E_bond = 2.0002 E_angle = 1.0239 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3049 -E_coul = 27040.9441 E_long = -31745.3344 Press = 303.2342 -Volume = 10961.4636 ----------------- Step 1965000 ----- CPU = 10683.0161 (sec) ---------------- -TotEng = -3304.4436 KinEng = 630.6296 Temp = 292.2143 -PotEng = -3935.0732 E_bond = 3.0289 E_angle = 1.1694 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.6839 -E_coul = 27095.4008 E_long = -31743.3563 Press = -362.8599 -Volume = 11024.9603 ----------------- Step 1970000 ----- CPU = 10710.9085 (sec) ---------------- -TotEng = -3228.0151 KinEng = 672.7845 Temp = 311.7476 -PotEng = -3900.7996 E_bond = 2.5756 E_angle = 2.0596 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0687 -E_coul = 27135.8541 E_long = -31744.3575 Press = -818.9083 -Volume = 11435.8073 ----------------- Step 1975000 ----- CPU = 10737.4692 (sec) ---------------- -TotEng = -3293.3720 KinEng = 644.3172 Temp = 298.5567 -PotEng = -3937.6892 E_bond = 1.0889 E_angle = 1.3523 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.7819 -E_coul = 27037.1773 E_long = -31742.0896 Press = 762.6747 -Volume = 10867.2982 ----------------- Step 1980000 ----- CPU = 10764.6985 (sec) ---------------- -TotEng = -3308.3514 KinEng = 656.2095 Temp = 304.0673 -PotEng = -3964.5609 E_bond = 0.4677 E_angle = 0.5559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.3085 -E_coul = 27069.7261 E_long = -31743.6190 Press = -708.3417 -Volume = 10918.0695 ----------------- Step 1985000 ----- CPU = 10791.5298 (sec) ---------------- -TotEng = -3337.5572 KinEng = 613.3267 Temp = 284.1967 -PotEng = -3950.8840 E_bond = 1.0137 E_angle = 0.3443 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.6725 -E_coul = 27085.3336 E_long = -31744.2481 Press = -396.2724 -Volume = 10830.1771 ----------------- Step 1990000 ----- CPU = 10818.4978 (sec) ---------------- -TotEng = -3301.7712 KinEng = 622.2473 Temp = 288.3302 -PotEng = -3924.0185 E_bond = 1.3911 E_angle = 1.2138 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4093 -E_coul = 27063.2397 E_long = -31742.2724 Press = 933.0119 -Volume = 10707.9977 ----------------- Step 1995000 ----- CPU = 10845.5833 (sec) ---------------- -TotEng = -3283.5610 KinEng = 674.8298 Temp = 312.6953 -PotEng = -3958.3907 E_bond = 3.4280 E_angle = 1.6842 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0602 -E_coul = 27030.2554 E_long = -31744.8187 Press = -172.7393 -Volume = 11183.7111 +---------------- Step 1900000 ----- CPU = 20279.2214 (sec) ---------------- +TotEng = -3362.4808 KinEng = 647.9959 Temp = 300.2613 +PotEng = -4010.4768 E_bond = 1.2736 E_angle = 1.7170 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.1522 +E_coul = 26972.3320 E_long = -31790.9516 Press = 766.1969 +Volume = 10997.4042 +---------------- Step 1905000 ----- CPU = 20330.4741 (sec) ---------------- +TotEng = -3306.9838 KinEng = 629.6032 Temp = 291.7387 +PotEng = -3936.5870 E_bond = 0.3018 E_angle = 1.5258 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 822.2542 +E_coul = 27030.0757 E_long = -31790.7446 Press = 1726.0859 +Volume = 10974.1449 +---------------- Step 1910000 ----- CPU = 20382.1084 (sec) ---------------- +TotEng = -3287.2838 KinEng = 631.4419 Temp = 292.5907 +PotEng = -3918.7257 E_bond = 1.3295 E_angle = 1.1139 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.9863 +E_coul = 27181.9938 E_long = -31794.1491 Press = -920.1722 +Volume = 11135.4953 +---------------- Step 1915000 ----- CPU = 20433.5396 (sec) ---------------- +TotEng = -3352.6030 KinEng = 650.8655 Temp = 301.5910 +PotEng = -4003.4686 E_bond = 0.5061 E_angle = 1.3567 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.8934 +E_coul = 27030.9060 E_long = -31791.1307 Press = 26.3380 +Volume = 10850.7227 +---------------- Step 1920000 ----- CPU = 20484.2815 (sec) ---------------- +TotEng = -3326.4242 KinEng = 623.6691 Temp = 288.9890 +PotEng = -3950.0932 E_bond = 1.8228 E_angle = 1.0279 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.4775 +E_coul = 27128.2318 E_long = -31790.6533 Press = -763.5272 +Volume = 10833.5817 +---------------- Step 1925000 ----- CPU = 20539.2343 (sec) ---------------- +TotEng = -3327.6005 KinEng = 640.4038 Temp = 296.7434 +PotEng = -3968.0043 E_bond = 2.5733 E_angle = 1.6854 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.0067 +E_coul = 27009.8061 E_long = -31791.0758 Press = 1748.7126 +Volume = 10690.5979 +---------------- Step 1930000 ----- CPU = 20593.4753 (sec) ---------------- +TotEng = -3302.7293 KinEng = 661.4599 Temp = 306.5001 +PotEng = -3964.1892 E_bond = 2.0007 E_angle = 2.2530 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.9477 +E_coul = 27046.0816 E_long = -31789.4721 Press = 454.3769 +Volume = 11026.6120 +---------------- Step 1935000 ----- CPU = 20647.9552 (sec) ---------------- +TotEng = -3296.8627 KinEng = 666.8006 Temp = 308.9748 +PotEng = -3963.6633 E_bond = 0.5899 E_angle = 2.6004 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.2467 +E_coul = 27130.6974 E_long = -31792.7977 Press = -982.2903 +Volume = 11021.2084 +---------------- Step 1940000 ----- CPU = 20703.4394 (sec) ---------------- +TotEng = -3305.9536 KinEng = 664.3945 Temp = 307.8599 +PotEng = -3970.3480 E_bond = 0.7778 E_angle = 1.8617 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3457 +E_coul = 27088.6582 E_long = -31792.9914 Press = -196.4438 +Volume = 10934.9429 +---------------- Step 1945000 ----- CPU = 20757.8701 (sec) ---------------- +TotEng = -3231.1973 KinEng = 670.3186 Temp = 310.6050 +PotEng = -3901.5158 E_bond = 0.8548 E_angle = 1.9385 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4762 +E_coul = 27174.5381 E_long = -31791.3234 Press = 151.6923 +Volume = 10766.4451 +---------------- Step 1950000 ----- CPU = 20812.9245 (sec) ---------------- +TotEng = -3380.7645 KinEng = 619.8127 Temp = 287.2021 +PotEng = -4000.5772 E_bond = 2.2258 E_angle = 3.0281 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.4905 +E_coul = 27007.2287 E_long = -31787.5503 Press = 284.0721 +Volume = 10858.0334 +---------------- Step 1955000 ----- CPU = 20868.8346 (sec) ---------------- +TotEng = -3285.9462 KinEng = 672.1361 Temp = 311.4471 +PotEng = -3958.0823 E_bond = 1.5151 E_angle = 1.4947 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.4918 +E_coul = 27155.9675 E_long = -31788.5513 Press = -1205.8872 +Volume = 10956.1558 +---------------- Step 1960000 ----- CPU = 20923.2616 (sec) ---------------- +TotEng = -3379.6935 KinEng = 647.8527 Temp = 300.1950 +PotEng = -4027.5462 E_bond = 0.4463 E_angle = 1.2530 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 839.3072 +E_coul = 26924.9339 E_long = -31793.4866 Press = 1192.2753 +Volume = 11064.9333 +---------------- Step 1965000 ----- CPU = 20979.3504 (sec) ---------------- +TotEng = -3302.5080 KinEng = 665.0739 Temp = 308.1747 +PotEng = -3967.5819 E_bond = 0.8154 E_angle = 1.8899 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.5320 +E_coul = 27118.5190 E_long = -31791.3381 Press = -387.5765 +Volume = 10685.9394 +---------------- Step 1970000 ----- CPU = 21034.2750 (sec) ---------------- +TotEng = -3310.6777 KinEng = 645.2407 Temp = 298.9846 +PotEng = -3955.9184 E_bond = 0.9583 E_angle = 1.7708 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.8729 +E_coul = 27027.3538 E_long = -31791.8742 Press = 1721.5893 +Volume = 10838.1513 +---------------- Step 1975000 ----- CPU = 21088.6399 (sec) ---------------- +TotEng = -3293.8396 KinEng = 626.2409 Temp = 290.1807 +PotEng = -3920.0805 E_bond = 2.3576 E_angle = 1.1591 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.0276 +E_coul = 27120.6063 E_long = -31790.2310 Press = 355.8617 +Volume = 11018.1056 +---------------- Step 1980000 ----- CPU = 21142.4114 (sec) ---------------- +TotEng = -3300.3645 KinEng = 641.3931 Temp = 297.2018 +PotEng = -3941.7577 E_bond = 1.6449 E_angle = 1.4160 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1227 +E_coul = 27088.7628 E_long = -31789.7041 Press = 475.5298 +Volume = 11011.3058 +---------------- Step 1985000 ----- CPU = 21197.3911 (sec) ---------------- +TotEng = -3311.5709 KinEng = 653.2603 Temp = 302.7007 +PotEng = -3964.8312 E_bond = 1.0840 E_angle = 1.5903 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4697 +E_coul = 27042.8036 E_long = -31791.7788 Press = 839.8090 +Volume = 10876.5021 +---------------- Step 1990000 ----- CPU = 21251.0609 (sec) ---------------- +TotEng = -3294.9736 KinEng = 661.1827 Temp = 306.3717 +PotEng = -3956.1562 E_bond = 0.7249 E_angle = 1.7686 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.2246 +E_coul = 27046.5113 E_long = -31791.3855 Press = 598.7694 +Volume = 11098.6755 +---------------- Step 1995000 ----- CPU = 21297.3527 (sec) ---------------- +TotEng = -3304.1568 KinEng = 656.7897 Temp = 304.3361 +PotEng = -3960.9466 E_bond = 0.8095 E_angle = 1.3723 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.3227 +E_coul = 27024.8726 E_long = -31791.3235 Press = 1007.3072 +Volume = 11109.8619 adapt lambda = 1 q1 = -0.24 q2 = 0.06 ----------------- Step 2000000 ----- CPU = 10872.2862 (sec) ---------------- -TotEng = -3318.4521 KinEng = 662.2996 Temp = 306.8892 -PotEng = -3980.7517 E_bond = 4.7589 E_angle = 3.3067 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.7976 -E_coul = 26983.6971 E_long = -31743.3120 Press = 217.9291 -Volume = 10848.0624 -Loop time of 10872.3 on 12 procs (12 MPI x 1 OpenMP) for 2000000 steps with 1085 atoms +---------------- Step 2000000 ----- CPU = 21347.0784 (sec) ---------------- +TotEng = -3266.6707 KinEng = 643.9110 Temp = 298.3685 +PotEng = -3910.5817 E_bond = 0.6121 E_angle = 0.9900 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.2896 +E_coul = 27197.9879 E_long = -31790.4612 Press = -864.6034 +Volume = 11142.0630 +Loop time of 21347.1 on 8 procs for 2000000 steps with 1085 atoms -Pair time (%) = 7345.53 (67.562) -Bond time (%) = 1.49135 (0.013717) -Kspce time (%) = 1752.17 (16.1159) -Neigh time (%) = 139.617 (1.28416) -Comm time (%) = 620.641 (5.70847) -Outpt time (%) = 0.0644385 (0.000592686) -Other time (%) = 1012.77 (9.31518) +Performance: 8.095 ns/day, 2.965 hours/ns, 93.690 timesteps/s +98.0% CPU use with 8 MPI tasks x 1 OpenMP threads -Nlocal: 90.4167 ave 105 max 79 min -Histogram: 2 0 0 2 4 2 1 0 0 1 -Nghost: 3971.75 ave 4040 max 3921 min -Histogram: 2 1 1 1 3 0 2 1 0 1 -Neighs: 34779.7 ave 39707 max 29889 min -Histogram: 1 1 1 0 1 5 1 1 0 1 +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 14188 | 15828 | 17343 | 809.8 | 74.15 +Bond | 2.2888 | 2.629 | 2.9858 | 14.2 | 0.01 +Kspace | 2149.7 | 3667.8 | 5309.2 |1684.3 | 17.18 +Neigh | 330.99 | 331.12 | 331.22 | 0.5 | 1.55 +Comm | 523.3 | 539.24 | 623.15 | 137.0 | 2.53 +Output | 0.097643 | 0.09904 | 0.10756 | 1.0 | 0.00 +Modify | 624.92 | 855.63 | 897.23 | 299.0 | 4.01 +Other | | 122.8 | | | 0.58 -Total # of neighbors = 417356 -Ave neighs/atom = 384.66 -Ave special neighs/atom = 2.00922 -Neighbor list builds = 80940 +Nlocal: 135.625 ave 142 max 128 min +Histogram: 1 0 1 0 0 3 0 2 0 1 +Nghost: 4260.00 ave 4302 max 4218 min +Histogram: 1 1 0 0 1 2 2 0 0 1 +Neighs: 1.25000 ave 6 max 0 min +Histogram: 6 0 0 0 0 0 1 0 0 1 + +Total # of neighbors = 10 +Ave neighs/atom = 0.0092165899 +Ave special neighs/atom = 2.0092166 +Neighbor list builds = 80961 Dangerous builds = 0 # write_restart restart.*.lmp write_data data.*.lmp +System init for write_data ... PPPM initialization ... extracting TIP4P info from pair style - G vector (1/distance) = 0.28598 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.28527745 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0144038 - estimated relative force accuracy = 4.33768e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2352 450 + estimated absolute RMS force accuracy = 0.014795836 + estimated relative force accuracy = 4.4557221e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2744 512 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.25 + ghost atom cutoff = 12.25 + binsize = 6.125, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Total wall time: 6:12:38 diff --git a/examples/USER/fep/CH4hyd/fep10/fep10.fep b/examples/USER/fep/CH4hyd/fep10/fep10.fep new file mode 100644 index 0000000000..6161d480fe --- /dev/null +++ b/examples/USER/fep/CH4hyd/fep10/fep10.fep @@ -0,0 +1,22 @@ +# Time-averaged data for fix FEP +# TimeStep c_FEP[1] c_FEP[2] +100000 0.164483 0.761032 +200000 0.144176 0.78868 +300000 0.121538 0.821346 +400000 0.110912 0.839373 +500000 0.0877711 0.878701 +600000 0.0772824 0.894786 +700000 0.0599042 0.925429 +800000 0.0482336 0.952282 +900000 0.0235244 1.01104 +1000000 0.00669003 1.04034 +1100000 -0.0480557 1.23998 +1200000 -0.0394403 1.18336 +1300000 -0.183572 1.60602 +1400000 -0.18772 1.65213 +1500000 -0.288544 2.10261 +1600000 -0.407147 2.74905 +1700000 -0.426655 2.4725 +1800000 -0.444789 2.2147 +1900000 -0.209718 1.45201 +2000000 -0.0696584 1.13166 diff --git a/examples/USER/fep/CH4hyd/fep10/fep10.lmp b/examples/USER/fep/CH4hyd/fep10/fep10.lmp deleted file mode 100644 index 2c459da8d5..0000000000 --- a/examples/USER/fep/CH4hyd/fep10/fep10.lmp +++ /dev/null @@ -1,22 +0,0 @@ -# Time-averaged data for fix FEP -# TimeStep c_FEP[1] c_FEP[2] -100000 0.160455 0.766272 -200000 0.141912 0.791902 -300000 0.119585 0.824744 -400000 0.104694 0.847809 -500000 0.0917124 0.869318 -600000 0.0859541 0.881974 -700000 0.0666319 0.920268 -800000 0.0428654 0.965893 -900000 0.0240106 0.999889 -1000000 0.0294147 0.997671 -1100000 -0.0214947 1.11583 -1200000 -0.0543642 1.23078 -1300000 -0.0665772 1.25986 -1400000 -0.196675 1.66521 -1500000 -0.341037 2.39926 -1600000 -0.480217 2.97287 -1700000 -0.405599 2.36311 -1800000 -0.415165 2.12414 -1900000 -0.229669 1.49644 -2000000 -0.0838847 1.15743 diff --git a/examples/USER/fep/CH4hyd/fep10/in.fep10.lmp b/examples/USER/fep/CH4hyd/fep10/in.fep10.lmp index b79d1b381c..82564bc099 100644 --- a/examples/USER/fep/CH4hyd/fep10/in.fep10.lmp +++ b/examples/USER/fep/CH4hyd/fep10/in.fep10.lmp @@ -71,7 +71,7 @@ compute FEP all fep ${TK} & atom charge 1 v_dq1 & atom charge 2 v_dq2 -fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fep10.lmp +fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fep10.fep dump TRAJ all custom 20000 dump.lammpstrj id mol type element x y z ix iy iz dump_modify TRAJ element C H O H diff --git a/examples/USER/fep/CH4hyd/fep10/log.lammps b/examples/USER/fep/CH4hyd/fep10/log.lammps index e4f5ae7a05..9904c8e849 100644 --- a/examples/USER/fep/CH4hyd/fep10/log.lammps +++ b/examples/USER/fep/CH4hyd/fep10/log.lammps @@ -1,5 +1,5 @@ -LAMMPS (21 Jan 2015) -WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:89) +LAMMPS (24 Dec 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # created by fftool @@ -15,8 +15,9 @@ angle_style harmonic special_bonds lj/coul 0.0 0.0 0.5 read_data data.lmp - orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438) - 2 by 2 by 3 MPI processor grid +Reading data file ... + orthogonal box = (-13.443762 -13.443762 -13.443762) to (13.443762 13.443762 13.443762) + 2 by 2 by 2 MPI processor grid reading atoms ... 1085 atoms scanning bonds ... @@ -27,10 +28,15 @@ read_data data.lmp 724 bonds reading angles ... 366 angles - 4 = max # of 1-2 neighbors - 3 = max # of 1-3 neighbors - 3 = max # of 1-4 neighbors - 4 = max # of special neighbors +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0.5 + special bond factors coul: 0 0 0.5 + 4 = max # of 1-2 neighbors + 3 = max # of 1-3 neighbors + 3 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.010 seconds pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0 pair_modify tail no @@ -52,10 +58,11 @@ variable TK equal 300.0 variable PBAR equal 1.0 fix SHAKE all shake 0.0001 20 0 b 2 a 2 - 0 = # of size 2 clusters - 0 = # of size 3 clusters - 0 = # of size 4 clusters - 360 = # of frozen angles + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 360 = # of frozen angles + find clusters CPU = 0.000 seconds neighbor 2.0 bin @@ -76,161 +83,191 @@ fix TPSTAT all npt temp 300 300 100 iso 1 1 1000 run 100000 PPPM initialization ... extracting TIP4P info from pair style - G vector (1/distance) = 0.270215 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.27021504 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0258727 - estimated relative force accuracy = 7.7915e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2352 450 -Memory usage per processor = 8.39864 Mbytes + estimated absolute RMS force accuracy = 0.025872736 + estimated relative force accuracy = 7.7914976e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2744 512 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.25 + ghost atom cutoff = 12.25 + binsize = 6.125, bins = 5 5 5 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, 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) = 10.96 | 10.97 | 10.97 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- TotEng = 546.3302 KinEng = 647.4319 Temp = 300.0000 PotEng = -101.1018 E_bond = 0.0000 E_angle = 0.1685 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -205.3630 -E_coul = 29920.6270 E_long = -29816.5343 Press = 41.1133 +E_coul = 29920.6270 E_long = -29816.5343 Press = 788.9178 Volume = 19438.0383 ----------------- Step 5000 ----- CPU = 22.3901 (sec) ---------------- -TotEng = -3316.4316 KinEng = 623.1278 Temp = 288.7382 -PotEng = -3939.5594 E_bond = 0.1693 E_angle = 0.2581 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.9929 -E_coul = 25316.1040 E_long = -30014.0838 Press = 540.7119 -Volume = 11104.7452 ----------------- Step 10000 ----- CPU = 47.3201 (sec) ---------------- -TotEng = -3224.3628 KinEng = 653.7483 Temp = 302.9268 -PotEng = -3878.1111 E_bond = 0.1573 E_angle = 1.5144 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3872 -E_coul = 25372.9550 E_long = -30015.1250 Press = 1009.3629 -Volume = 10939.1073 ----------------- Step 15000 ----- CPU = 72.8182 (sec) ---------------- -TotEng = -3292.4611 KinEng = 659.8552 Temp = 305.7566 -PotEng = -3952.3163 E_bond = 0.5982 E_angle = 1.6458 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.6684 -E_coul = 25351.9656 E_long = -30015.1943 Press = -490.4125 -Volume = 10997.7631 ----------------- Step 20000 ----- CPU = 98.2837 (sec) ---------------- -TotEng = -3343.7854 KinEng = 614.3380 Temp = 284.6653 -PotEng = -3958.1233 E_bond = 0.3914 E_angle = 2.4294 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.4495 -E_coul = 25293.3537 E_long = -30016.7473 Press = 696.4156 -Volume = 10830.9578 ----------------- Step 25000 ----- CPU = 123.7074 (sec) ---------------- -TotEng = -3308.6862 KinEng = 663.9969 Temp = 307.6757 -PotEng = -3972.6831 E_bond = 0.4260 E_angle = 3.4304 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.9193 -E_coul = 25281.4913 E_long = -30016.9502 Press = 386.7389 -Volume = 10882.6818 ----------------- Step 30000 ----- CPU = 148.9579 (sec) ---------------- -TotEng = -3254.4795 KinEng = 673.2215 Temp = 311.9501 -PotEng = -3927.7010 E_bond = 0.5783 E_angle = 2.9832 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9234 -E_coul = 25358.7459 E_long = -30013.9319 Press = -125.2928 -Volume = 11127.8165 ----------------- Step 35000 ----- CPU = 174.4782 (sec) ---------------- -TotEng = -3225.5708 KinEng = 673.2917 Temp = 311.9826 -PotEng = -3898.8625 E_bond = 2.4110 E_angle = 2.6859 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.1465 -E_coul = 25360.1960 E_long = -30014.3019 Press = 625.7483 -Volume = 11030.6326 ----------------- Step 40000 ----- CPU = 199.7022 (sec) ---------------- -TotEng = -3337.0121 KinEng = 647.2273 Temp = 299.9052 -PotEng = -3984.2394 E_bond = 0.8102 E_angle = 1.1821 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.4040 -E_coul = 25304.6234 E_long = -30018.2591 Press = -689.5157 -Volume = 11008.6007 ----------------- Step 45000 ----- CPU = 225.0546 (sec) ---------------- -TotEng = -3196.9680 KinEng = 698.6688 Temp = 323.7416 -PotEng = -3895.6368 E_bond = 1.3727 E_angle = 1.1638 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.7380 -E_coul = 25446.1148 E_long = -30015.0261 Press = -1162.1738 -Volume = 11150.3983 ----------------- Step 50000 ----- CPU = 251.1471 (sec) ---------------- -TotEng = -3245.7354 KinEng = 669.7127 Temp = 310.3242 -PotEng = -3915.4481 E_bond = 1.2714 E_angle = 2.8886 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.9077 -E_coul = 25402.6140 E_long = -30016.1299 Press = 109.6998 -Volume = 10715.5187 ----------------- Step 55000 ----- CPU = 277.2080 (sec) ---------------- -TotEng = -3297.0116 KinEng = 647.0988 Temp = 299.8456 -PotEng = -3944.1105 E_bond = 1.9710 E_angle = 1.1238 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9999 -E_coul = 25352.4291 E_long = -30012.6342 Press = -253.3271 -Volume = 10837.4324 ----------------- Step 60000 ----- CPU = 302.7835 (sec) ---------------- -TotEng = -3291.8726 KinEng = 616.0578 Temp = 285.4622 -PotEng = -3907.9304 E_bond = 0.8560 E_angle = 1.8369 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.1018 -E_coul = 25371.3153 E_long = -30015.0404 Press = 721.2257 -Volume = 10681.8481 ----------------- Step 65000 ----- CPU = 328.2908 (sec) ---------------- -TotEng = -3280.0050 KinEng = 674.2793 Temp = 312.4402 -PotEng = -3954.2842 E_bond = 1.3243 E_angle = 2.3933 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3063 -E_coul = 25338.1571 E_long = -30013.4652 Press = -440.0571 -Volume = 10855.2971 ----------------- Step 70000 ----- CPU = 354.1402 (sec) ---------------- -TotEng = -3265.7411 KinEng = 660.4608 Temp = 306.0372 -PotEng = -3926.2019 E_bond = 1.8907 E_angle = 0.7129 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.9694 -E_coul = 25375.8893 E_long = -30015.6642 Press = -42.5559 -Volume = 10885.3565 ----------------- Step 75000 ----- CPU = 379.8712 (sec) ---------------- -TotEng = -3306.0772 KinEng = 639.2366 Temp = 296.2025 -PotEng = -3945.3138 E_bond = 0.0775 E_angle = 0.3144 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9715 -E_coul = 25368.8371 E_long = -30014.5144 Press = -620.8149 -Volume = 10890.3565 ----------------- Step 80000 ----- CPU = 405.1396 (sec) ---------------- -TotEng = -3301.4591 KinEng = 648.2963 Temp = 300.4005 -PotEng = -3949.7554 E_bond = 3.3407 E_angle = 0.6526 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.9716 -E_coul = 25259.8400 E_long = -30014.5604 Press = 1551.2335 -Volume = 10778.3856 ----------------- Step 85000 ----- CPU = 430.8970 (sec) ---------------- -TotEng = -3307.9522 KinEng = 660.5504 Temp = 306.0787 -PotEng = -3968.5026 E_bond = 0.6348 E_angle = 1.2094 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3585 -E_coul = 25294.0536 E_long = -30017.7590 Press = -173.8283 -Volume = 11094.0610 ----------------- Step 90000 ----- CPU = 456.0392 (sec) ---------------- -TotEng = -3308.5391 KinEng = 632.5449 Temp = 293.1018 -PotEng = -3941.0840 E_bond = 0.3831 E_angle = 0.2982 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.9950 -E_coul = 25306.4788 E_long = -30015.2391 Press = 50.9077 -Volume = 11265.1646 ----------------- Step 95000 ----- CPU = 481.3817 (sec) ---------------- -TotEng = -3299.7922 KinEng = 673.6625 Temp = 312.1544 -PotEng = -3973.4547 E_bond = 0.5713 E_angle = 1.4981 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9492 -E_coul = 25303.6817 E_long = -30014.1551 Press = 68.6369 -Volume = 10771.6270 ----------------- Step 100000 ----- CPU = 506.7657 (sec) ---------------- -TotEng = -3343.7747 KinEng = 646.8641 Temp = 299.7369 -PotEng = -3990.6388 E_bond = 0.1284 E_angle = 1.9991 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.7930 -E_coul = 25270.4479 E_long = -30016.0073 Press = 96.4773 -Volume = 11100.0056 -Loop time of 506.766 on 12 procs (12 MPI x 1 OpenMP) for 100000 steps with 1085 atoms +---------------- Step 5000 ----- CPU = 35.6334 (sec) ---------------- +TotEng = -3249.5229 KinEng = 677.1754 Temp = 313.7822 +PotEng = -3926.6982 E_bond = 0.4921 E_angle = 0.6490 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.6142 +E_coul = 25384.8948 E_long = -30017.3484 Press = -566.6334 +Volume = 11278.7440 +---------------- Step 10000 ----- CPU = 70.0499 (sec) ---------------- +TotEng = -3276.8678 KinEng = 662.6316 Temp = 307.0430 +PotEng = -3939.4994 E_bond = 0.6627 E_angle = 1.0477 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4361 +E_coul = 25339.2546 E_long = -30016.9004 Press = -584.4715 +Volume = 11325.6159 +---------------- Step 15000 ----- CPU = 99.5198 (sec) ---------------- +TotEng = -3311.2008 KinEng = 658.2395 Temp = 305.0079 +PotEng = -3969.4403 E_bond = 0.7815 E_angle = 1.1111 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.0924 +E_coul = 25325.8730 E_long = -30019.2983 Press = -749.5951 +Volume = 11061.0213 +---------------- Step 20000 ----- CPU = 129.2813 (sec) ---------------- +TotEng = -3254.5767 KinEng = 642.7737 Temp = 297.8415 +PotEng = -3897.3504 E_bond = 0.6049 E_angle = 2.7012 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.3239 +E_coul = 25350.2488 E_long = -30014.2292 Press = 540.6539 +Volume = 11192.6338 +---------------- Step 25000 ----- CPU = 158.8454 (sec) ---------------- +TotEng = -3309.7550 KinEng = 649.2518 Temp = 300.8432 +PotEng = -3959.0067 E_bond = 0.1166 E_angle = 2.2399 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.6953 +E_coul = 25311.0030 E_long = -30016.0615 Press = 165.9297 +Volume = 10911.2056 +---------------- Step 30000 ----- CPU = 187.1305 (sec) ---------------- +TotEng = -3271.1290 KinEng = 644.3552 Temp = 298.5743 +PotEng = -3915.4842 E_bond = 1.2824 E_angle = 1.0668 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6372 +E_coul = 25359.6488 E_long = -30014.1194 Press = -25.2790 +Volume = 11045.6402 +---------------- Step 35000 ----- CPU = 216.0127 (sec) ---------------- +TotEng = -3358.2879 KinEng = 646.9602 Temp = 299.7814 +PotEng = -4005.2481 E_bond = 1.4396 E_angle = 0.6800 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9181 +E_coul = 25283.7560 E_long = -30015.0418 Press = -825.9387 +Volume = 11062.9820 +---------------- Step 40000 ----- CPU = 259.2223 (sec) ---------------- +TotEng = -3358.7363 KinEng = 641.3884 Temp = 297.1996 +PotEng = -4000.1248 E_bond = 0.1362 E_angle = 1.2822 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.3240 +E_coul = 25232.5610 E_long = -30014.4281 Press = 377.1957 +Volume = 10863.9606 +---------------- Step 45000 ----- CPU = 310.6046 (sec) ---------------- +TotEng = -3253.3446 KinEng = 680.1977 Temp = 315.1826 +PotEng = -3933.5423 E_bond = 0.3584 E_angle = 1.1126 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0135 +E_coul = 25342.2382 E_long = -30015.2650 Press = 384.5640 +Volume = 10794.9551 +---------------- Step 50000 ----- CPU = 361.2744 (sec) ---------------- +TotEng = -3306.0628 KinEng = 668.4442 Temp = 309.7364 +PotEng = -3974.5070 E_bond = 0.1831 E_angle = 1.0466 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2109 +E_coul = 25302.2909 E_long = -30017.2385 Press = 393.7984 +Volume = 10721.0608 +---------------- Step 55000 ----- CPU = 411.9845 (sec) ---------------- +TotEng = -3287.6409 KinEng = 651.3451 Temp = 301.8133 +PotEng = -3938.9861 E_bond = 0.4086 E_angle = 1.1786 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.9002 +E_coul = 25383.3694 E_long = -30014.8429 Press = -979.9206 +Volume = 11094.4863 +---------------- Step 60000 ----- CPU = 461.7814 (sec) ---------------- +TotEng = -3250.9162 KinEng = 655.2141 Temp = 303.6060 +PotEng = -3906.1303 E_bond = 0.8848 E_angle = 1.9456 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.9929 +E_coul = 25398.8259 E_long = -30014.7796 Press = -708.2780 +Volume = 11216.3172 +---------------- Step 65000 ----- CPU = 513.6779 (sec) ---------------- +TotEng = -3318.2283 KinEng = 622.1905 Temp = 288.3039 +PotEng = -3940.4188 E_bond = 0.4604 E_angle = 0.9267 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9024 +E_coul = 25350.8128 E_long = -30014.5212 Press = -436.9603 +Volume = 11001.0061 +---------------- Step 70000 ----- CPU = 565.1234 (sec) ---------------- +TotEng = -3289.6806 KinEng = 661.9884 Temp = 306.7450 +PotEng = -3951.6690 E_bond = 1.7859 E_angle = 1.5718 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5478 +E_coul = 25327.6383 E_long = -30016.2129 Press = -350.3347 +Volume = 11051.2214 +---------------- Step 75000 ----- CPU = 615.0250 (sec) ---------------- +TotEng = -3312.1374 KinEng = 651.7605 Temp = 302.0057 +PotEng = -3963.8979 E_bond = 0.3076 E_angle = 1.8688 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.7034 +E_coul = 25243.6581 E_long = -30014.4359 Press = 1282.6902 +Volume = 10948.8077 +---------------- Step 80000 ----- CPU = 666.0656 (sec) ---------------- +TotEng = -3317.0612 KinEng = 649.1331 Temp = 300.7883 +PotEng = -3966.1944 E_bond = 0.2876 E_angle = 0.7633 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.4099 +E_coul = 25286.7966 E_long = -30015.4518 Press = 427.2626 +Volume = 10921.5608 +---------------- Step 85000 ----- CPU = 716.8751 (sec) ---------------- +TotEng = -3309.6810 KinEng = 644.4863 Temp = 298.6351 +PotEng = -3954.1672 E_bond = 0.7701 E_angle = 2.0585 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.2228 +E_coul = 25278.8383 E_long = -30016.0570 Press = 768.7683 +Volume = 11045.4796 +---------------- Step 90000 ----- CPU = 768.2114 (sec) ---------------- +TotEng = -3337.9398 KinEng = 648.7464 Temp = 300.6091 +PotEng = -3986.6863 E_bond = 0.2227 E_angle = 0.7413 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.1124 +E_coul = 25308.1384 E_long = -30013.9010 Press = -298.2057 +Volume = 10769.7743 +---------------- Step 95000 ----- CPU = 819.9005 (sec) ---------------- +TotEng = -3298.7314 KinEng = 626.7861 Temp = 290.4333 +PotEng = -3925.5174 E_bond = 0.7661 E_angle = 0.7939 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.7105 +E_coul = 25378.1814 E_long = -30015.9692 Press = -676.3619 +Volume = 11083.1200 +---------------- Step 100000 ----- CPU = 871.2485 (sec) ---------------- +TotEng = -3238.7176 KinEng = 666.3859 Temp = 308.7827 +PotEng = -3905.1035 E_bond = 0.3554 E_angle = 1.3855 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.1995 +E_coul = 25420.5059 E_long = -30014.5498 Press = -1073.6795 +Volume = 11215.5371 +Loop time of 871.249 on 8 procs for 100000 steps with 1085 atoms -Pair time (%) = 342.417 (67.5691) -Bond time (%) = 0.0766285 (0.0151211) -Kspce time (%) = 79.9503 (15.7766) -Neigh time (%) = 7.03326 (1.38787) -Comm time (%) = 28.4883 (5.62159) -Outpt time (%) = 0.00139584 (0.000275441) -Other time (%) = 48.7986 (9.62942) +Performance: 9.917 ns/day, 2.420 hours/ns, 114.778 timesteps/s +97.5% CPU use with 8 MPI tasks x 1 OpenMP threads -Nlocal: 90.4167 ave 98 max 81 min -Histogram: 1 0 1 3 1 1 1 1 0 3 -Nghost: 3879.75 ave 3962 max 3797 min -Histogram: 1 2 1 1 1 0 1 3 1 1 -Neighs: 34006 ave 37375 max 29574 min -Histogram: 1 0 0 3 3 0 0 1 2 2 +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 571.46 | 642.37 | 698.94 | 161.2 | 73.73 +Bond | 0.08468 | 0.11745 | 0.22045 | 12.4 | 0.01 +Kspace | 87.701 | 144.35 | 215.17 | 340.1 | 16.57 +Neigh | 14.084 | 14.092 | 14.102 | 0.2 | 1.62 +Comm | 25.17 | 25.942 | 29.623 | 27.4 | 2.98 +Output | 0.0010577 | 0.0011206 | 0.0015347 | 0.5 | 0.00 +Modify | 29.816 | 39.801 | 41.687 | 60.0 | 4.57 +Other | | 4.577 | | | 0.53 -Total # of neighbors = 408072 -Ave neighs/atom = 376.103 -Ave special neighs/atom = 2.00922 -Neighbor list builds = 4058 +Nlocal: 135.625 ave 149 max 118 min +Histogram: 1 0 1 1 0 0 2 1 0 2 +Nghost: 4275.88 ave 4299 max 4254 min +Histogram: 1 0 1 2 1 0 1 0 1 1 +Neighs: 1.25000 ave 10 max 0 min +Histogram: 7 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 10 +Ave neighs/atom = 0.0092165899 +Ave special neighs/atom = 2.0092166 +Neighbor list builds = 4038 Dangerous builds = 1 reset_timestep 0 @@ -250,7 +287,7 @@ variable dq2 equal 0.06*v_dlambda compute FEP all fep ${TK} pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 compute FEP all fep 300 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 -fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fep10.lmp +fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fep10.fep dump TRAJ all custom 20000 dump.lammpstrj id mol type element x y z ix iy iz dump_modify TRAJ element C H O H @@ -258,2477 +295,2533 @@ dump_modify TRAJ element C H O H run 2000000 PPPM initialization ... extracting TIP4P info from pair style - G vector (1/distance) = 0.285377 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.28510443 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0147399 - estimated relative force accuracy = 4.43888e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2352 450 + estimated absolute RMS force accuracy = 0.014893999 + estimated relative force accuracy = 4.4852836e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2744 512 FEP settings ... temperature = 300.000000 tail no lj/cut/tip4p/long/soft lambda 1-2 3-4 1-1 charge 2-2 charge -Memory usage per processor = 10.1761 Mbytes +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.25 + ghost atom cutoff = 12.25 + binsize = 6.125, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +adapt lambda = 1 q1 = -0.24 q2 = 0.06 +Per MPI rank memory allocation (min/avg/max) = 12.26 | 12.27 | 12.28 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3343.9358 KinEng = 646.8641 Temp = 299.7369 -PotEng = -3990.7999 E_bond = 0.1284 E_angle = 1.9991 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.7930 -E_coul = 26952.6165 E_long = -31698.3370 Press = 89.8883 -Volume = 11100.0056 ----------------- Step 5000 ----- CPU = 25.1625 (sec) ---------------- -TotEng = -3331.3707 KinEng = 659.1419 Temp = 305.4260 -PotEng = -3990.5126 E_bond = 1.9669 E_angle = 0.9119 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5689 -E_coul = 26934.3225 E_long = -31701.2828 Press = 870.8312 -Volume = 10728.9701 ----------------- Step 10000 ----- CPU = 51.9895 (sec) ---------------- -TotEng = -3281.2784 KinEng = 635.2801 Temp = 294.3692 -PotEng = -3916.5585 E_bond = 0.8601 E_angle = 1.5976 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.8741 -E_coul = 27042.7025 E_long = -31699.5928 Press = 394.8288 -Volume = 10981.5860 ----------------- Step 15000 ----- CPU = 77.9139 (sec) ---------------- -TotEng = -3249.7799 KinEng = 639.6635 Temp = 296.4004 -PotEng = -3889.4434 E_bond = 1.5415 E_angle = 1.8420 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7615 -E_coul = 27086.5074 E_long = -31695.0958 Press = -30.1063 -Volume = 10927.1811 ----------------- Step 20000 ----- CPU = 104.0679 (sec) ---------------- -TotEng = -3309.7706 KinEng = 651.1862 Temp = 301.7396 -PotEng = -3960.9568 E_bond = 1.3622 E_angle = 3.5836 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9620 -E_coul = 26963.0733 E_long = -31699.9378 Press = 737.6842 -Volume = 10935.9495 ----------------- Step 25000 ----- CPU = 131.9826 (sec) ---------------- -TotEng = -3315.5048 KinEng = 623.1978 Temp = 288.7706 -PotEng = -3938.7026 E_bond = 2.5972 E_angle = 1.2518 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.4210 -E_coul = 27024.5660 E_long = -31699.5385 Press = 62.1812 -Volume = 10756.4105 ----------------- Step 30000 ----- CPU = 159.9054 (sec) ---------------- -TotEng = -3277.5114 KinEng = 656.9437 Temp = 304.4074 -PotEng = -3934.4551 E_bond = 3.2555 E_angle = 2.2900 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7398 -E_coul = 27046.0108 E_long = -31697.7512 Press = -403.4622 -Volume = 10928.1910 ----------------- Step 35000 ----- CPU = 187.1101 (sec) ---------------- -TotEng = -3327.7081 KinEng = 656.7188 Temp = 304.3033 -PotEng = -3984.4269 E_bond = 1.7182 E_angle = 2.9193 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4916 -E_coul = 27007.5430 E_long = -31700.0990 Press = -530.1772 -Volume = 10856.5959 ----------------- Step 40000 ----- CPU = 214.9556 (sec) ---------------- -TotEng = -3326.4925 KinEng = 648.3389 Temp = 300.4202 -PotEng = -3974.8314 E_bond = 2.1212 E_angle = 1.1729 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.2450 -E_coul = 26990.0877 E_long = -31698.4582 Press = -294.6165 -Volume = 10896.2697 ----------------- Step 45000 ----- CPU = 242.5384 (sec) ---------------- -TotEng = -3308.7048 KinEng = 664.0751 Temp = 307.7119 -PotEng = -3972.7799 E_bond = 1.5336 E_angle = 1.9326 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.4176 -E_coul = 26948.8555 E_long = -31695.5192 Press = 733.0385 -Volume = 10911.9159 ----------------- Step 50000 ----- CPU = 270.0915 (sec) ---------------- -TotEng = -3335.6526 KinEng = 639.2824 Temp = 296.2237 -PotEng = -3974.9350 E_bond = 0.9708 E_angle = 0.3758 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2374 -E_coul = 26947.8417 E_long = -31698.3606 Press = 624.4653 -Volume = 10912.7835 ----------------- Step 55000 ----- CPU = 297.5316 (sec) ---------------- -TotEng = -3320.8180 KinEng = 643.6516 Temp = 298.2483 -PotEng = -3964.4696 E_bond = 3.2882 E_angle = 1.4207 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.6524 -E_coul = 26984.5446 E_long = -31698.3754 Press = -246.1383 -Volume = 11125.6352 ----------------- Step 60000 ----- CPU = 325.3282 (sec) ---------------- -TotEng = -3263.6347 KinEng = 678.4358 Temp = 314.3662 -PotEng = -3942.0705 E_bond = 2.9236 E_angle = 1.2592 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.6507 -E_coul = 26977.2750 E_long = -31699.1790 Press = 843.1377 -Volume = 11096.6328 ----------------- Step 65000 ----- CPU = 353.2402 (sec) ---------------- -TotEng = -3257.2684 KinEng = 669.0257 Temp = 310.0059 -PotEng = -3926.2942 E_bond = 1.9584 E_angle = 0.8746 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1078 -E_coul = 27012.1587 E_long = -31693.3935 Press = 336.0232 -Volume = 11104.9902 ----------------- Step 70000 ----- CPU = 380.8134 (sec) ---------------- -TotEng = -3327.5675 KinEng = 636.4220 Temp = 294.8983 -PotEng = -3963.9895 E_bond = 1.0712 E_angle = 1.2318 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0665 -E_coul = 26996.8651 E_long = -31701.2241 Press = -412.8746 -Volume = 11163.6178 ----------------- Step 75000 ----- CPU = 408.2908 (sec) ---------------- -TotEng = -3295.7441 KinEng = 662.1741 Temp = 306.8310 -PotEng = -3957.9181 E_bond = 0.7547 E_angle = 2.0368 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1445 -E_coul = 26984.6501 E_long = -31698.5043 Press = 518.1668 -Volume = 10839.2864 ----------------- Step 80000 ----- CPU = 435.3101 (sec) ---------------- -TotEng = -3357.6963 KinEng = 658.2469 Temp = 305.0113 -PotEng = -4015.9432 E_bond = 2.0831 E_angle = 4.0969 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.3792 -E_coul = 26881.6445 E_long = -31697.1469 Press = 300.5546 -Volume = 11194.0882 ----------------- Step 85000 ----- CPU = 461.7155 (sec) ---------------- -TotEng = -3288.6813 KinEng = 634.1605 Temp = 293.8504 -PotEng = -3922.8419 E_bond = 0.8623 E_angle = 1.8954 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.2676 -E_coul = 27031.9203 E_long = -31697.7875 Press = 155.3285 -Volume = 11056.3604 ----------------- Step 90000 ----- CPU = 489.2288 (sec) ---------------- -TotEng = -3343.3133 KinEng = 623.1873 Temp = 288.7658 -PotEng = -3966.5006 E_bond = 1.6531 E_angle = 3.5962 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.3485 -E_coul = 26977.0636 E_long = -31697.1619 Press = -90.2406 -Volume = 11056.4857 ----------------- Step 95000 ----- CPU = 516.8426 (sec) ---------------- -TotEng = -3250.6153 KinEng = 674.2486 Temp = 312.4260 -PotEng = -3924.8639 E_bond = 2.2313 E_angle = 2.5476 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.1929 -E_coul = 27075.7615 E_long = -31696.5971 Press = -1047.3309 -Volume = 11021.2325 +TotEng = -3238.4288 KinEng = 666.3859 Temp = 308.7827 +PotEng = -3904.8147 E_bond = 0.3554 E_angle = 1.3855 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.1995 +E_coul = 27072.5337 E_long = -31666.2888 Press = -887.2683 +Volume = 11215.5371 +---------------- Step 5000 ----- CPU = 51.0766 (sec) ---------------- +TotEng = -3335.8167 KinEng = 649.2422 Temp = 300.8388 +PotEng = -3985.0589 E_bond = 0.3227 E_angle = 0.5748 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.7935 +E_coul = 26860.9449 E_long = -31668.6949 Press = 1541.9346 +Volume = 10821.0717 +---------------- Step 10000 ----- CPU = 103.7277 (sec) ---------------- +TotEng = -3303.6452 KinEng = 639.0660 Temp = 296.1235 +PotEng = -3942.7113 E_bond = 0.0996 E_angle = 0.7205 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1501 +E_coul = 27002.5192 E_long = -31665.2006 Press = -70.9028 +Volume = 10716.2503 +---------------- Step 15000 ----- CPU = 156.6971 (sec) ---------------- +TotEng = -3270.1086 KinEng = 643.5091 Temp = 298.1823 +PotEng = -3913.6177 E_bond = 0.2313 E_angle = 0.4289 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.6937 +E_coul = 26949.0361 E_long = -31666.0078 Press = 1884.1863 +Volume = 10850.7373 +---------------- Step 20000 ----- CPU = 209.1615 (sec) ---------------- +TotEng = -3264.5064 KinEng = 660.0630 Temp = 305.8528 +PotEng = -3924.5694 E_bond = 0.2620 E_angle = 1.2314 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.4062 +E_coul = 27018.3588 E_long = -31665.8278 Press = 31.8180 +Volume = 10825.1112 +---------------- Step 25000 ----- CPU = 264.3782 (sec) ---------------- +TotEng = -3317.2013 KinEng = 630.1309 Temp = 291.9833 +PotEng = -3947.3322 E_bond = 0.3116 E_angle = 0.7358 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7086 +E_coul = 26971.0424 E_long = -31669.1306 Press = 652.9826 +Volume = 10918.1309 +---------------- Step 30000 ----- CPU = 320.2545 (sec) ---------------- +TotEng = -3351.4168 KinEng = 596.0266 Temp = 276.1803 +PotEng = -3947.4434 E_bond = 0.1118 E_angle = 1.9620 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.8243 +E_coul = 26955.7253 E_long = -31666.0668 Press = 498.7268 +Volume = 10888.8544 +---------------- Step 35000 ----- CPU = 375.8992 (sec) ---------------- +TotEng = -3371.1959 KinEng = 633.2481 Temp = 293.4276 +PotEng = -4004.4440 E_bond = 0.2437 E_angle = 1.0526 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.4139 +E_coul = 26936.8692 E_long = -31668.0235 Press = -878.4471 +Volume = 10942.5746 +---------------- Step 40000 ----- CPU = 431.6431 (sec) ---------------- +TotEng = -3300.4340 KinEng = 671.7197 Temp = 311.2542 +PotEng = -3972.1537 E_bond = 0.2126 E_angle = 1.1020 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.4450 +E_coul = 26961.1040 E_long = -31668.0174 Press = 251.6735 +Volume = 10708.4416 +---------------- Step 45000 ----- CPU = 487.8248 (sec) ---------------- +TotEng = -3268.6017 KinEng = 643.7041 Temp = 298.2726 +PotEng = -3912.3057 E_bond = 1.0686 E_angle = 0.6610 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.7519 +E_coul = 27045.4383 E_long = -31668.2256 Press = -92.2244 +Volume = 10836.8968 +---------------- Step 50000 ----- CPU = 543.0450 (sec) ---------------- +TotEng = -3300.3278 KinEng = 661.0551 Temp = 306.3125 +PotEng = -3961.3829 E_bond = 0.1381 E_angle = 2.3022 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.2770 +E_coul = 26955.5459 E_long = -31667.6461 Press = 632.0050 +Volume = 10782.1259 +---------------- Step 55000 ----- CPU = 597.2867 (sec) ---------------- +TotEng = -3379.3367 KinEng = 628.5280 Temp = 291.2405 +PotEng = -4007.8647 E_bond = 0.3564 E_angle = 1.8735 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.5455 +E_coul = 26871.2171 E_long = -31668.8573 Press = 685.6225 +Volume = 10896.4239 +---------------- Step 60000 ----- CPU = 651.3740 (sec) ---------------- +TotEng = -3364.7945 KinEng = 617.5017 Temp = 286.1312 +PotEng = -3982.2962 E_bond = 2.1694 E_angle = 2.0545 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.2177 +E_coul = 26895.9607 E_long = -31668.6986 Press = 787.1075 +Volume = 10971.5820 +---------------- Step 65000 ----- CPU = 707.2012 (sec) ---------------- +TotEng = -3322.5163 KinEng = 608.8047 Temp = 282.1013 +PotEng = -3931.3210 E_bond = 1.0937 E_angle = 0.7497 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.2853 +E_coul = 26960.4096 E_long = -31664.8593 Press = 752.8217 +Volume = 10866.3010 +---------------- Step 70000 ----- CPU = 762.4037 (sec) ---------------- +TotEng = -3340.7276 KinEng = 638.4137 Temp = 295.8212 +PotEng = -3979.1413 E_bond = 1.1463 E_angle = 1.6793 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5208 +E_coul = 26944.6029 E_long = -31667.0905 Press = -957.3639 +Volume = 11408.6910 +---------------- Step 75000 ----- CPU = 817.7411 (sec) ---------------- +TotEng = -3333.9967 KinEng = 651.2292 Temp = 301.7595 +PotEng = -3985.2259 E_bond = 0.8435 E_angle = 3.3756 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4684 +E_coul = 26926.7778 E_long = -31668.6914 Press = 165.6328 +Volume = 10862.8700 +---------------- Step 80000 ----- CPU = 873.4117 (sec) ---------------- +TotEng = -3356.4197 KinEng = 620.3760 Temp = 287.4631 +PotEng = -3976.7957 E_bond = 1.5321 E_angle = 0.5394 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.2256 +E_coul = 26949.7390 E_long = -31664.8318 Press = -567.7401 +Volume = 11141.4486 +---------------- Step 85000 ----- CPU = 928.7191 (sec) ---------------- +TotEng = -3280.6313 KinEng = 655.3744 Temp = 303.6803 +PotEng = -3936.0057 E_bond = 1.1022 E_angle = 3.2255 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.8263 +E_coul = 27032.6604 E_long = -31668.8201 Press = -1290.2168 +Volume = 11170.1613 +---------------- Step 90000 ----- CPU = 983.9572 (sec) ---------------- +TotEng = -3312.2252 KinEng = 642.0373 Temp = 297.5003 +PotEng = -3954.2625 E_bond = 1.6095 E_angle = 1.2538 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.2828 +E_coul = 26951.1656 E_long = -31665.5742 Press = 312.9361 +Volume = 10916.6185 +---------------- Step 95000 ----- CPU = 1038.9906 (sec) ---------------- +TotEng = -3321.7822 KinEng = 634.7187 Temp = 294.1091 +PotEng = -3956.5009 E_bond = 1.3923 E_angle = 1.3670 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.9508 +E_coul = 27005.1455 E_long = -31669.3564 Press = -768.1237 +Volume = 11123.6582 adapt lambda = 0.95 q1 = -0.228 q2 = 0.057 ----------------- Step 100000 ----- CPU = 544.3155 (sec) ---------------- -TotEng = -3312.9914 KinEng = 645.3784 Temp = 299.0485 -PotEng = -3958.3698 E_bond = 1.7632 E_angle = 1.6220 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3396 -E_coul = 27010.1076 E_long = -31701.2022 Press = -418.6676 -Volume = 11014.7737 ----------------- Step 105000 ----- CPU = 569.7121 (sec) ---------------- -TotEng = -3319.0356 KinEng = 636.3517 Temp = 294.8658 -PotEng = -3955.3874 E_bond = 0.5700 E_angle = 3.8335 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9497 -E_coul = 27019.0268 E_long = -31700.7673 Press = -335.8495 -Volume = 10890.4805 ----------------- Step 110000 ----- CPU = 595.3950 (sec) ---------------- -TotEng = -3298.4538 KinEng = 637.7614 Temp = 295.5190 -PotEng = -3936.2152 E_bond = 1.5939 E_angle = 1.4700 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.7488 -E_coul = 27008.1073 E_long = -31698.1352 Press = -135.4619 -Volume = 11169.3635 ----------------- Step 115000 ----- CPU = 620.6922 (sec) ---------------- -TotEng = -3274.9836 KinEng = 639.3918 Temp = 296.2744 -PotEng = -3914.3754 E_bond = 1.4386 E_angle = 1.1038 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.7659 -E_coul = 27110.0675 E_long = -31695.7512 Press = -1375.1957 -Volume = 11214.0361 ----------------- Step 120000 ----- CPU = 646.9279 (sec) ---------------- -TotEng = -3312.9357 KinEng = 652.0775 Temp = 302.1526 -PotEng = -3965.0132 E_bond = 1.9978 E_angle = 2.2007 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9527 -E_coul = 27004.3777 E_long = -31695.5421 Press = -829.5791 -Volume = 11086.6888 ----------------- Step 125000 ----- CPU = 674.1012 (sec) ---------------- -TotEng = -3357.8965 KinEng = 656.3748 Temp = 304.1438 -PotEng = -4014.2713 E_bond = 0.8341 E_angle = 1.6063 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.0949 -E_coul = 26864.6866 E_long = -31696.4932 Press = 1003.1985 -Volume = 10964.2803 ----------------- Step 130000 ----- CPU = 701.0863 (sec) ---------------- -TotEng = -3307.9232 KinEng = 661.4543 Temp = 306.4975 -PotEng = -3969.3775 E_bond = 2.6743 E_angle = 3.4662 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.9012 -E_coul = 26924.0091 E_long = -31697.4283 Press = 891.3830 -Volume = 11096.0533 ----------------- Step 135000 ----- CPU = 728.6932 (sec) ---------------- -TotEng = -3285.0261 KinEng = 661.2941 Temp = 306.4233 -PotEng = -3946.3202 E_bond = 1.1453 E_angle = 0.3465 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.3053 -E_coul = 27017.2155 E_long = -31697.3328 Press = -279.9140 -Volume = 11038.6406 ----------------- Step 140000 ----- CPU = 756.1112 (sec) ---------------- -TotEng = -3273.3943 KinEng = 656.3916 Temp = 304.1516 -PotEng = -3929.7859 E_bond = 3.4275 E_angle = 1.8052 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.4856 -E_coul = 27067.8647 E_long = -31699.3688 Press = -297.3858 -Volume = 10907.1157 ----------------- Step 145000 ----- CPU = 783.0508 (sec) ---------------- -TotEng = -3355.9788 KinEng = 605.1737 Temp = 280.4188 -PotEng = -3961.1525 E_bond = 2.3606 E_angle = 1.3265 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2421 -E_coul = 26999.9912 E_long = -31699.0729 Press = 125.6851 -Volume = 10793.5343 ----------------- Step 150000 ----- CPU = 810.8056 (sec) ---------------- -TotEng = -3390.7032 KinEng = 634.0941 Temp = 293.8197 -PotEng = -4024.7973 E_bond = 2.3521 E_angle = 1.2409 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.1086 -E_coul = 26960.1163 E_long = -31699.6153 Press = -755.3418 -Volume = 10700.3887 ----------------- Step 155000 ----- CPU = 839.1286 (sec) ---------------- -TotEng = -3309.9261 KinEng = 666.8590 Temp = 309.0019 -PotEng = -3976.7851 E_bond = 1.9612 E_angle = 2.9435 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.0314 -E_coul = 26987.4053 E_long = -31697.1264 Press = -382.9719 -Volume = 10931.4084 ----------------- Step 160000 ----- CPU = 866.5827 (sec) ---------------- -TotEng = -3306.3482 KinEng = 644.9991 Temp = 298.8727 -PotEng = -3951.3473 E_bond = 2.3784 E_angle = 3.8798 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.7263 -E_coul = 27004.2797 E_long = -31695.6115 Press = -287.3127 -Volume = 11018.9921 ----------------- Step 165000 ----- CPU = 893.9539 (sec) ---------------- -TotEng = -3298.2382 KinEng = 624.6763 Temp = 289.4557 -PotEng = -3922.9145 E_bond = 1.4405 E_angle = 2.4428 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7940 -E_coul = 27023.6537 E_long = -31696.2455 Press = -23.1891 -Volume = 11195.4833 ----------------- Step 170000 ----- CPU = 921.5658 (sec) ---------------- -TotEng = -3367.2448 KinEng = 618.7241 Temp = 286.6977 -PotEng = -3985.9689 E_bond = 3.2226 E_angle = 1.4178 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.3673 -E_coul = 26926.4133 E_long = -31700.3899 Press = 552.9935 -Volume = 10909.1780 ----------------- Step 175000 ----- CPU = 949.5725 (sec) ---------------- -TotEng = -3312.2664 KinEng = 619.6305 Temp = 287.1177 -PotEng = -3931.8968 E_bond = 3.1460 E_angle = 2.2297 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.4122 -E_coul = 27076.6794 E_long = -31699.3642 Press = -1249.1495 -Volume = 11096.4420 ----------------- Step 180000 ----- CPU = 977.4163 (sec) ---------------- -TotEng = -3322.0331 KinEng = 645.7769 Temp = 299.2331 -PotEng = -3967.8100 E_bond = 3.0030 E_angle = 1.7461 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.2128 -E_coul = 26969.7108 E_long = -31695.4827 Press = 371.1394 -Volume = 10937.7714 ----------------- Step 185000 ----- CPU = 1005.1428 (sec) ---------------- -TotEng = -3385.9768 KinEng = 656.4477 Temp = 304.1776 -PotEng = -4042.4245 E_bond = 1.0007 E_angle = 4.4014 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.0898 -E_coul = 26888.1358 E_long = -31699.0522 Press = -199.5974 -Volume = 10952.3734 ----------------- Step 190000 ----- CPU = 1032.5904 (sec) ---------------- -TotEng = -3310.3343 KinEng = 633.7541 Temp = 293.6621 -PotEng = -3944.0884 E_bond = 3.4692 E_angle = 0.5351 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0978 -E_coul = 26984.6470 E_long = -31697.8376 Press = 456.1527 -Volume = 10994.9205 ----------------- Step 195000 ----- CPU = 1060.7912 (sec) ---------------- -TotEng = -3303.5913 KinEng = 651.7036 Temp = 301.9793 -PotEng = -3955.2949 E_bond = 0.9622 E_angle = 1.6080 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.1812 -E_coul = 27002.9745 E_long = -31698.0207 Press = -77.9729 -Volume = 10938.5673 +---------------- Step 100000 ----- CPU = 1094.3573 (sec) ---------------- +TotEng = -3242.7723 KinEng = 657.4354 Temp = 304.6353 +PotEng = -3900.2077 E_bond = 0.4630 E_angle = 0.8479 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.8003 +E_coul = 27081.8195 E_long = -31668.1384 Press = -318.8299 +Volume = 10871.5900 +---------------- Step 105000 ----- CPU = 1147.1655 (sec) ---------------- +TotEng = -3295.7549 KinEng = 663.2122 Temp = 307.3121 +PotEng = -3958.9672 E_bond = 1.1863 E_angle = 1.5790 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 656.3895 +E_coul = 27052.0860 E_long = -31670.2078 Press = -1576.9773 +Volume = 11037.5010 +---------------- Step 110000 ----- CPU = 1197.8597 (sec) ---------------- +TotEng = -3287.0193 KinEng = 649.1851 Temp = 300.8123 +PotEng = -3936.2044 E_bond = 1.0215 E_angle = 2.8465 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5450 +E_coul = 27037.5336 E_long = -31669.1510 Press = -1464.0354 +Volume = 11321.6192 +---------------- Step 115000 ----- CPU = 1248.7239 (sec) ---------------- +TotEng = -3311.5134 KinEng = 658.6436 Temp = 305.1952 +PotEng = -3970.1571 E_bond = 0.6856 E_angle = 0.7784 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2799 +E_coul = 26978.7782 E_long = -31667.6790 Press = -852.6587 +Volume = 11193.3207 +---------------- Step 120000 ----- CPU = 1300.5133 (sec) ---------------- +TotEng = -3353.8475 KinEng = 638.8277 Temp = 296.0131 +PotEng = -3992.6751 E_bond = 0.3809 E_angle = 1.9922 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4726 +E_coul = 26898.9044 E_long = -31666.4253 Press = 192.2667 +Volume = 10968.1679 +---------------- Step 125000 ----- CPU = 1356.4309 (sec) ---------------- +TotEng = -3311.2379 KinEng = 640.6164 Temp = 296.8419 +PotEng = -3951.8543 E_bond = 0.8675 E_angle = 3.1351 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0879 +E_coul = 26949.5552 E_long = -31664.5000 Press = 465.9414 +Volume = 11047.7837 +---------------- Step 130000 ----- CPU = 1412.0595 (sec) ---------------- +TotEng = -3275.3458 KinEng = 669.7630 Temp = 310.3475 +PotEng = -3945.1088 E_bond = 0.6802 E_angle = 1.5983 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.3980 +E_coul = 27011.9268 E_long = -31666.7121 Press = -716.1341 +Volume = 11047.4197 +---------------- Step 135000 ----- CPU = 1468.2001 (sec) ---------------- +TotEng = -3243.0579 KinEng = 655.5438 Temp = 303.7588 +PotEng = -3898.6017 E_bond = 0.5433 E_angle = 0.9613 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.2150 +E_coul = 27019.3814 E_long = -31666.7027 Press = 403.1722 +Volume = 11203.9914 +---------------- Step 140000 ----- CPU = 1524.5364 (sec) ---------------- +TotEng = -3350.4879 KinEng = 672.8658 Temp = 311.7853 +PotEng = -4023.3537 E_bond = 0.3629 E_angle = 1.3447 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.3335 +E_coul = 26887.5768 E_long = -31670.9716 Press = 210.7947 +Volume = 10743.4321 +---------------- Step 145000 ----- CPU = 1580.5787 (sec) ---------------- +TotEng = -3343.6416 KinEng = 612.8459 Temp = 283.9739 +PotEng = -3956.4875 E_bond = 0.6743 E_angle = 1.6793 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 827.4844 +E_coul = 26882.7734 E_long = -31669.0988 Press = 1441.0026 +Volume = 11083.5728 +---------------- Step 150000 ----- CPU = 1634.8026 (sec) ---------------- +TotEng = -3280.2900 KinEng = 694.6386 Temp = 321.8741 +PotEng = -3974.9287 E_bond = 0.5583 E_angle = 1.5379 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.5503 +E_coul = 26947.4837 E_long = -31668.0588 Press = 274.4745 +Volume = 10880.5380 +---------------- Step 155000 ----- CPU = 1691.3788 (sec) ---------------- +TotEng = -3324.7883 KinEng = 647.3400 Temp = 299.9574 +PotEng = -3972.1283 E_bond = 0.8767 E_angle = 1.4087 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.6817 +E_coul = 26941.2329 E_long = -31665.3283 Press = 323.3037 +Volume = 10675.7932 +---------------- Step 160000 ----- CPU = 1748.8866 (sec) ---------------- +TotEng = -3299.2891 KinEng = 661.0284 Temp = 306.3002 +PotEng = -3960.3174 E_bond = 0.8343 E_angle = 1.2199 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.6775 +E_coul = 26930.0222 E_long = -31669.0713 Press = 1204.0623 +Volume = 10697.8634 +---------------- Step 165000 ----- CPU = 1805.3282 (sec) ---------------- +TotEng = -3321.3987 KinEng = 653.4194 Temp = 302.7744 +PotEng = -3974.8181 E_bond = 0.5055 E_angle = 0.6169 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.6164 +E_coul = 26904.2502 E_long = -31668.8070 Press = 849.2124 +Volume = 10904.9624 +---------------- Step 170000 ----- CPU = 1860.5083 (sec) ---------------- +TotEng = -3331.1358 KinEng = 647.9590 Temp = 300.2442 +PotEng = -3979.0948 E_bond = 0.9918 E_angle = 2.2343 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.8852 +E_coul = 26988.0707 E_long = -31668.2767 Press = -1267.3062 +Volume = 11049.4308 +---------------- Step 175000 ----- CPU = 1916.1128 (sec) ---------------- +TotEng = -3369.4098 KinEng = 641.2188 Temp = 297.1210 +PotEng = -4010.6286 E_bond = 0.5064 E_angle = 2.1078 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.5051 +E_coul = 26867.1641 E_long = -31666.9120 Press = 38.8437 +Volume = 11148.5273 +---------------- Step 180000 ----- CPU = 1971.4419 (sec) ---------------- +TotEng = -3334.4336 KinEng = 643.4136 Temp = 298.1380 +PotEng = -3977.8473 E_bond = 0.1585 E_angle = 1.9893 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4203 +E_coul = 26936.0305 E_long = -31668.4459 Press = -125.1326 +Volume = 11116.3214 +---------------- Step 185000 ----- CPU = 2027.5630 (sec) ---------------- +TotEng = -3303.5669 KinEng = 650.7552 Temp = 301.5399 +PotEng = -3954.3221 E_bond = 0.4152 E_angle = 1.5748 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.3623 +E_coul = 26960.7817 E_long = -31665.4561 Press = 6.1221 +Volume = 11102.5217 +---------------- Step 190000 ----- CPU = 2083.6952 (sec) ---------------- +TotEng = -3360.8678 KinEng = 640.2984 Temp = 296.6945 +PotEng = -4001.1662 E_bond = 0.3345 E_angle = 1.8199 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6720 +E_coul = 26908.4798 E_long = -31669.4725 Press = 357.1182 +Volume = 10806.9274 +---------------- Step 195000 ----- CPU = 2137.9546 (sec) ---------------- +TotEng = -3329.7702 KinEng = 618.1422 Temp = 286.4280 +PotEng = -3947.9124 E_bond = 0.2600 E_angle = 1.4125 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.2150 +E_coul = 26931.6292 E_long = -31665.4292 Press = 745.3542 +Volume = 10920.4477 adapt lambda = 0.9 q1 = -0.216 q2 = 0.054 ----------------- Step 200000 ----- CPU = 1088.3068 (sec) ---------------- -TotEng = -3308.3725 KinEng = 655.1809 Temp = 303.5906 -PotEng = -3963.5534 E_bond = 2.9662 E_angle = 0.7779 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0478 -E_coul = 26990.8451 E_long = -31696.1904 Press = 530.2010 -Volume = 10742.0215 ----------------- Step 205000 ----- CPU = 1114.5847 (sec) ---------------- -TotEng = -3290.2338 KinEng = 651.3972 Temp = 301.8374 -PotEng = -3941.6310 E_bond = 3.2779 E_angle = 1.8601 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.4750 -E_coul = 26984.5985 E_long = -31695.8424 Press = 247.1216 -Volume = 11046.3863 ----------------- Step 210000 ----- CPU = 1140.4399 (sec) ---------------- -TotEng = -3274.8066 KinEng = 665.6919 Temp = 308.4611 -PotEng = -3940.4985 E_bond = 1.5035 E_angle = 1.4804 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.8780 -E_coul = 26937.2185 E_long = -31697.5790 Press = 1797.7130 -Volume = 10966.4369 ----------------- Step 215000 ----- CPU = 1166.1315 (sec) ---------------- -TotEng = -3297.7561 KinEng = 649.4088 Temp = 300.9160 -PotEng = -3947.1649 E_bond = 3.8342 E_angle = 1.8311 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.5396 -E_coul = 27039.3312 E_long = -31695.7010 Press = -1287.8502 -Volume = 11118.4632 ----------------- Step 220000 ----- CPU = 1191.7287 (sec) ---------------- -TotEng = -3281.2891 KinEng = 666.3034 Temp = 308.7444 -PotEng = -3947.5925 E_bond = 0.5564 E_angle = 2.1993 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.5244 -E_coul = 26966.6190 E_long = -31697.4917 Press = 481.9149 -Volume = 11208.9091 ----------------- Step 225000 ----- CPU = 1219.0394 (sec) ---------------- -TotEng = -3324.9173 KinEng = 653.7480 Temp = 302.9267 -PotEng = -3978.6653 E_bond = 2.4138 E_angle = 1.4318 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.2023 -E_coul = 26908.6045 E_long = -31696.3177 Press = 1120.7573 -Volume = 10916.4467 ----------------- Step 230000 ----- CPU = 1247.4369 (sec) ---------------- -TotEng = -3314.9787 KinEng = 646.6027 Temp = 299.6157 -PotEng = -3961.5814 E_bond = 1.0877 E_angle = 1.7719 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.6840 -E_coul = 27036.2438 E_long = -31697.3689 Press = -980.1720 -Volume = 11031.3351 ----------------- Step 235000 ----- CPU = 1274.9584 (sec) ---------------- -TotEng = -3315.0972 KinEng = 635.6090 Temp = 294.5216 -PotEng = -3950.7062 E_bond = 2.6968 E_angle = 1.6314 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5683 -E_coul = 27016.9459 E_long = -31696.5486 Press = 88.7956 -Volume = 10738.1042 ----------------- Step 240000 ----- CPU = 1302.2551 (sec) ---------------- -TotEng = -3316.2953 KinEng = 622.8250 Temp = 288.5979 -PotEng = -3939.1203 E_bond = 1.1784 E_angle = 1.7143 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8697 -E_coul = 27002.8812 E_long = -31695.7639 Press = -199.5235 -Volume = 11184.0075 ----------------- Step 245000 ----- CPU = 1329.3935 (sec) ---------------- -TotEng = -3372.4250 KinEng = 633.2955 Temp = 293.4496 -PotEng = -4005.7205 E_bond = 1.7420 E_angle = 1.5843 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.6639 -E_coul = 26890.7690 E_long = -31694.4797 Press = 690.2714 -Volume = 10775.6159 ----------------- Step 250000 ----- CPU = 1356.6192 (sec) ---------------- -TotEng = -3318.9445 KinEng = 622.0694 Temp = 288.2478 -PotEng = -3941.0139 E_bond = 0.0627 E_angle = 1.2206 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4479 -E_coul = 27026.6423 E_long = -31697.3874 Press = 338.3653 -Volume = 10850.8673 ----------------- Step 255000 ----- CPU = 1383.9561 (sec) ---------------- -TotEng = -3289.3478 KinEng = 637.7728 Temp = 295.5243 -PotEng = -3927.1207 E_bond = 0.4002 E_angle = 0.5717 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9822 -E_coul = 27046.1626 E_long = -31698.2374 Press = 474.1028 -Volume = 10726.5636 ----------------- Step 260000 ----- CPU = 1410.7985 (sec) ---------------- -TotEng = -3316.8380 KinEng = 664.8403 Temp = 308.0665 -PotEng = -3981.6784 E_bond = 0.7207 E_angle = 0.5166 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.8551 -E_coul = 26995.8366 E_long = -31697.6073 Press = -942.9008 -Volume = 11170.5250 ----------------- Step 265000 ----- CPU = 1438.2826 (sec) ---------------- -TotEng = -3295.2338 KinEng = 648.0117 Temp = 300.2687 -PotEng = -3943.2455 E_bond = 1.6395 E_angle = 3.5922 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.1491 -E_coul = 26985.2531 E_long = -31696.8794 Press = 365.3371 -Volume = 11099.3339 ----------------- Step 270000 ----- CPU = 1465.3861 (sec) ---------------- -TotEng = -3332.9248 KinEng = 627.8289 Temp = 290.9165 -PotEng = -3960.7537 E_bond = 0.8516 E_angle = 1.6139 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.0540 -E_coul = 27040.3732 E_long = -31695.6464 Press = -1244.4029 -Volume = 10952.9587 ----------------- Step 275000 ----- CPU = 1492.5799 (sec) ---------------- -TotEng = -3299.0072 KinEng = 672.7655 Temp = 311.7388 -PotEng = -3971.7727 E_bond = 2.6993 E_angle = 1.8217 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2411 -E_coul = 26974.1769 E_long = -31700.7117 Press = 246.3867 -Volume = 10951.5376 ----------------- Step 280000 ----- CPU = 1519.5162 (sec) ---------------- -TotEng = -3287.4147 KinEng = 653.9704 Temp = 303.0297 -PotEng = -3941.3851 E_bond = 2.4287 E_angle = 3.4491 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.0350 -E_coul = 27042.7172 E_long = -31699.0151 Press = -1128.8974 -Volume = 11149.6320 ----------------- Step 285000 ----- CPU = 1547.6955 (sec) ---------------- -TotEng = -3314.8550 KinEng = 666.3535 Temp = 308.7677 -PotEng = -3981.2085 E_bond = 1.0301 E_angle = 1.8649 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.5437 -E_coul = 26967.2468 E_long = -31697.8940 Press = -416.2362 -Volume = 11098.4359 ----------------- Step 290000 ----- CPU = 1575.1641 (sec) ---------------- -TotEng = -3304.9040 KinEng = 588.2260 Temp = 272.5658 -PotEng = -3893.1300 E_bond = 1.6090 E_angle = 0.3954 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.4980 -E_coul = 27062.9605 E_long = -31697.5928 Press = 348.2407 -Volume = 11074.2230 ----------------- Step 295000 ----- CPU = 1602.8596 (sec) ---------------- -TotEng = -3377.4388 KinEng = 619.0606 Temp = 286.8536 -PotEng = -3996.4995 E_bond = 1.1556 E_angle = 0.9323 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.9898 -E_coul = 26890.0203 E_long = -31698.5975 Press = 637.0729 -Volume = 10990.7460 +---------------- Step 200000 ----- CPU = 2191.7878 (sec) ---------------- +TotEng = -3242.9155 KinEng = 648.7907 Temp = 300.6296 +PotEng = -3891.7062 E_bond = 0.5748 E_angle = 0.8721 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.6283 +E_coul = 27081.1865 E_long = -31668.9679 Press = -628.7188 +Volume = 10985.1023 +---------------- Step 205000 ----- CPU = 2242.0074 (sec) ---------------- +TotEng = -3268.8985 KinEng = 623.4008 Temp = 288.8647 +PotEng = -3892.2993 E_bond = 0.2744 E_angle = 1.8840 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7305 +E_coul = 27027.0305 E_long = -31669.2188 Press = 683.3985 +Volume = 10918.6674 +---------------- Step 210000 ----- CPU = 2291.9957 (sec) ---------------- +TotEng = -3357.8135 KinEng = 650.1500 Temp = 301.2594 +PotEng = -4007.9634 E_bond = 0.5337 E_angle = 0.5313 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.0418 +E_coul = 26891.5531 E_long = -31666.6234 Press = -173.0635 +Volume = 11136.9420 +---------------- Step 215000 ----- CPU = 2343.7781 (sec) ---------------- +TotEng = -3277.8135 KinEng = 652.2864 Temp = 302.2494 +PotEng = -3930.1000 E_bond = 0.2144 E_angle = 1.1704 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.2743 +E_coul = 27031.4561 E_long = -31666.2152 Press = -783.7720 +Volume = 11080.1234 +---------------- Step 220000 ----- CPU = 2396.0453 (sec) ---------------- +TotEng = -3258.6810 KinEng = 650.3197 Temp = 301.3381 +PotEng = -3909.0007 E_bond = 0.8447 E_angle = 0.8568 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.5912 +E_coul = 27017.5288 E_long = -31664.8221 Press = 10.4350 +Volume = 11072.5036 +---------------- Step 225000 ----- CPU = 2451.4223 (sec) ---------------- +TotEng = -3352.5051 KinEng = 632.2203 Temp = 292.9514 +PotEng = -3984.7254 E_bond = 1.4952 E_angle = 1.4931 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4849 +E_coul = 26937.8603 E_long = -31666.0590 Press = -131.4237 +Volume = 10971.6985 +---------------- Step 230000 ----- CPU = 2506.2660 (sec) ---------------- +TotEng = -3344.0398 KinEng = 644.2435 Temp = 298.5226 +PotEng = -3988.2833 E_bond = 0.6013 E_angle = 0.6982 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7592 +E_coul = 26931.4996 E_long = -31669.8416 Press = -249.9668 +Volume = 11082.7434 +---------------- Step 235000 ----- CPU = 2561.0106 (sec) ---------------- +TotEng = -3313.1917 KinEng = 666.3282 Temp = 308.7559 +PotEng = -3979.5198 E_bond = 0.2061 E_angle = 1.4350 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.2036 +E_coul = 26964.7622 E_long = -31668.1267 Press = -567.8442 +Volume = 11008.3335 +---------------- Step 240000 ----- CPU = 2615.8896 (sec) ---------------- +TotEng = -3296.9349 KinEng = 644.3328 Temp = 298.5640 +PotEng = -3941.2677 E_bond = 0.2896 E_angle = 1.7019 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5158 +E_coul = 27005.7868 E_long = -31666.5618 Press = -480.1116 +Volume = 11159.0381 +---------------- Step 245000 ----- CPU = 2671.2868 (sec) ---------------- +TotEng = -3242.0932 KinEng = 647.8857 Temp = 300.2102 +PotEng = -3889.9789 E_bond = 1.7715 E_angle = 1.0061 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.6079 +E_coul = 27057.1342 E_long = -31666.4986 Press = 94.3884 +Volume = 11081.2836 +---------------- Step 250000 ----- CPU = 2728.2594 (sec) ---------------- +TotEng = -3257.8677 KinEng = 664.9930 Temp = 308.1372 +PotEng = -3922.8607 E_bond = 1.1802 E_angle = 0.5243 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.7770 +E_coul = 26954.2681 E_long = -31666.6102 Press = 1458.6951 +Volume = 10871.9408 +---------------- Step 255000 ----- CPU = 2784.8587 (sec) ---------------- +TotEng = -3294.3954 KinEng = 629.9877 Temp = 291.9169 +PotEng = -3924.3830 E_bond = 0.5922 E_angle = 1.0125 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7035 +E_coul = 27031.1626 E_long = -31663.8538 Press = -506.2190 +Volume = 11092.1662 +---------------- Step 260000 ----- CPU = 2840.6781 (sec) ---------------- +TotEng = -3263.8464 KinEng = 687.5157 Temp = 318.5736 +PotEng = -3951.3622 E_bond = 0.9475 E_angle = 1.0739 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.7915 +E_coul = 26958.6661 E_long = -31664.8412 Press = 5.4195 +Volume = 11260.1574 +---------------- Step 265000 ----- CPU = 2895.7422 (sec) ---------------- +TotEng = -3313.9831 KinEng = 668.5370 Temp = 309.7794 +PotEng = -3982.5202 E_bond = 0.4702 E_angle = 1.4305 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.7670 +E_coul = 26912.0974 E_long = -31667.2853 Press = 235.2419 +Volume = 11081.1685 +---------------- Step 270000 ----- CPU = 2951.7594 (sec) ---------------- +TotEng = -3361.7956 KinEng = 612.5257 Temp = 283.8255 +PotEng = -3974.3213 E_bond = 0.6447 E_angle = 0.8808 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1675 +E_coul = 26941.9580 E_long = -31666.9723 Press = 225.5484 +Volume = 10819.6100 +---------------- Step 275000 ----- CPU = 3006.3559 (sec) ---------------- +TotEng = -3235.9166 KinEng = 674.5175 Temp = 312.5506 +PotEng = -3910.4341 E_bond = 0.6148 E_angle = 2.4868 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.0128 +E_coul = 27029.6593 E_long = -31661.2078 Press = -11.6046 +Volume = 11075.1903 +---------------- Step 280000 ----- CPU = 3060.8665 (sec) ---------------- +TotEng = -3309.1743 KinEng = 639.6309 Temp = 296.3852 +PotEng = -3948.8052 E_bond = 0.7537 E_angle = 2.0382 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9856 +E_coul = 26941.7689 E_long = -31666.3516 Press = 729.7464 +Volume = 10868.2205 +---------------- Step 285000 ----- CPU = 3116.1130 (sec) ---------------- +TotEng = -3345.2183 KinEng = 652.7967 Temp = 302.4859 +PotEng = -3998.0151 E_bond = 0.9151 E_angle = 1.0907 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6830 +E_coul = 26930.6823 E_long = -31665.3862 Press = -768.0709 +Volume = 11135.0905 +---------------- Step 290000 ----- CPU = 3171.4662 (sec) ---------------- +TotEng = -3369.7247 KinEng = 646.2058 Temp = 299.4318 +PotEng = -4015.9305 E_bond = 0.7896 E_angle = 1.2234 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9566 +E_coul = 26875.5124 E_long = -31665.4125 Press = 164.5855 +Volume = 10969.4532 +---------------- Step 295000 ----- CPU = 3226.2965 (sec) ---------------- +TotEng = -3326.5567 KinEng = 592.8117 Temp = 274.6906 +PotEng = -3919.3684 E_bond = 0.6725 E_angle = 1.2448 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.6326 +E_coul = 27058.8533 E_long = -31666.7715 Press = -1093.1540 +Volume = 11263.6016 adapt lambda = 0.85 q1 = -0.204 q2 = 0.051 ----------------- Step 300000 ----- CPU = 1630.6406 (sec) ---------------- -TotEng = -3335.5630 KinEng = 623.3500 Temp = 288.8412 -PotEng = -3958.9130 E_bond = 2.5370 E_angle = 1.0801 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.1944 -E_coul = 26970.2152 E_long = -31698.9396 Press = 353.2191 -Volume = 10896.7086 ----------------- Step 305000 ----- CPU = 1656.0793 (sec) ---------------- -TotEng = -3335.2479 KinEng = 644.4758 Temp = 298.6302 -PotEng = -3979.7237 E_bond = 1.0754 E_angle = 0.3357 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.9882 -E_coul = 26934.2341 E_long = -31696.3571 Press = 581.8700 -Volume = 10874.2820 ----------------- Step 310000 ----- CPU = 1681.8286 (sec) ---------------- -TotEng = -3274.4509 KinEng = 668.8767 Temp = 309.9368 -PotEng = -3943.3275 E_bond = 1.4554 E_angle = 2.0717 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.5319 -E_coul = 27074.3536 E_long = -31696.7402 Press = -993.1522 -Volume = 11069.2504 ----------------- Step 315000 ----- CPU = 1707.7506 (sec) ---------------- -TotEng = -3282.3011 KinEng = 648.0074 Temp = 300.2667 -PotEng = -3930.3085 E_bond = 1.4808 E_angle = 2.6866 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8813 -E_coul = 27010.6070 E_long = -31698.9642 Press = 844.8426 -Volume = 10879.9136 ----------------- Step 320000 ----- CPU = 1733.4330 (sec) ---------------- -TotEng = -3328.5856 KinEng = 672.2927 Temp = 311.5197 -PotEng = -4000.8783 E_bond = 1.4608 E_angle = 2.1121 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.2675 -E_coul = 26936.9827 E_long = -31693.7014 Press = -562.4701 -Volume = 11128.4865 ----------------- Step 325000 ----- CPU = 1760.6819 (sec) ---------------- -TotEng = -3371.5452 KinEng = 616.6547 Temp = 285.7388 -PotEng = -3988.1999 E_bond = 0.7365 E_angle = 2.0089 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.7169 -E_coul = 26922.7059 E_long = -31698.3681 Press = 916.7112 -Volume = 10774.3341 ----------------- Step 330000 ----- CPU = 1787.9128 (sec) ---------------- -TotEng = -3283.9639 KinEng = 650.8843 Temp = 301.5997 -PotEng = -3934.8482 E_bond = 1.5393 E_angle = 1.4084 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.6238 -E_coul = 27071.6480 E_long = -31699.0677 Press = -500.7883 -Volume = 10851.8453 ----------------- Step 335000 ----- CPU = 1815.2036 (sec) ---------------- -TotEng = -3281.9840 KinEng = 673.1472 Temp = 311.9157 -PotEng = -3955.1313 E_bond = 2.2844 E_angle = 1.4005 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.1157 -E_coul = 26964.7785 E_long = -31698.7103 Press = 730.0574 -Volume = 10823.1911 ----------------- Step 340000 ----- CPU = 1843.5831 (sec) ---------------- -TotEng = -3294.6590 KinEng = 644.8099 Temp = 298.7850 -PotEng = -3939.4689 E_bond = 0.5630 E_angle = 1.4969 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.8729 -E_coul = 26998.5115 E_long = -31694.9132 Press = 486.6661 -Volume = 11010.5061 ----------------- Step 345000 ----- CPU = 1870.9988 (sec) ---------------- -TotEng = -3304.0275 KinEng = 609.4652 Temp = 282.4074 -PotEng = -3913.4927 E_bond = 2.2801 E_angle = 0.3897 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.2526 -E_coul = 27069.8355 E_long = -31698.2507 Press = -593.1289 -Volume = 11092.0883 ----------------- Step 350000 ----- CPU = 1897.9435 (sec) ---------------- -TotEng = -3284.3654 KinEng = 646.3709 Temp = 299.5084 -PotEng = -3930.7363 E_bond = 1.6553 E_angle = 1.6133 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.9724 -E_coul = 27005.9947 E_long = -31697.9720 Press = 439.1068 -Volume = 10915.7316 ----------------- Step 355000 ----- CPU = 1925.0340 (sec) ---------------- -TotEng = -3322.7683 KinEng = 624.1406 Temp = 289.2075 -PotEng = -3946.9089 E_bond = 3.0633 E_angle = 0.8669 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.5826 -E_coul = 26968.5360 E_long = -31697.9578 Press = 452.0375 -Volume = 11116.2913 ----------------- Step 360000 ----- CPU = 1952.3902 (sec) ---------------- -TotEng = -3304.1821 KinEng = 659.1480 Temp = 305.4288 -PotEng = -3963.3300 E_bond = 0.6225 E_angle = 1.3113 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.8028 -E_coul = 27030.5659 E_long = -31696.6325 Press = -1011.8469 -Volume = 11094.6492 ----------------- Step 365000 ----- CPU = 1979.8839 (sec) ---------------- -TotEng = -3303.3692 KinEng = 649.1523 Temp = 300.7971 -PotEng = -3952.5214 E_bond = 0.6836 E_angle = 0.7706 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.9752 -E_coul = 27077.0588 E_long = -31697.0096 Press = -1653.0673 -Volume = 11164.3089 ----------------- Step 370000 ----- CPU = 2007.0864 (sec) ---------------- -TotEng = -3275.1464 KinEng = 673.1894 Temp = 311.9352 -PotEng = -3948.3358 E_bond = 1.3973 E_angle = 0.7236 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.5040 -E_coul = 26947.7092 E_long = -31695.6699 Press = 1588.8226 -Volume = 10726.1718 ----------------- Step 375000 ----- CPU = 2034.0577 (sec) ---------------- -TotEng = -3348.4805 KinEng = 642.9367 Temp = 297.9170 -PotEng = -3991.4172 E_bond = 1.1593 E_angle = 0.6505 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.0783 -E_coul = 26885.8681 E_long = -31700.1733 Press = 1195.6162 -Volume = 10939.3479 ----------------- Step 380000 ----- CPU = 2060.9968 (sec) ---------------- -TotEng = -3324.7249 KinEng = 615.8237 Temp = 285.3537 -PotEng = -3940.5486 E_bond = 1.7965 E_angle = 1.4612 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4473 -E_coul = 27012.7597 E_long = -31697.0132 Press = 214.2558 -Volume = 10965.9618 ----------------- Step 385000 ----- CPU = 2087.8943 (sec) ---------------- -TotEng = -3286.6743 KinEng = 665.4444 Temp = 308.3464 -PotEng = -3952.1187 E_bond = 0.1468 E_angle = 0.9365 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.7630 -E_coul = 27027.6265 E_long = -31698.5915 Press = -218.7235 -Volume = 10835.3564 ----------------- Step 390000 ----- CPU = 2115.7772 (sec) ---------------- -TotEng = -3362.1223 KinEng = 627.3661 Temp = 290.7021 -PotEng = -3989.4885 E_bond = 2.0702 E_angle = 1.6408 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8840 -E_coul = 26977.0500 E_long = -31698.1334 Press = -452.6145 -Volume = 10841.7835 ----------------- Step 395000 ----- CPU = 2143.8416 (sec) ---------------- -TotEng = -3288.1423 KinEng = 619.8162 Temp = 287.2037 -PotEng = -3907.9585 E_bond = 2.9513 E_angle = 1.6961 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.9020 -E_coul = 27071.3756 E_long = -31692.8835 Press = -276.9063 -Volume = 10876.5522 +---------------- Step 300000 ----- CPU = 3280.8970 (sec) ---------------- +TotEng = -3311.9404 KinEng = 635.9700 Temp = 294.6889 +PotEng = -3947.9103 E_bond = 1.0250 E_angle = 2.7876 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0964 +E_coul = 26978.1632 E_long = -31664.9826 Press = -124.4636 +Volume = 10977.6414 +---------------- Step 305000 ----- CPU = 3332.5392 (sec) ---------------- +TotEng = -3297.0243 KinEng = 662.5603 Temp = 307.0100 +PotEng = -3959.5846 E_bond = 0.0465 E_angle = 2.6438 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.4372 +E_coul = 26918.8730 E_long = -31667.5851 Press = 700.4153 +Volume = 11145.0912 +---------------- Step 310000 ----- CPU = 3382.9056 (sec) ---------------- +TotEng = -3377.9762 KinEng = 619.1751 Temp = 286.9066 +PotEng = -3997.1513 E_bond = 0.4824 E_angle = 2.1661 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.1327 +E_coul = 26928.5990 E_long = -31666.5315 Press = -526.0275 +Volume = 10979.5030 +---------------- Step 315000 ----- CPU = 3435.1068 (sec) ---------------- +TotEng = -3333.1127 KinEng = 655.7097 Temp = 303.8356 +PotEng = -3988.8224 E_bond = 0.3932 E_angle = 1.5410 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.7757 +E_coul = 26951.2308 E_long = -31666.7631 Press = -133.8123 +Volume = 10746.9844 +---------------- Step 320000 ----- CPU = 3487.3153 (sec) ---------------- +TotEng = -3299.4780 KinEng = 659.9422 Temp = 305.7968 +PotEng = -3959.4201 E_bond = 0.4442 E_angle = 2.2478 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.7156 +E_coul = 26963.2501 E_long = -31666.0779 Press = 70.1378 +Volume = 10869.9332 +---------------- Step 325000 ----- CPU = 3542.5491 (sec) ---------------- +TotEng = -3225.1913 KinEng = 666.4041 Temp = 308.7911 +PotEng = -3891.5954 E_bond = 4.1155 E_angle = 1.6453 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9672 +E_coul = 27013.2292 E_long = -31662.5526 Press = 525.6162 +Volume = 11319.9930 +---------------- Step 330000 ----- CPU = 3597.5267 (sec) ---------------- +TotEng = -3296.2514 KinEng = 648.1589 Temp = 300.3368 +PotEng = -3944.4103 E_bond = 0.4323 E_angle = 1.4917 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.8845 +E_coul = 26941.6726 E_long = -31666.8913 Press = 569.2253 +Volume = 11181.6489 +---------------- Step 335000 ----- CPU = 3653.4224 (sec) ---------------- +TotEng = -3357.5736 KinEng = 611.6395 Temp = 283.4149 +PotEng = -3969.2131 E_bond = 0.8284 E_angle = 1.5776 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5031 +E_coul = 26972.1062 E_long = -31668.2283 Press = -705.2135 +Volume = 11017.6021 +---------------- Step 340000 ----- CPU = 3708.7949 (sec) ---------------- +TotEng = -3318.8720 KinEng = 654.4528 Temp = 303.2532 +PotEng = -3973.3248 E_bond = 0.9978 E_angle = 3.0616 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.2453 +E_coul = 26877.8261 E_long = -31665.4556 Press = 1151.6538 +Volume = 10965.4603 +---------------- Step 345000 ----- CPU = 3763.5193 (sec) ---------------- +TotEng = -3306.5341 KinEng = 656.9941 Temp = 304.4308 +PotEng = -3963.5282 E_bond = 0.7370 E_angle = 0.5374 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.5988 +E_coul = 26974.6555 E_long = -31668.0570 Press = 62.7932 +Volume = 10941.2987 +---------------- Step 350000 ----- CPU = 3819.8272 (sec) ---------------- +TotEng = -3242.0745 KinEng = 670.6735 Temp = 310.7694 +PotEng = -3912.7481 E_bond = 0.6554 E_angle = 1.1886 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.6668 +E_coul = 27048.8309 E_long = -31666.0898 Press = -85.6917 +Volume = 10929.3189 +---------------- Step 355000 ----- CPU = 3876.5168 (sec) ---------------- +TotEng = -3269.9191 KinEng = 646.2347 Temp = 299.4452 +PotEng = -3916.1538 E_bond = 1.0458 E_angle = 1.1933 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7785 +E_coul = 27002.0020 E_long = -31668.1733 Press = 174.0338 +Volume = 11134.6169 +---------------- Step 360000 ----- CPU = 3931.4122 (sec) ---------------- +TotEng = -3304.2228 KinEng = 614.7542 Temp = 284.8582 +PotEng = -3918.9770 E_bond = 1.8163 E_angle = 0.8143 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.0317 +E_coul = 26976.4230 E_long = -31669.0623 Press = 568.9011 +Volume = 11084.6235 +---------------- Step 365000 ----- CPU = 3987.3445 (sec) ---------------- +TotEng = -3268.8058 KinEng = 672.1944 Temp = 311.4741 +PotEng = -3941.0002 E_bond = 0.8903 E_angle = 2.1161 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.6064 +E_coul = 27011.6685 E_long = -31662.2815 Press = -1043.3859 +Volume = 11190.2785 +---------------- Step 370000 ----- CPU = 4043.3116 (sec) ---------------- +TotEng = -3335.2048 KinEng = 622.6982 Temp = 288.5392 +PotEng = -3957.9030 E_bond = 1.4499 E_angle = 1.6241 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4923 +E_coul = 26940.7263 E_long = -31667.1956 Press = 639.4420 +Volume = 11018.1173 +---------------- Step 375000 ----- CPU = 4099.7598 (sec) ---------------- +TotEng = -3299.7190 KinEng = 652.7558 Temp = 302.4669 +PotEng = -3952.4748 E_bond = 1.7722 E_angle = 2.2402 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7898 +E_coul = 26973.7718 E_long = -31667.0488 Press = 190.6581 +Volume = 10831.9803 +---------------- Step 380000 ----- CPU = 4155.1001 (sec) ---------------- +TotEng = -3311.0831 KinEng = 651.0803 Temp = 301.6905 +PotEng = -3962.1634 E_bond = 2.2209 E_angle = 1.1954 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.9475 +E_coul = 27010.4451 E_long = -31662.9723 Press = -1419.6007 +Volume = 11087.9134 +---------------- Step 385000 ----- CPU = 4211.7055 (sec) ---------------- +TotEng = -3410.2187 KinEng = 579.1981 Temp = 268.3825 +PotEng = -3989.4168 E_bond = 3.9347 E_angle = 0.8895 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3433 +E_coul = 26956.4533 E_long = -31668.0376 Press = -612.0198 +Volume = 10639.0176 +---------------- Step 390000 ----- CPU = 4267.1551 (sec) ---------------- +TotEng = -3312.5874 KinEng = 632.7135 Temp = 293.1799 +PotEng = -3945.3009 E_bond = 2.5283 E_angle = 0.6773 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8020 +E_coul = 26988.5273 E_long = -31664.8359 Press = -381.5326 +Volume = 11166.7804 +---------------- Step 395000 ----- CPU = 4323.2559 (sec) ---------------- +TotEng = -3334.8344 KinEng = 641.1754 Temp = 297.1009 +PotEng = -3976.0098 E_bond = 1.0671 E_angle = 0.9197 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.6646 +E_coul = 26935.2054 E_long = -31666.8665 Press = 94.4417 +Volume = 10924.6540 adapt lambda = 0.8 q1 = -0.192 q2 = 0.048 ----------------- Step 400000 ----- CPU = 2171.3986 (sec) ---------------- -TotEng = -3288.8421 KinEng = 632.7953 Temp = 293.2178 -PotEng = -3921.6374 E_bond = 1.7678 E_angle = 2.7074 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.5132 -E_coul = 27028.0300 E_long = -31697.6557 Press = 566.5763 -Volume = 10873.5848 ----------------- Step 405000 ----- CPU = 2196.8010 (sec) ---------------- -TotEng = -3251.0161 KinEng = 663.4546 Temp = 307.4244 -PotEng = -3914.4707 E_bond = 1.6869 E_angle = 2.1999 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2045 -E_coul = 27005.8372 E_long = -31697.3993 Press = 635.4603 -Volume = 10986.3694 ----------------- Step 410000 ----- CPU = 2222.9975 (sec) ---------------- -TotEng = -3299.8486 KinEng = 634.6854 Temp = 294.0936 -PotEng = -3934.5340 E_bond = 2.4525 E_angle = 1.0293 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2833 -E_coul = 27000.8712 E_long = -31698.1703 Press = 462.9912 -Volume = 10874.0688 ----------------- Step 415000 ----- CPU = 2249.7601 (sec) ---------------- -TotEng = -3385.5010 KinEng = 653.8951 Temp = 302.9948 -PotEng = -4039.3961 E_bond = 2.1111 E_angle = 1.3809 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.5820 -E_coul = 26870.4688 E_long = -31697.9389 Press = 530.5427 -Volume = 10790.1018 ----------------- Step 420000 ----- CPU = 2275.5529 (sec) ---------------- -TotEng = -3287.3268 KinEng = 591.5921 Temp = 274.1255 -PotEng = -3878.9188 E_bond = 1.2701 E_angle = 2.8750 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.1782 -E_coul = 27115.4926 E_long = -31690.7348 Press = -653.4904 -Volume = 10966.6271 ----------------- Step 425000 ----- CPU = 2302.8292 (sec) ---------------- -TotEng = -3339.9478 KinEng = 655.6429 Temp = 303.8047 -PotEng = -3995.5907 E_bond = 2.9021 E_angle = 2.1322 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.2983 -E_coul = 26878.2527 E_long = -31697.1760 Press = 1134.5401 -Volume = 11059.9857 ----------------- Step 430000 ----- CPU = 2330.0130 (sec) ---------------- -TotEng = -3280.1576 KinEng = 653.2809 Temp = 302.7102 -PotEng = -3933.4385 E_bond = 1.9781 E_angle = 1.8445 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.2222 -E_coul = 26948.1454 E_long = -31696.6287 Press = 1223.9840 -Volume = 11160.5219 ----------------- Step 435000 ----- CPU = 2357.3113 (sec) ---------------- -TotEng = -3360.3202 KinEng = 599.4857 Temp = 277.7832 -PotEng = -3959.8059 E_bond = 0.8094 E_angle = 0.7501 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.0734 -E_coul = 26936.3469 E_long = -31693.7857 Press = 1115.2620 -Volume = 10840.2420 ----------------- Step 440000 ----- CPU = 2385.0585 (sec) ---------------- -TotEng = -3339.8824 KinEng = 624.4787 Temp = 289.3642 -PotEng = -3964.3611 E_bond = 2.2138 E_angle = 1.8570 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9374 -E_coul = 26995.4497 E_long = -31699.8190 Press = -249.7501 -Volume = 10831.4719 ----------------- Step 445000 ----- CPU = 2412.4829 (sec) ---------------- -TotEng = -3312.5098 KinEng = 644.1144 Temp = 298.4628 -PotEng = -3956.6243 E_bond = 0.4716 E_angle = 2.3755 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.5031 -E_coul = 26954.6908 E_long = -31697.6652 Press = 565.7730 -Volume = 11231.9263 ----------------- Step 450000 ----- CPU = 2439.9031 (sec) ---------------- -TotEng = -3334.9652 KinEng = 624.1447 Temp = 289.2094 -PotEng = -3959.1099 E_bond = 4.0196 E_angle = 1.7933 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.3827 -E_coul = 26940.4714 E_long = -31696.7769 Press = 834.1987 -Volume = 11002.1462 ----------------- Step 455000 ----- CPU = 2467.5969 (sec) ---------------- -TotEng = -3307.1391 KinEng = 638.3820 Temp = 295.8065 -PotEng = -3945.5211 E_bond = 1.3259 E_angle = 1.8303 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.2376 -E_coul = 27040.4847 E_long = -31697.3996 Press = -621.8113 -Volume = 10957.5703 ----------------- Step 460000 ----- CPU = 2495.4424 (sec) ---------------- -TotEng = -3286.9814 KinEng = 649.1864 Temp = 300.8130 -PotEng = -3936.1678 E_bond = 1.6831 E_angle = 1.4027 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3033 -E_coul = 27016.6044 E_long = -31696.1613 Press = 112.2963 -Volume = 10976.9943 ----------------- Step 465000 ----- CPU = 2522.8940 (sec) ---------------- -TotEng = -3284.1320 KinEng = 662.4011 Temp = 306.9363 -PotEng = -3946.5331 E_bond = 1.0517 E_angle = 2.7278 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.2130 -E_coul = 27016.3751 E_long = -31695.9007 Press = -196.9667 -Volume = 11067.8516 ----------------- Step 470000 ----- CPU = 2550.1774 (sec) ---------------- -TotEng = -3275.9539 KinEng = 663.6593 Temp = 307.5192 -PotEng = -3939.6132 E_bond = 0.7505 E_angle = 1.2651 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.8711 -E_coul = 27019.3372 E_long = -31694.8372 Press = 35.5611 -Volume = 11125.3944 ----------------- Step 475000 ----- CPU = 2577.2363 (sec) ---------------- -TotEng = -3315.6494 KinEng = 643.2144 Temp = 298.0457 -PotEng = -3958.8638 E_bond = 1.0031 E_angle = 2.8693 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.6842 -E_coul = 26959.6353 E_long = -31695.0557 Press = 265.0052 -Volume = 11170.0289 ----------------- Step 480000 ----- CPU = 2604.4049 (sec) ---------------- -TotEng = -3300.2088 KinEng = 631.9884 Temp = 292.8439 -PotEng = -3932.1972 E_bond = 1.5638 E_angle = 1.6215 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.2481 -E_coul = 27024.9747 E_long = -31697.6052 Press = 98.0408 -Volume = 10985.3784 ----------------- Step 485000 ----- CPU = 2631.6741 (sec) ---------------- -TotEng = -3293.9062 KinEng = 631.8748 Temp = 292.7913 -PotEng = -3925.7810 E_bond = 0.7339 E_angle = 1.9200 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.1497 -E_coul = 27011.6106 E_long = -31695.1951 Press = 556.8139 -Volume = 10986.7206 ----------------- Step 490000 ----- CPU = 2658.8260 (sec) ---------------- -TotEng = -3304.3176 KinEng = 615.3633 Temp = 285.1404 -PotEng = -3919.6810 E_bond = 1.0880 E_angle = 2.1637 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.3809 -E_coul = 27098.8812 E_long = -31696.1947 Press = -1081.0526 -Volume = 11000.2332 ----------------- Step 495000 ----- CPU = 2686.0712 (sec) ---------------- -TotEng = -3266.9552 KinEng = 661.7746 Temp = 306.6460 -PotEng = -3928.7298 E_bond = 0.3767 E_angle = 0.9780 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 643.3273 -E_coul = 27123.2672 E_long = -31696.6790 Press = -1257.9064 -Volume = 10841.1346 +---------------- Step 400000 ----- CPU = 4379.1964 (sec) ---------------- +TotEng = -3238.6581 KinEng = 673.5246 Temp = 312.0905 +PotEng = -3912.1827 E_bond = 2.7899 E_angle = 1.2900 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.1250 +E_coul = 27057.5651 E_long = -31666.9527 Press = -656.5921 +Volume = 11158.9136 +---------------- Step 405000 ----- CPU = 4430.6679 (sec) ---------------- +TotEng = -3247.4051 KinEng = 685.7988 Temp = 317.7780 +PotEng = -3933.2038 E_bond = 1.1098 E_angle = 0.4031 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4109 +E_coul = 27019.0821 E_long = -31666.2097 Press = -184.9011 +Volume = 11026.6260 +---------------- Step 410000 ----- CPU = 4482.3587 (sec) ---------------- +TotEng = -3306.5912 KinEng = 644.3895 Temp = 298.5902 +PotEng = -3950.9807 E_bond = 3.9852 E_angle = 1.4771 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.7305 +E_coul = 26889.5240 E_long = -31665.6975 Press = 1849.3274 +Volume = 10788.7809 +---------------- Step 415000 ----- CPU = 4526.5529 (sec) ---------------- +TotEng = -3279.3923 KinEng = 635.2518 Temp = 294.3561 +PotEng = -3914.6442 E_bond = 2.4275 E_angle = 1.9968 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2668 +E_coul = 27007.6229 E_long = -31664.9582 Press = -220.6380 +Volume = 11353.6689 +---------------- Step 420000 ----- CPU = 4573.2928 (sec) ---------------- +TotEng = -3308.0565 KinEng = 644.2791 Temp = 298.5391 +PotEng = -3952.3357 E_bond = 0.6445 E_angle = 3.9890 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0556 +E_coul = 26950.6747 E_long = -31665.6994 Press = 714.7563 +Volume = 10720.5758 +---------------- Step 425000 ----- CPU = 4622.9874 (sec) ---------------- +TotEng = -3270.5926 KinEng = 641.4313 Temp = 297.2195 +PotEng = -3912.0239 E_bond = 3.4049 E_angle = 3.2546 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.9168 +E_coul = 27050.8541 E_long = -31667.4544 Press = -398.2223 +Volume = 10920.7900 +---------------- Step 430000 ----- CPU = 4672.4480 (sec) ---------------- +TotEng = -3302.1334 KinEng = 667.1868 Temp = 309.1538 +PotEng = -3969.3202 E_bond = 0.2741 E_angle = 1.4299 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9322 +E_coul = 26967.9326 E_long = -31667.8889 Press = -304.8656 +Volume = 11036.9056 +---------------- Step 435000 ----- CPU = 4721.8312 (sec) ---------------- +TotEng = -3326.1002 KinEng = 643.8293 Temp = 298.3306 +PotEng = -3969.9295 E_bond = 2.7265 E_angle = 3.7387 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9342 +E_coul = 26943.8925 E_long = -31667.2213 Press = 294.4594 +Volume = 10815.8054 +---------------- Step 440000 ----- CPU = 4773.7359 (sec) ---------------- +TotEng = -3329.6996 KinEng = 640.5833 Temp = 296.8265 +PotEng = -3970.2829 E_bond = 1.1200 E_angle = 1.2129 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.5801 +E_coul = 26890.9997 E_long = -31667.1956 Press = 973.4490 +Volume = 11015.4334 +---------------- Step 445000 ----- CPU = 4828.7091 (sec) ---------------- +TotEng = -3331.6895 KinEng = 658.2833 Temp = 305.0282 +PotEng = -3989.9728 E_bond = 2.2518 E_angle = 2.3666 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8192 +E_coul = 26909.3049 E_long = -31665.7153 Press = 141.8378 +Volume = 10935.5506 +---------------- Step 450000 ----- CPU = 4884.2839 (sec) ---------------- +TotEng = -3331.6743 KinEng = 630.4501 Temp = 292.1312 +PotEng = -3962.1244 E_bond = 1.7273 E_angle = 2.3680 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.0327 +E_coul = 26944.8346 E_long = -31664.0870 Press = 125.6148 +Volume = 10897.5988 +---------------- Step 455000 ----- CPU = 4939.0742 (sec) ---------------- +TotEng = -3329.5597 KinEng = 649.7349 Temp = 301.0671 +PotEng = -3979.2946 E_bond = 2.0772 E_angle = 1.7278 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.0854 +E_coul = 26947.9103 E_long = -31665.0954 Press = -414.3524 +Volume = 10995.8600 +---------------- Step 460000 ----- CPU = 4994.7004 (sec) ---------------- +TotEng = -3379.6204 KinEng = 619.1567 Temp = 286.8981 +PotEng = -3998.7771 E_bond = 1.4201 E_angle = 2.1667 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.6072 +E_coul = 26914.0580 E_long = -31665.0291 Press = -252.4319 +Volume = 10872.4329 +---------------- Step 465000 ----- CPU = 5050.1780 (sec) ---------------- +TotEng = -3301.1408 KinEng = 643.6139 Temp = 298.2308 +PotEng = -3944.7547 E_bond = 1.2768 E_angle = 2.6212 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9152 +E_coul = 26988.7890 E_long = -31666.3570 Press = -162.1364 +Volume = 11003.9643 +---------------- Step 470000 ----- CPU = 5104.9216 (sec) ---------------- +TotEng = -3294.9279 KinEng = 643.7383 Temp = 298.2885 +PotEng = -3938.6662 E_bond = 2.2761 E_angle = 2.8392 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.7908 +E_coul = 26989.8398 E_long = -31664.4121 Press = -428.5520 +Volume = 10980.2391 +---------------- Step 475000 ----- CPU = 5159.6753 (sec) ---------------- +TotEng = -3308.4577 KinEng = 685.8159 Temp = 317.7859 +PotEng = -3994.2736 E_bond = 1.9560 E_angle = 0.9429 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.7780 +E_coul = 26894.7893 E_long = -31664.7398 Press = 146.4570 +Volume = 10962.3981 +---------------- Step 480000 ----- CPU = 5215.0816 (sec) ---------------- +TotEng = -3274.6729 KinEng = 616.4525 Temp = 285.6451 +PotEng = -3891.1254 E_bond = 1.7482 E_angle = 1.7069 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.0573 +E_coul = 27089.7416 E_long = -31665.3793 Press = -691.9540 +Volume = 11091.3491 +---------------- Step 485000 ----- CPU = 5270.6411 (sec) ---------------- +TotEng = -3370.3470 KinEng = 644.9884 Temp = 298.8678 +PotEng = -4015.3354 E_bond = 0.7480 E_angle = 2.7842 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.1976 +E_coul = 26913.5489 E_long = -31668.6141 Press = -710.0505 +Volume = 10931.0493 +---------------- Step 490000 ----- CPU = 5325.4811 (sec) ---------------- +TotEng = -3326.1893 KinEng = 641.8742 Temp = 297.4247 +PotEng = -3968.0635 E_bond = 1.7690 E_angle = 1.0967 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.9522 +E_coul = 26912.1594 E_long = -31668.0406 Press = 467.1757 +Volume = 11059.3317 +---------------- Step 495000 ----- CPU = 5380.6625 (sec) ---------------- +TotEng = -3323.9051 KinEng = 633.1894 Temp = 293.4004 +PotEng = -3957.0945 E_bond = 1.4692 E_angle = 2.3043 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.7558 +E_coul = 26932.4150 E_long = -31665.0388 Press = 156.0522 +Volume = 11051.0015 adapt lambda = 0.75 q1 = -0.18 q2 = 0.045 ----------------- Step 500000 ----- CPU = 2713.0790 (sec) ---------------- -TotEng = -3319.7016 KinEng = 662.2073 Temp = 306.8465 -PotEng = -3981.9089 E_bond = 0.5507 E_angle = 1.9305 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.4053 -E_coul = 26944.6490 E_long = -31696.4444 Press = 207.0579 -Volume = 10946.0005 ----------------- Step 505000 ----- CPU = 2738.8309 (sec) ---------------- -TotEng = -3260.3033 KinEng = 679.6695 Temp = 314.9379 -PotEng = -3939.9728 E_bond = 2.4868 E_angle = 0.5106 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.1612 -E_coul = 27002.9942 E_long = -31696.1255 Press = 501.5179 -Volume = 10785.1439 ----------------- Step 510000 ----- CPU = 2765.3059 (sec) ---------------- -TotEng = -3287.2293 KinEng = 660.7313 Temp = 306.1625 -PotEng = -3947.9606 E_bond = 0.9769 E_angle = 1.3043 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9271 -E_coul = 27015.5195 E_long = -31697.6884 Press = 324.7076 -Volume = 10696.6079 ----------------- Step 515000 ----- CPU = 2791.1283 (sec) ---------------- -TotEng = -3331.8478 KinEng = 676.2530 Temp = 313.3548 -PotEng = -4008.1008 E_bond = 2.0756 E_angle = 1.8035 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.0214 -E_coul = 26935.0844 E_long = -31697.0857 Press = -37.1603 -Volume = 10885.1045 ----------------- Step 520000 ----- CPU = 2817.0201 (sec) ---------------- -TotEng = -3300.1154 KinEng = 660.9023 Temp = 306.2418 -PotEng = -3961.0177 E_bond = 1.2646 E_angle = 1.0446 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5368 -E_coul = 26954.3742 E_long = -31697.2380 Press = 430.1479 -Volume = 11080.0478 ----------------- Step 525000 ----- CPU = 2844.8141 (sec) ---------------- -TotEng = -3330.6155 KinEng = 640.1286 Temp = 296.6159 -PotEng = -3970.7442 E_bond = 0.8661 E_angle = 2.1870 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.8676 -E_coul = 26980.8170 E_long = -31697.4819 Press = -337.1684 -Volume = 11130.2111 ----------------- Step 530000 ----- CPU = 2872.5555 (sec) ---------------- -TotEng = -3286.4935 KinEng = 664.7684 Temp = 308.0332 -PotEng = -3951.2619 E_bond = 0.5712 E_angle = 1.2135 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.0906 -E_coul = 26974.3880 E_long = -31695.5251 Press = 497.9143 -Volume = 11091.8396 ----------------- Step 535000 ----- CPU = 2899.8602 (sec) ---------------- -TotEng = -3283.7682 KinEng = 658.5636 Temp = 305.1581 -PotEng = -3942.3318 E_bond = 1.8519 E_angle = 2.0985 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5664 -E_coul = 27061.6751 E_long = -31699.5237 Press = -1001.2357 -Volume = 11006.3734 ----------------- Step 540000 ----- CPU = 2927.0656 (sec) ---------------- -TotEng = -3311.3096 KinEng = 677.0431 Temp = 313.7209 -PotEng = -3988.3527 E_bond = 1.2073 E_angle = 3.4420 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.9881 -E_coul = 26971.7891 E_long = -31697.7791 Press = -447.8375 -Volume = 11071.8107 ----------------- Step 545000 ----- CPU = 2954.6826 (sec) ---------------- -TotEng = -3353.7934 KinEng = 615.3086 Temp = 285.1150 -PotEng = -3969.1020 E_bond = 1.5301 E_angle = 1.1897 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5437 -E_coul = 27016.5140 E_long = -31698.8795 Press = -826.3433 -Volume = 10909.8948 ----------------- Step 550000 ----- CPU = 2982.1374 (sec) ---------------- -TotEng = -3251.4687 KinEng = 663.1567 Temp = 307.2864 -PotEng = -3914.6254 E_bond = 1.0660 E_angle = 2.3139 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0021 -E_coul = 27039.1944 E_long = -31698.2018 Press = 310.7260 -Volume = 10970.9199 ----------------- Step 555000 ----- CPU = 3009.4498 (sec) ---------------- -TotEng = -3277.7880 KinEng = 671.9088 Temp = 311.3418 -PotEng = -3949.6968 E_bond = 1.8000 E_angle = 1.7733 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.5882 -E_coul = 26972.7890 E_long = -31692.6473 Press = 1278.0270 -Volume = 10782.3895 ----------------- Step 560000 ----- CPU = 3036.8619 (sec) ---------------- -TotEng = -3337.6602 KinEng = 621.0388 Temp = 287.7702 -PotEng = -3958.6990 E_bond = 0.1542 E_angle = 1.2319 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.0583 -E_coul = 26978.6809 E_long = -31695.8244 Press = -58.1022 -Volume = 11167.0071 ----------------- Step 565000 ----- CPU = 3064.8655 (sec) ---------------- -TotEng = -3320.8713 KinEng = 639.5843 Temp = 296.3636 -PotEng = -3960.4556 E_bond = 1.5682 E_angle = 1.5760 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.0540 -E_coul = 26962.0989 E_long = -31698.7527 Press = 354.7496 -Volume = 10991.5456 ----------------- Step 570000 ----- CPU = 3092.2552 (sec) ---------------- -TotEng = -3283.5884 KinEng = 669.4225 Temp = 310.1898 -PotEng = -3953.0109 E_bond = 0.9776 E_angle = 0.5726 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0253 -E_coul = 26992.6480 E_long = -31698.2344 Press = 213.1690 -Volume = 11011.4297 ----------------- Step 575000 ----- CPU = 3120.0002 (sec) ---------------- -TotEng = -3282.6866 KinEng = 642.7868 Temp = 297.8476 -PotEng = -3925.4735 E_bond = 0.8055 E_angle = 3.8914 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3415 -E_coul = 27013.4399 E_long = -31696.9517 Press = 387.8683 -Volume = 10996.1508 ----------------- Step 580000 ----- CPU = 3147.9186 (sec) ---------------- -TotEng = -3306.5688 KinEng = 624.7193 Temp = 289.4757 -PotEng = -3931.2881 E_bond = 0.8176 E_angle = 2.0363 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.2757 -E_coul = 27050.5309 E_long = -31699.9486 Press = -361.0969 -Volume = 11202.7077 ----------------- Step 585000 ----- CPU = 3175.3927 (sec) ---------------- -TotEng = -3259.3174 KinEng = 669.9141 Temp = 310.4175 -PotEng = -3929.2315 E_bond = 0.7810 E_angle = 2.2160 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8412 -E_coul = 27066.8772 E_long = -31693.9470 Press = -740.0161 -Volume = 11070.6616 ----------------- Step 590000 ----- CPU = 3202.7119 (sec) ---------------- -TotEng = -3293.9750 KinEng = 645.6611 Temp = 299.1795 -PotEng = -3939.6361 E_bond = 1.6028 E_angle = 0.5910 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.0970 -E_coul = 26974.4425 E_long = -31695.3694 Press = 630.8082 -Volume = 10933.9243 ----------------- Step 595000 ----- CPU = 3230.0867 (sec) ---------------- -TotEng = -3280.9159 KinEng = 639.0575 Temp = 296.1195 -PotEng = -3919.9734 E_bond = 1.7545 E_angle = 1.4886 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3494 -E_coul = 27018.6068 E_long = -31696.1726 Press = 74.1736 -Volume = 11077.7513 +---------------- Step 500000 ----- CPU = 5428.3553 (sec) ---------------- +TotEng = -3346.9410 KinEng = 647.2998 Temp = 299.9388 +PotEng = -3994.2407 E_bond = 1.5422 E_angle = 2.9660 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.5565 +E_coul = 26913.7500 E_long = -31664.0554 Press = -19.8046 +Volume = 10846.9729 +---------------- Step 505000 ----- CPU = 5474.9418 (sec) ---------------- +TotEng = -3350.3705 KinEng = 627.5256 Temp = 290.7760 +PotEng = -3977.8961 E_bond = 1.1860 E_angle = 1.9971 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.8740 +E_coul = 26910.8946 E_long = -31668.8479 Press = 92.2291 +Volume = 10972.7478 +---------------- Step 510000 ----- CPU = 5527.1213 (sec) ---------------- +TotEng = -3236.5258 KinEng = 673.4383 Temp = 312.0505 +PotEng = -3909.9641 E_bond = 1.8004 E_angle = 1.3550 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.3573 +E_coul = 26941.3496 E_long = -31662.8264 Press = 1417.9705 +Volume = 11078.1587 +---------------- Step 515000 ----- CPU = 5578.8146 (sec) ---------------- +TotEng = -3270.5906 KinEng = 669.8172 Temp = 310.3727 +PotEng = -3940.4079 E_bond = 0.6008 E_angle = 2.1946 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1315 +E_coul = 26978.0815 E_long = -31665.4163 Press = 615.1712 +Volume = 10920.4703 +---------------- Step 520000 ----- CPU = 5629.5183 (sec) ---------------- +TotEng = -3292.9978 KinEng = 657.0905 Temp = 304.4755 +PotEng = -3950.0883 E_bond = 1.6944 E_angle = 2.6631 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.2648 +E_coul = 26985.1720 E_long = -31665.8825 Press = -143.4431 +Volume = 10962.3170 +---------------- Step 525000 ----- CPU = 5684.4312 (sec) ---------------- +TotEng = -3293.7102 KinEng = 649.9827 Temp = 301.1819 +PotEng = -3943.6929 E_bond = 1.2451 E_angle = 2.1819 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.7637 +E_coul = 26947.5775 E_long = -31665.4610 Press = 462.2283 +Volume = 11039.5792 +---------------- Step 530000 ----- CPU = 5739.4699 (sec) ---------------- +TotEng = -3311.8490 KinEng = 653.4276 Temp = 302.7782 +PotEng = -3965.2766 E_bond = 2.7811 E_angle = 2.3489 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.4936 +E_coul = 26945.1977 E_long = -31664.0979 Press = 31.6098 +Volume = 11083.4627 +---------------- Step 535000 ----- CPU = 5794.8809 (sec) ---------------- +TotEng = -3353.7725 KinEng = 657.1180 Temp = 304.4882 +PotEng = -4010.8905 E_bond = 1.5063 E_angle = 1.5013 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.1199 +E_coul = 26876.5176 E_long = -31665.5355 Press = -66.0955 +Volume = 11031.8394 +---------------- Step 540000 ----- CPU = 5849.8934 (sec) ---------------- +TotEng = -3364.4542 KinEng = 637.1863 Temp = 295.2525 +PotEng = -4001.6405 E_bond = 0.2327 E_angle = 4.1396 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 861.6320 +E_coul = 26796.8713 E_long = -31664.5161 Press = 1830.9664 +Volume = 10984.2866 +---------------- Step 545000 ----- CPU = 5904.4645 (sec) ---------------- +TotEng = -3312.0382 KinEng = 641.6934 Temp = 297.3409 +PotEng = -3953.7316 E_bond = 2.4834 E_angle = 1.2780 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.6233 +E_coul = 26960.7498 E_long = -31666.8660 Press = -216.7845 +Volume = 11218.4189 +---------------- Step 550000 ----- CPU = 5958.9673 (sec) ---------------- +TotEng = -3264.2544 KinEng = 650.0904 Temp = 301.2318 +PotEng = -3914.3448 E_bond = 1.9951 E_angle = 1.2793 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.7727 +E_coul = 27033.7588 E_long = -31665.1507 Press = -410.2072 +Volume = 11074.4802 +---------------- Step 555000 ----- CPU = 6014.4647 (sec) ---------------- +TotEng = -3268.1571 KinEng = 685.9355 Temp = 317.8414 +PotEng = -3954.0926 E_bond = 0.2439 E_angle = 0.8163 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.4395 +E_coul = 26995.4432 E_long = -31666.0355 Press = -672.2028 +Volume = 11136.3760 +---------------- Step 560000 ----- CPU = 6070.9174 (sec) ---------------- +TotEng = -3307.6925 KinEng = 626.2125 Temp = 290.1676 +PotEng = -3933.9050 E_bond = 2.0007 E_angle = 1.2689 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.6773 +E_coul = 27057.9140 E_long = -31665.7660 Press = -1271.6820 +Volume = 11123.8333 +---------------- Step 565000 ----- CPU = 6126.6265 (sec) ---------------- +TotEng = -3284.0848 KinEng = 667.6833 Temp = 309.3838 +PotEng = -3951.7681 E_bond = 0.6407 E_angle = 1.3517 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.4421 +E_coul = 27012.1508 E_long = -31665.3534 Press = -335.6264 +Volume = 10815.3495 +---------------- Step 570000 ----- CPU = 6182.3058 (sec) ---------------- +TotEng = -3310.2989 KinEng = 636.3926 Temp = 294.8847 +PotEng = -3946.6915 E_bond = 1.1423 E_angle = 0.6467 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1889 +E_coul = 26981.3688 E_long = -31665.0381 Press = -154.9040 +Volume = 11092.7774 +---------------- Step 575000 ----- CPU = 6237.2444 (sec) ---------------- +TotEng = -3313.5387 KinEng = 644.4556 Temp = 298.6208 +PotEng = -3957.9943 E_bond = 1.9977 E_angle = 1.7988 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.8112 +E_coul = 26906.7225 E_long = -31667.3244 Press = 1256.1790 +Volume = 10880.9202 +---------------- Step 580000 ----- CPU = 6292.8186 (sec) ---------------- +TotEng = -3327.1254 KinEng = 644.6287 Temp = 298.7010 +PotEng = -3971.7540 E_bond = 3.0313 E_angle = 1.3458 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7631 +E_coul = 26938.6236 E_long = -31664.5179 Press = -167.8054 +Volume = 11149.8298 +---------------- Step 585000 ----- CPU = 6345.0707 (sec) ---------------- +TotEng = -3252.9825 KinEng = 680.5921 Temp = 315.3654 +PotEng = -3933.5745 E_bond = 2.7948 E_angle = 1.7633 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.6628 +E_coul = 26934.6841 E_long = -31665.4795 Press = 1174.8384 +Volume = 10903.1426 +---------------- Step 590000 ----- CPU = 6399.9590 (sec) ---------------- +TotEng = -3301.2007 KinEng = 642.0381 Temp = 297.5007 +PotEng = -3943.2388 E_bond = 3.1860 E_angle = 1.5967 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.2811 +E_coul = 26944.4435 E_long = -31664.7461 Press = 710.6074 +Volume = 10947.3068 +---------------- Step 595000 ----- CPU = 6456.4459 (sec) ---------------- +TotEng = -3287.4358 KinEng = 649.7662 Temp = 301.0816 +PotEng = -3937.2020 E_bond = 3.0508 E_angle = 1.3188 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0436 +E_coul = 26977.4067 E_long = -31666.0219 Press = -17.1168 +Volume = 10907.5550 adapt lambda = 0.7 q1 = -0.168 q2 = 0.042 ----------------- Step 600000 ----- CPU = 3257.5516 (sec) ---------------- -TotEng = -3286.7557 KinEng = 673.5752 Temp = 312.1140 -PotEng = -3960.3309 E_bond = 0.8551 E_angle = 1.5229 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.7113 -E_coul = 26928.3190 E_long = -31696.7391 Press = 1286.1393 -Volume = 10980.9960 ----------------- Step 605000 ----- CPU = 3283.4868 (sec) ---------------- -TotEng = -3283.7584 KinEng = 653.8057 Temp = 302.9534 -PotEng = -3937.5641 E_bond = 0.9593 E_angle = 1.3464 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.1544 -E_coul = 27000.6133 E_long = -31695.6376 Press = 421.5802 -Volume = 10840.7329 ----------------- Step 610000 ----- CPU = 3308.9074 (sec) ---------------- -TotEng = -3366.7656 KinEng = 632.3441 Temp = 293.0088 -PotEng = -3999.1097 E_bond = 1.5934 E_angle = 1.2498 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5897 -E_coul = 26932.6108 E_long = -31694.1534 Press = 70.0111 -Volume = 10891.6713 ----------------- Step 615000 ----- CPU = 3335.0049 (sec) ---------------- -TotEng = -3323.1866 KinEng = 667.8655 Temp = 309.4683 -PotEng = -3991.0521 E_bond = 0.8031 E_angle = 1.9722 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.3085 -E_coul = 26991.8036 E_long = -31698.9394 Press = -765.6580 -Volume = 11008.5002 ----------------- Step 620000 ----- CPU = 3361.2946 (sec) ---------------- -TotEng = -3282.1232 KinEng = 637.8671 Temp = 295.5680 -PotEng = -3919.9904 E_bond = 2.0027 E_angle = 1.6630 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.6596 -E_coul = 27033.9645 E_long = -31697.2801 Press = 779.6495 -Volume = 10593.4508 ----------------- Step 625000 ----- CPU = 3388.6103 (sec) ---------------- -TotEng = -3336.3780 KinEng = 645.9420 Temp = 299.3096 -PotEng = -3982.3200 E_bond = 1.2579 E_angle = 0.8999 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.1157 -E_coul = 26957.1922 E_long = -31696.7856 Press = 65.8139 -Volume = 10998.0327 ----------------- Step 630000 ----- CPU = 3415.8808 (sec) ---------------- -TotEng = -3280.5945 KinEng = 631.6570 Temp = 292.6904 -PotEng = -3912.2515 E_bond = 0.3270 E_angle = 1.6595 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9825 -E_coul = 27052.0286 E_long = -31695.2492 Press = -212.1891 -Volume = 11097.7487 ----------------- Step 635000 ----- CPU = 3443.0643 (sec) ---------------- -TotEng = -3314.5326 KinEng = 655.5008 Temp = 303.7388 -PotEng = -3970.0334 E_bond = 0.6726 E_angle = 1.7240 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 658.2658 -E_coul = 27067.1854 E_long = -31697.8811 Press = -1715.1464 -Volume = 10945.8249 ----------------- Step 640000 ----- CPU = 3470.6671 (sec) ---------------- -TotEng = -3319.7689 KinEng = 626.8453 Temp = 290.4608 -PotEng = -3946.6142 E_bond = 1.3442 E_angle = 1.9096 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2298 -E_coul = 26980.5607 E_long = -31696.6585 Press = 497.3238 -Volume = 11112.7744 ----------------- Step 645000 ----- CPU = 3498.0026 (sec) ---------------- -TotEng = -3271.5131 KinEng = 676.6897 Temp = 313.5571 -PotEng = -3948.2027 E_bond = 1.7611 E_angle = 0.7674 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5932 -E_coul = 26993.3967 E_long = -31692.7211 Press = 303.2085 -Volume = 10907.6033 ----------------- Step 650000 ----- CPU = 3525.6279 (sec) ---------------- -TotEng = -3352.0976 KinEng = 632.3797 Temp = 293.0253 -PotEng = -3984.4773 E_bond = 2.3127 E_angle = 2.0833 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.0669 -E_coul = 26993.7226 E_long = -31697.6629 Press = -986.8835 -Volume = 11145.3920 ----------------- Step 655000 ----- CPU = 3553.0480 (sec) ---------------- -TotEng = -3317.3159 KinEng = 673.3862 Temp = 312.0264 -PotEng = -3990.7021 E_bond = 0.3322 E_angle = 2.3344 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.7337 -E_coul = 26917.7234 E_long = -31694.8258 Press = 106.4784 -Volume = 11246.8534 ----------------- Step 660000 ----- CPU = 3580.5545 (sec) ---------------- -TotEng = -3358.6356 KinEng = 612.2230 Temp = 283.6853 -PotEng = -3970.8586 E_bond = 2.0466 E_angle = 3.3559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7563 -E_coul = 26963.7833 E_long = -31697.8008 Press = -239.1874 -Volume = 11125.2455 ----------------- Step 665000 ----- CPU = 3607.5422 (sec) ---------------- -TotEng = -3281.1286 KinEng = 665.6609 Temp = 308.4467 -PotEng = -3946.7895 E_bond = 1.3869 E_angle = 3.3384 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.2274 -E_coul = 27024.6577 E_long = -31694.3998 Press = -482.2415 -Volume = 11013.3465 ----------------- Step 670000 ----- CPU = 3634.4827 (sec) ---------------- -TotEng = -3295.0012 KinEng = 628.4329 Temp = 291.1964 -PotEng = -3923.4341 E_bond = 1.0698 E_angle = 2.0100 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.2812 -E_coul = 27040.6610 E_long = -31695.4561 Press = -380.7799 -Volume = 11169.1631 ----------------- Step 675000 ----- CPU = 3662.6365 (sec) ---------------- -TotEng = -3276.3480 KinEng = 663.2477 Temp = 307.3286 -PotEng = -3939.5958 E_bond = 0.8179 E_angle = 1.6618 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4019 -E_coul = 26984.1332 E_long = -31698.6106 Press = 642.5822 -Volume = 11009.7430 ----------------- Step 680000 ----- CPU = 3690.2744 (sec) ---------------- -TotEng = -3298.0899 KinEng = 622.0408 Temp = 288.2345 -PotEng = -3920.1307 E_bond = 1.7797 E_angle = 2.3703 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.7714 -E_coul = 27072.8336 E_long = -31695.8857 Press = -420.0144 -Volume = 10950.2352 ----------------- Step 685000 ----- CPU = 3717.6477 (sec) ---------------- -TotEng = -3268.4644 KinEng = 642.6689 Temp = 297.7930 -PotEng = -3911.1333 E_bond = 1.2132 E_angle = 0.7133 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.2296 -E_coul = 27014.8411 E_long = -31697.1304 Press = 808.3071 -Volume = 10956.6940 ----------------- Step 690000 ----- CPU = 3744.9199 (sec) ---------------- -TotEng = -3330.4430 KinEng = 658.4575 Temp = 305.1089 -PotEng = -3988.9005 E_bond = 0.9855 E_angle = 3.3230 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.4416 -E_coul = 26912.3387 E_long = -31697.9892 Press = 326.9942 -Volume = 11264.0041 ----------------- Step 695000 ----- CPU = 3772.2522 (sec) ---------------- -TotEng = -3325.3946 KinEng = 651.2336 Temp = 301.7616 -PotEng = -3976.6283 E_bond = 2.3379 E_angle = 1.3880 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.5773 -E_coul = 26919.2253 E_long = -31698.1568 Press = 556.8012 -Volume = 11054.3589 +---------------- Step 600000 ----- CPU = 6512.2461 (sec) ---------------- +TotEng = -3281.1810 KinEng = 663.9890 Temp = 307.6720 +PotEng = -3945.1700 E_bond = 0.2975 E_angle = 2.6069 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.1129 +E_coul = 26919.6032 E_long = -31666.7905 Press = 1250.3016 +Volume = 11083.0232 +---------------- Step 605000 ----- CPU = 6562.1219 (sec) ---------------- +TotEng = -3301.7978 KinEng = 665.3831 Temp = 308.3180 +PotEng = -3967.1809 E_bond = 0.9384 E_angle = 0.4353 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3219 +E_coul = 26995.8737 E_long = -31663.7502 Press = -1090.6992 +Volume = 11073.8516 +---------------- Step 610000 ----- CPU = 6612.9143 (sec) ---------------- +TotEng = -3322.1586 KinEng = 646.1141 Temp = 299.3894 +PotEng = -3968.2728 E_bond = 0.5806 E_angle = 1.1261 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9841 +E_coul = 26933.4332 E_long = -31667.3967 Press = 94.7401 +Volume = 11065.0994 +---------------- Step 615000 ----- CPU = 6664.4489 (sec) ---------------- +TotEng = -3217.8774 KinEng = 679.5400 Temp = 314.8779 +PotEng = -3897.4174 E_bond = 2.3625 E_angle = 1.3725 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3605 +E_coul = 27042.0275 E_long = -31665.5404 Press = 78.7259 +Volume = 10933.4873 +---------------- Step 620000 ----- CPU = 6715.7580 (sec) ---------------- +TotEng = -3268.9010 KinEng = 647.2512 Temp = 299.9162 +PotEng = -3916.1521 E_bond = 1.0027 E_angle = 1.1254 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.0170 +E_coul = 27048.8673 E_long = -31669.1646 Press = -676.2053 +Volume = 10971.0680 +---------------- Step 625000 ----- CPU = 6772.0632 (sec) ---------------- +TotEng = -3270.6632 KinEng = 664.3930 Temp = 307.8592 +PotEng = -3935.0562 E_bond = 0.5235 E_angle = 2.2611 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.8157 +E_coul = 27005.0592 E_long = -31661.7158 Press = -416.1257 +Volume = 11080.0869 +---------------- Step 630000 ----- CPU = 6829.1157 (sec) ---------------- +TotEng = -3304.5075 KinEng = 677.3130 Temp = 313.8460 +PotEng = -3981.8205 E_bond = 1.4544 E_angle = 2.2067 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.8841 +E_coul = 26947.2499 E_long = -31664.6156 Press = -509.5949 +Volume = 10981.7115 +---------------- Step 635000 ----- CPU = 6885.2602 (sec) ---------------- +TotEng = -3276.5528 KinEng = 680.5910 Temp = 315.3649 +PotEng = -3957.1439 E_bond = 1.4066 E_angle = 1.5639 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6719 +E_coul = 26938.9140 E_long = -31666.7003 Press = 932.6063 +Volume = 10773.2345 +---------------- Step 640000 ----- CPU = 6939.0367 (sec) ---------------- +TotEng = -3309.2080 KinEng = 634.3162 Temp = 293.9226 +PotEng = -3943.5243 E_bond = 0.4766 E_angle = 1.6164 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.0390 +E_coul = 26944.8734 E_long = -31664.5297 Press = 903.1847 +Volume = 10995.9710 +---------------- Step 645000 ----- CPU = 6994.7440 (sec) ---------------- +TotEng = -3339.7806 KinEng = 671.1090 Temp = 310.9712 +PotEng = -4010.8896 E_bond = 1.0935 E_angle = 1.8462 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1138 +E_coul = 26880.9528 E_long = -31665.8960 Press = 285.3407 +Volume = 10962.1361 +---------------- Step 650000 ----- CPU = 7050.6552 (sec) ---------------- +TotEng = -3247.4698 KinEng = 688.5096 Temp = 319.0341 +PotEng = -3935.9794 E_bond = 0.1995 E_angle = 2.5301 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0837 +E_coul = 27000.2021 E_long = -31665.9948 Press = 315.1042 +Volume = 10671.3384 +---------------- Step 655000 ----- CPU = 7106.7767 (sec) ---------------- +TotEng = -3250.1446 KinEng = 653.6386 Temp = 302.8760 +PotEng = -3903.7831 E_bond = 1.4785 E_angle = 0.8982 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4442 +E_coul = 27008.5693 E_long = -31666.1734 Press = 468.9945 +Volume = 11169.1291 +---------------- Step 660000 ----- CPU = 7161.4451 (sec) ---------------- +TotEng = -3286.6978 KinEng = 639.4716 Temp = 296.3114 +PotEng = -3926.1694 E_bond = 1.6066 E_angle = 1.4800 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.1281 +E_coul = 26956.5271 E_long = -31666.9112 Press = 1310.9153 +Volume = 10932.3154 +---------------- Step 665000 ----- CPU = 7216.8842 (sec) ---------------- +TotEng = -3340.4525 KinEng = 635.2997 Temp = 294.3783 +PotEng = -3975.7522 E_bond = 0.9907 E_angle = 1.5672 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.7099 +E_coul = 26907.9773 E_long = -31663.9972 Press = 494.9100 +Volume = 11008.5980 +---------------- Step 670000 ----- CPU = 7270.7894 (sec) ---------------- +TotEng = -3292.4009 KinEng = 624.5926 Temp = 289.4169 +PotEng = -3916.9935 E_bond = 0.7176 E_angle = 1.9514 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.2142 +E_coul = 27010.9312 E_long = -31662.8079 Press = 142.4258 +Volume = 10975.9777 +---------------- Step 675000 ----- CPU = 7324.5935 (sec) ---------------- +TotEng = -3277.0129 KinEng = 634.4331 Temp = 293.9767 +PotEng = -3911.4460 E_bond = 1.6076 E_angle = 1.3051 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.7015 +E_coul = 27003.2567 E_long = -31661.3168 Press = 40.9110 +Volume = 11035.9337 +---------------- Step 680000 ----- CPU = 7379.3040 (sec) ---------------- +TotEng = -3378.1959 KinEng = 626.3944 Temp = 290.2518 +PotEng = -4004.5903 E_bond = 0.3180 E_angle = 0.9333 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.8159 +E_coul = 26935.7783 E_long = -31667.4359 Press = -717.8344 +Volume = 10781.7947 +---------------- Step 685000 ----- CPU = 7434.4874 (sec) ---------------- +TotEng = -3277.7814 KinEng = 664.0430 Temp = 307.6971 +PotEng = -3941.8244 E_bond = 0.3277 E_angle = 0.5570 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.3954 +E_coul = 26960.9907 E_long = -31661.0952 Press = 492.7126 +Volume = 10885.1230 +---------------- Step 690000 ----- CPU = 7488.0867 (sec) ---------------- +TotEng = -3267.9027 KinEng = 639.8343 Temp = 296.4795 +PotEng = -3907.7369 E_bond = 1.3995 E_angle = 1.5297 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9625 +E_coul = 27009.2540 E_long = -31665.8827 Press = 504.4155 +Volume = 10961.1202 +---------------- Step 695000 ----- CPU = 7543.3450 (sec) ---------------- +TotEng = -3233.5878 KinEng = 663.3017 Temp = 307.3536 +PotEng = -3896.8895 E_bond = 2.0066 E_angle = 1.3472 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7038 +E_coul = 27018.8786 E_long = -31667.8256 Press = 203.0081 +Volume = 11366.4084 adapt lambda = 0.65 q1 = -0.156 q2 = 0.039 ----------------- Step 700000 ----- CPU = 3799.9698 (sec) ---------------- -TotEng = -3288.5793 KinEng = 635.8093 Temp = 294.6144 -PotEng = -3924.3886 E_bond = 0.5552 E_angle = 4.9859 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.6903 -E_coul = 27018.8816 E_long = -31696.5016 Press = 71.5096 -Volume = 11052.1157 ----------------- Step 705000 ----- CPU = 3825.4573 (sec) ---------------- -TotEng = -3344.1917 KinEng = 649.2507 Temp = 300.8427 -PotEng = -3993.4424 E_bond = 1.6624 E_angle = 3.0223 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.9483 -E_coul = 26887.4809 E_long = -31695.5563 Press = 779.9936 -Volume = 11014.2710 ----------------- Step 710000 ----- CPU = 3851.4950 (sec) ---------------- -TotEng = -3269.6560 KinEng = 650.9614 Temp = 301.6354 -PotEng = -3920.6174 E_bond = 0.5061 E_angle = 2.4603 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.7124 -E_coul = 27065.2091 E_long = -31693.5054 Press = -327.4397 -Volume = 10781.9768 ----------------- Step 715000 ----- CPU = 3877.7027 (sec) ---------------- -TotEng = -3288.5112 KinEng = 660.8912 Temp = 306.2366 -PotEng = -3949.4024 E_bond = 0.4205 E_angle = 2.6574 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.6219 -E_coul = 27028.0560 E_long = -31696.1582 Press = -775.7687 -Volume = 11339.3919 ----------------- Step 720000 ----- CPU = 3903.5553 (sec) ---------------- -TotEng = -3341.2437 KinEng = 658.8628 Temp = 305.2967 -PotEng = -4000.1066 E_bond = 1.7683 E_angle = 2.4952 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2992 -E_coul = 26932.1676 E_long = -31694.8368 Press = -161.0121 -Volume = 10962.8407 ----------------- Step 725000 ----- CPU = 3930.7256 (sec) ---------------- -TotEng = -3311.6543 KinEng = 628.7296 Temp = 291.3339 -PotEng = -3940.3839 E_bond = 1.8277 E_angle = 1.5407 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1159 -E_coul = 26995.6372 E_long = -31695.5054 Press = 229.3290 -Volume = 11162.7128 ----------------- Step 730000 ----- CPU = 3958.7239 (sec) ---------------- -TotEng = -3338.2434 KinEng = 634.0390 Temp = 293.7941 -PotEng = -3972.2824 E_bond = 0.7059 E_angle = 3.7185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.0949 -E_coul = 26996.5515 E_long = -31696.3532 Press = -709.8180 -Volume = 11037.0003 ----------------- Step 735000 ----- CPU = 3986.0359 (sec) ---------------- -TotEng = -3289.6210 KinEng = 672.1766 Temp = 311.4659 -PotEng = -3961.7976 E_bond = 1.2229 E_angle = 2.9072 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.5196 -E_coul = 26965.8978 E_long = -31696.3451 Press = 407.4248 -Volume = 10913.0841 ----------------- Step 740000 ----- CPU = 4013.4834 (sec) ---------------- -TotEng = -3313.7001 KinEng = 639.5373 Temp = 296.3419 -PotEng = -3953.2374 E_bond = 3.1088 E_angle = 1.9351 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2480 -E_coul = 26980.1792 E_long = -31696.7085 Press = 401.3674 -Volume = 10968.0286 ----------------- Step 745000 ----- CPU = 4040.8006 (sec) ---------------- -TotEng = -3280.4813 KinEng = 655.6999 Temp = 303.8311 -PotEng = -3936.1812 E_bond = 2.1691 E_angle = 1.7080 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7674 -E_coul = 26989.9009 E_long = -31692.7266 Press = 517.1966 -Volume = 10913.6924 ----------------- Step 750000 ----- CPU = 4068.2321 (sec) ---------------- -TotEng = -3352.7051 KinEng = 635.8785 Temp = 294.6465 -PotEng = -3988.5836 E_bond = 2.0759 E_angle = 3.6742 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.6886 -E_coul = 26891.9003 E_long = -31696.9227 Press = 950.4682 -Volume = 11004.4252 ----------------- Step 755000 ----- CPU = 4096.4055 (sec) ---------------- -TotEng = -3306.2564 KinEng = 666.7237 Temp = 308.9392 -PotEng = -3972.9801 E_bond = 2.1891 E_angle = 2.1114 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.7083 -E_coul = 26950.4019 E_long = -31694.3908 Press = 1057.5569 -Volume = 10654.0804 ----------------- Step 760000 ----- CPU = 4124.3585 (sec) ---------------- -TotEng = -3337.0546 KinEng = 655.8825 Temp = 303.9157 -PotEng = -3992.9371 E_bond = 1.3200 E_angle = 1.3829 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.5964 -E_coul = 26993.8781 E_long = -31694.1145 Press = -857.1421 -Volume = 10834.6402 ----------------- Step 765000 ----- CPU = 4151.7020 (sec) ---------------- -TotEng = -3400.1961 KinEng = 604.5937 Temp = 280.1501 -PotEng = -4004.7898 E_bond = 0.3957 E_angle = 1.6042 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.2570 -E_coul = 26891.1516 E_long = -31696.1984 Press = 641.8381 -Volume = 10857.5803 ----------------- Step 770000 ----- CPU = 4179.2232 (sec) ---------------- -TotEng = -3350.8602 KinEng = 617.3569 Temp = 286.0641 -PotEng = -3968.2171 E_bond = 1.2583 E_angle = 1.2214 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.4811 -E_coul = 26968.9555 E_long = -31694.1334 Press = 297.4269 -Volume = 10856.9968 ----------------- Step 775000 ----- CPU = 4207.1601 (sec) ---------------- -TotEng = -3361.0646 KinEng = 624.2634 Temp = 289.2644 -PotEng = -3985.3280 E_bond = 1.3450 E_angle = 2.2580 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4128 -E_coul = 26956.4562 E_long = -31696.8000 Press = -3.7759 -Volume = 10901.2024 ----------------- Step 780000 ----- CPU = 4234.9411 (sec) ---------------- -TotEng = -3374.2917 KinEng = 606.1081 Temp = 280.8518 -PotEng = -3980.3998 E_bond = 2.4530 E_angle = 0.5237 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8216 -E_coul = 26957.5402 E_long = -31694.7383 Press = 265.2023 -Volume = 10862.5987 ----------------- Step 785000 ----- CPU = 4262.7893 (sec) ---------------- -TotEng = -3358.1140 KinEng = 614.2647 Temp = 284.6313 -PotEng = -3972.3787 E_bond = 0.1975 E_angle = 1.2500 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 812.1718 -E_coul = 26913.2141 E_long = -31699.2121 Press = 933.9179 -Volume = 11203.1131 ----------------- Step 790000 ----- CPU = 4289.8632 (sec) ---------------- -TotEng = -3258.5200 KinEng = 664.5478 Temp = 307.9309 -PotEng = -3923.0678 E_bond = 0.4689 E_angle = 1.3421 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.1048 -E_coul = 27019.2802 E_long = -31695.2638 Press = 148.3227 -Volume = 11158.1035 ----------------- Step 795000 ----- CPU = 4317.3108 (sec) ---------------- -TotEng = -3281.0787 KinEng = 676.5769 Temp = 313.5049 -PotEng = -3957.6556 E_bond = 0.3541 E_angle = 1.7465 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7517 -E_coul = 27018.3164 E_long = -31694.8243 Press = -861.2890 -Volume = 11145.1045 +---------------- Step 700000 ----- CPU = 7599.5226 (sec) ---------------- +TotEng = -3341.3615 KinEng = 657.4687 Temp = 304.6507 +PotEng = -3998.8302 E_bond = 1.2327 E_angle = 2.5924 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4811 +E_coul = 26926.3194 E_long = -31667.4557 Press = -722.9886 +Volume = 11205.2253 +---------------- Step 705000 ----- CPU = 7650.6264 (sec) ---------------- +TotEng = -3286.3322 KinEng = 655.3005 Temp = 303.6460 +PotEng = -3941.6327 E_bond = 3.0706 E_angle = 3.9854 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1254 +E_coul = 26968.3189 E_long = -31666.1330 Press = 67.3075 +Volume = 10950.6639 +---------------- Step 710000 ----- CPU = 7703.1145 (sec) ---------------- +TotEng = -3275.0381 KinEng = 680.7992 Temp = 315.4614 +PotEng = -3955.8373 E_bond = 1.5341 E_angle = 2.5603 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6282 +E_coul = 26942.3419 E_long = -31665.9019 Press = 270.6248 +Volume = 10918.5036 +---------------- Step 715000 ----- CPU = 7755.8071 (sec) ---------------- +TotEng = -3352.1289 KinEng = 625.1856 Temp = 289.6917 +PotEng = -3977.3145 E_bond = 2.2417 E_angle = 1.5897 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8584 +E_coul = 26935.6216 E_long = -31663.6259 Press = -12.8214 +Volume = 11038.4748 +---------------- Step 720000 ----- CPU = 7805.6824 (sec) ---------------- +TotEng = -3295.9304 KinEng = 634.8142 Temp = 294.1533 +PotEng = -3930.7445 E_bond = 2.4933 E_angle = 1.2020 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2563 +E_coul = 27016.8503 E_long = -31668.5463 Press = -776.1316 +Volume = 11078.5788 +---------------- Step 725000 ----- CPU = 7860.6504 (sec) ---------------- +TotEng = -3316.4107 KinEng = 657.9574 Temp = 304.8772 +PotEng = -3974.3681 E_bond = 1.5108 E_angle = 1.7364 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.7176 +E_coul = 26917.5659 E_long = -31663.8988 Press = 651.5028 +Volume = 10746.3663 +---------------- Step 730000 ----- CPU = 7916.0024 (sec) ---------------- +TotEng = -3281.3780 KinEng = 641.5781 Temp = 297.2875 +PotEng = -3922.9562 E_bond = 2.6545 E_angle = 0.6376 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1149 +E_coul = 27017.5235 E_long = -31664.8867 Press = -942.9722 +Volume = 11381.5305 +---------------- Step 735000 ----- CPU = 7972.1724 (sec) ---------------- +TotEng = -3340.8771 KinEng = 632.8913 Temp = 293.2623 +PotEng = -3973.7684 E_bond = 0.8429 E_angle = 3.2223 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.8364 +E_coul = 26937.5723 E_long = -31661.2423 Press = -166.9148 +Volume = 11014.4418 +---------------- Step 740000 ----- CPU = 8026.6290 (sec) ---------------- +TotEng = -3357.1725 KinEng = 602.2543 Temp = 279.0661 +PotEng = -3959.4268 E_bond = 1.7437 E_angle = 1.8999 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.9336 +E_coul = 27007.8845 E_long = -31662.8884 Press = -942.7668 +Volume = 11028.1554 +---------------- Step 745000 ----- CPU = 8082.1550 (sec) ---------------- +TotEng = -3321.2580 KinEng = 630.6830 Temp = 292.2391 +PotEng = -3951.9410 E_bond = 0.5055 E_angle = 1.7107 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.4973 +E_coul = 26968.5063 E_long = -31667.1608 Press = 1.3819 +Volume = 10961.6902 +---------------- Step 750000 ----- CPU = 8136.8757 (sec) ---------------- +TotEng = -3308.7212 KinEng = 624.6213 Temp = 289.4302 +PotEng = -3933.3424 E_bond = 1.2691 E_angle = 1.4768 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7622 +E_coul = 26980.7850 E_long = -31664.6355 Press = 225.2618 +Volume = 11014.2898 +---------------- Step 755000 ----- CPU = 8191.4027 (sec) ---------------- +TotEng = -3297.6001 KinEng = 661.6274 Temp = 306.5777 +PotEng = -3959.2275 E_bond = 0.6912 E_angle = 1.6591 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.4524 +E_coul = 27029.0871 E_long = -31666.1172 Press = -1316.9287 +Volume = 10880.5904 +---------------- Step 760000 ----- CPU = 8247.0923 (sec) ---------------- +TotEng = -3273.9792 KinEng = 658.3236 Temp = 305.0469 +PotEng = -3932.3028 E_bond = 1.8784 E_angle = 2.8019 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4884 +E_coul = 27018.5257 E_long = -31667.9971 Press = -764.0814 +Volume = 11195.2645 +---------------- Step 765000 ----- CPU = 8302.7638 (sec) ---------------- +TotEng = -3343.6495 KinEng = 630.7877 Temp = 292.2876 +PotEng = -3974.4372 E_bond = 0.4783 E_angle = 1.7319 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.5462 +E_coul = 26917.2512 E_long = -31665.4448 Press = 661.1479 +Volume = 10694.7646 +---------------- Step 770000 ----- CPU = 8357.6932 (sec) ---------------- +TotEng = -3373.6751 KinEng = 624.7310 Temp = 289.4811 +PotEng = -3998.4061 E_bond = 1.1408 E_angle = 1.4762 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.2932 +E_coul = 26949.8129 E_long = -31664.1292 Press = -1478.4242 +Volume = 11136.1946 +---------------- Step 775000 ----- CPU = 8412.5064 (sec) ---------------- +TotEng = -3322.4203 KinEng = 674.0253 Temp = 312.3226 +PotEng = -3996.4457 E_bond = 1.5074 E_angle = 1.7884 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1616 +E_coul = 26925.9080 E_long = -31667.8110 Press = -324.3180 +Volume = 10932.4591 +---------------- Step 780000 ----- CPU = 8468.5087 (sec) ---------------- +TotEng = -3327.5812 KinEng = 613.4575 Temp = 284.2573 +PotEng = -3941.0387 E_bond = 2.7417 E_angle = 1.2144 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.8372 +E_coul = 26987.0820 E_long = -31666.9140 Press = -122.1460 +Volume = 11104.3855 +---------------- Step 785000 ----- CPU = 8524.2354 (sec) ---------------- +TotEng = -3272.2359 KinEng = 639.2679 Temp = 296.2170 +PotEng = -3911.5039 E_bond = 1.1189 E_angle = 2.2312 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.8759 +E_coul = 27045.8826 E_long = -31666.6124 Press = 26.6112 +Volume = 10801.1004 +---------------- Step 790000 ----- CPU = 8578.5330 (sec) ---------------- +TotEng = -3340.7739 KinEng = 632.2020 Temp = 292.9429 +PotEng = -3972.9759 E_bond = 1.6833 E_angle = 2.3685 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9162 +E_coul = 26969.3372 E_long = -31665.2811 Press = -502.1868 +Volume = 10906.1391 +---------------- Step 795000 ----- CPU = 8633.9278 (sec) ---------------- +TotEng = -3292.4294 KinEng = 636.3864 Temp = 294.8818 +PotEng = -3928.8159 E_bond = 1.0089 E_angle = 2.3857 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6651 +E_coul = 27010.3918 E_long = -31667.2673 Press = -27.6600 +Volume = 10881.1156 adapt lambda = 0.6 q1 = -0.144 q2 = 0.036 ----------------- Step 800000 ----- CPU = 4345.0384 (sec) ---------------- -TotEng = -3336.2824 KinEng = 643.2815 Temp = 298.0768 -PotEng = -3979.5639 E_bond = 1.2605 E_angle = 1.6899 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3939 -E_coul = 26951.2911 E_long = -31696.1994 Press = 502.7766 -Volume = 10811.0653 ----------------- Step 805000 ----- CPU = 4371.1398 (sec) ---------------- -TotEng = -3300.1895 KinEng = 672.6202 Temp = 311.6715 -PotEng = -3972.8097 E_bond = 0.9570 E_angle = 1.3213 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.9901 -E_coul = 26941.8238 E_long = -31694.9018 Press = 549.6916 -Volume = 11008.3494 ----------------- Step 810000 ----- CPU = 4396.4437 (sec) ---------------- -TotEng = -3299.7519 KinEng = 665.7491 Temp = 308.4876 -PotEng = -3965.5010 E_bond = 1.0042 E_angle = 1.7856 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4246 -E_coul = 26972.2428 E_long = -31695.9581 Press = 91.6614 -Volume = 11053.3374 ----------------- Step 815000 ----- CPU = 4421.5488 (sec) ---------------- -TotEng = -3293.5422 KinEng = 662.9807 Temp = 307.2048 -PotEng = -3956.5229 E_bond = 1.9925 E_angle = 1.6531 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6662 -E_coul = 27001.5071 E_long = -31696.3418 Press = -595.9048 -Volume = 11215.8040 ----------------- Step 820000 ----- CPU = 4447.1064 (sec) ---------------- -TotEng = -3233.1271 KinEng = 681.2027 Temp = 315.6483 -PotEng = -3914.3298 E_bond = 0.7782 E_angle = 2.0051 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.7468 -E_coul = 27059.2001 E_long = -31694.0600 Press = -146.3384 -Volume = 10889.4404 ----------------- Step 825000 ----- CPU = 4475.3283 (sec) ---------------- -TotEng = -3260.3312 KinEng = 662.8299 Temp = 307.1350 -PotEng = -3923.1612 E_bond = 0.7682 E_angle = 1.9354 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.5658 -E_coul = 27046.7824 E_long = -31695.2129 Press = 161.3802 -Volume = 10800.3475 ----------------- Step 830000 ----- CPU = 4502.6951 (sec) ---------------- -TotEng = -3307.4545 KinEng = 638.6755 Temp = 295.9425 -PotEng = -3946.1300 E_bond = 0.8319 E_angle = 1.6169 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9757 -E_coul = 27000.4327 E_long = -31695.9871 Press = -238.7388 -Volume = 11104.3415 ----------------- Step 835000 ----- CPU = 4530.2172 (sec) ---------------- -TotEng = -3336.5643 KinEng = 642.1350 Temp = 297.5455 -PotEng = -3978.6993 E_bond = 0.3253 E_angle = 1.2003 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.7111 -E_coul = 26917.8657 E_long = -31694.8018 Press = 1182.8943 -Volume = 10791.7495 ----------------- Step 840000 ----- CPU = 4558.0869 (sec) ---------------- -TotEng = -3327.6869 KinEng = 619.5112 Temp = 287.0624 -PotEng = -3947.1981 E_bond = 1.2011 E_angle = 1.9038 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.5719 -E_coul = 27026.8654 E_long = -31693.7403 Press = -751.9425 -Volume = 11095.8942 ----------------- Step 845000 ----- CPU = 4585.6327 (sec) ---------------- -TotEng = -3337.3124 KinEng = 643.0616 Temp = 297.9749 -PotEng = -3980.3740 E_bond = 1.6343 E_angle = 2.2284 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0550 -E_coul = 26963.4720 E_long = -31694.7637 Press = 141.4922 -Volume = 10688.1094 ----------------- Step 850000 ----- CPU = 4613.1314 (sec) ---------------- -TotEng = -3276.4025 KinEng = 647.3447 Temp = 299.9596 -PotEng = -3923.7472 E_bond = 0.3566 E_angle = 1.7346 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.1900 -E_coul = 27052.3778 E_long = -31693.4063 Press = -490.7275 -Volume = 11153.1257 ----------------- Step 855000 ----- CPU = 4641.0584 (sec) ---------------- -TotEng = -3340.3328 KinEng = 631.4017 Temp = 292.5721 -PotEng = -3971.7345 E_bond = 0.9481 E_angle = 2.8112 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.3134 -E_coul = 26995.2121 E_long = -31695.0193 Press = -644.9582 -Volume = 11078.5991 ----------------- Step 860000 ----- CPU = 4669.2265 (sec) ---------------- -TotEng = -3356.8111 KinEng = 604.3476 Temp = 280.0360 -PotEng = -3961.1586 E_bond = 0.8874 E_angle = 2.2071 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3946 -E_coul = 27018.5057 E_long = -31699.1534 Press = -518.2708 -Volume = 10847.6844 ----------------- Step 865000 ----- CPU = 4696.8535 (sec) ---------------- -TotEng = -3336.2457 KinEng = 641.8125 Temp = 297.3961 -PotEng = -3978.0582 E_bond = 0.5182 E_angle = 2.4374 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.2924 -E_coul = 26938.7115 E_long = -31695.0176 Press = 691.2574 -Volume = 10864.8508 ----------------- Step 870000 ----- CPU = 4724.2122 (sec) ---------------- -TotEng = -3287.6912 KinEng = 655.5411 Temp = 303.7575 -PotEng = -3943.2324 E_bond = 1.2653 E_angle = 2.2389 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8111 -E_coul = 26983.7331 E_long = -31696.2808 Press = 602.2266 -Volume = 10952.3684 ----------------- Step 875000 ----- CPU = 4751.8166 (sec) ---------------- -TotEng = -3302.6988 KinEng = 634.6543 Temp = 294.0792 -PotEng = -3937.3531 E_bond = 1.1109 E_angle = 1.9110 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.9282 -E_coul = 27020.6188 E_long = -31693.9219 Press = -483.3578 -Volume = 11119.6363 ----------------- Step 880000 ----- CPU = 4779.5497 (sec) ---------------- -TotEng = -3301.8949 KinEng = 646.5954 Temp = 299.6124 -PotEng = -3948.4903 E_bond = 1.0064 E_angle = 0.6885 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.0609 -E_coul = 27018.4285 E_long = -31697.6746 Press = -140.7106 -Volume = 10964.6585 ----------------- Step 885000 ----- CPU = 4807.2673 (sec) ---------------- -TotEng = -3331.2164 KinEng = 639.9109 Temp = 296.5150 -PotEng = -3971.1274 E_bond = 0.2985 E_angle = 1.9349 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.4527 -E_coul = 26952.0329 E_long = -31692.8464 Press = 186.7991 -Volume = 11106.7627 ----------------- Step 890000 ----- CPU = 4834.9897 (sec) ---------------- -TotEng = -3266.5429 KinEng = 673.0280 Temp = 311.8604 -PotEng = -3939.5709 E_bond = 0.8094 E_angle = 0.5100 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.4430 -E_coul = 27071.3907 E_long = -31694.7239 Press = -1261.4741 -Volume = 10981.3405 ----------------- Step 895000 ----- CPU = 4863.1078 (sec) ---------------- -TotEng = -3226.5789 KinEng = 701.4012 Temp = 325.0077 -PotEng = -3927.9802 E_bond = 0.6393 E_angle = 2.4529 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.4506 -E_coul = 26971.2703 E_long = -31694.7933 Press = 1386.0314 -Volume = 10977.0769 +---------------- Step 800000 ----- CPU = 8687.7257 (sec) ---------------- +TotEng = -3317.6578 KinEng = 660.3748 Temp = 305.9973 +PotEng = -3978.0326 E_bond = 0.8814 E_angle = 1.2672 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1933 +E_coul = 26926.1701 E_long = -31662.5446 Press = -34.5131 +Volume = 11205.6682 +---------------- Step 805000 ----- CPU = 8733.2973 (sec) ---------------- +TotEng = -3332.9215 KinEng = 679.3490 Temp = 314.7894 +PotEng = -4012.2705 E_bond = 2.1048 E_angle = 1.8758 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.0423 +E_coul = 26852.6233 E_long = -31665.9167 Press = 571.1158 +Volume = 11003.4667 +---------------- Step 810000 ----- CPU = 8778.8590 (sec) ---------------- +TotEng = -3266.2801 KinEng = 638.1016 Temp = 295.6766 +PotEng = -3904.3817 E_bond = 2.0581 E_angle = 1.5721 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.0435 +E_coul = 27033.0674 E_long = -31665.1229 Press = 111.3253 +Volume = 10980.8448 +---------------- Step 815000 ----- CPU = 8824.6049 (sec) ---------------- +TotEng = -3253.0459 KinEng = 641.3505 Temp = 297.1821 +PotEng = -3894.3964 E_bond = 1.3611 E_angle = 1.1607 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7104 +E_coul = 27049.9738 E_long = -31667.6024 Press = -204.7702 +Volume = 11051.9439 +---------------- Step 820000 ----- CPU = 8871.9803 (sec) ---------------- +TotEng = -3289.5621 KinEng = 644.2179 Temp = 298.5107 +PotEng = -3933.7800 E_bond = 1.1378 E_angle = 1.5599 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.5496 +E_coul = 27034.4111 E_long = -31665.4384 Press = -788.4690 +Volume = 10849.2737 +---------------- Step 825000 ----- CPU = 8926.5271 (sec) ---------------- +TotEng = -3286.0739 KinEng = 649.4819 Temp = 300.9499 +PotEng = -3935.5558 E_bond = 1.7179 E_angle = 0.8364 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7501 +E_coul = 27006.7819 E_long = -31665.6420 Press = -241.9896 +Volume = 10940.3191 +---------------- Step 830000 ----- CPU = 8982.5758 (sec) ---------------- +TotEng = -3311.7237 KinEng = 647.4047 Temp = 299.9874 +PotEng = -3959.1284 E_bond = 1.6569 E_angle = 1.6319 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7823 +E_coul = 26943.3392 E_long = -31660.5387 Press = 422.2343 +Volume = 10879.2403 +---------------- Step 835000 ----- CPU = 9039.9287 (sec) ---------------- +TotEng = -3280.9665 KinEng = 640.5733 Temp = 296.8219 +PotEng = -3921.5399 E_bond = 0.1819 E_angle = 1.5042 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.6329 +E_coul = 26974.7181 E_long = -31662.5769 Press = 575.6034 +Volume = 11105.6055 +---------------- Step 840000 ----- CPU = 9093.3960 (sec) ---------------- +TotEng = -3365.6445 KinEng = 634.5896 Temp = 294.0493 +PotEng = -4000.2341 E_bond = 2.0537 E_angle = 1.7711 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.6895 +E_coul = 26889.0376 E_long = -31666.7860 Press = -41.2181 +Volume = 10982.1800 +---------------- Step 845000 ----- CPU = 9149.2659 (sec) ---------------- +TotEng = -3348.6792 KinEng = 629.5405 Temp = 291.7097 +PotEng = -3978.2197 E_bond = 1.7623 E_angle = 0.9769 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.5142 +E_coul = 26942.7725 E_long = -31667.2455 Press = -291.4493 +Volume = 10884.9279 +---------------- Step 850000 ----- CPU = 9205.0979 (sec) ---------------- +TotEng = -3326.2737 KinEng = 631.7493 Temp = 292.7331 +PotEng = -3958.0230 E_bond = 1.4359 E_angle = 0.9611 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6207 +E_coul = 26971.2415 E_long = -31665.2822 Press = -477.1957 +Volume = 11046.1679 +---------------- Step 855000 ----- CPU = 9261.9189 (sec) ---------------- +TotEng = -3191.1594 KinEng = 682.8334 Temp = 316.4039 +PotEng = -3873.9927 E_bond = 3.5211 E_angle = 2.3278 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 662.3270 +E_coul = 27120.3070 E_long = -31662.4756 Press = -1082.1975 +Volume = 11008.8591 +---------------- Step 860000 ----- CPU = 9310.1455 (sec) ---------------- +TotEng = -3365.4292 KinEng = 612.8183 Temp = 283.9611 +PotEng = -3978.2475 E_bond = 2.1418 E_angle = 2.9215 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.2016 +E_coul = 26960.6095 E_long = -31665.1221 Press = -708.9923 +Volume = 10912.1950 +---------------- Step 865000 ----- CPU = 9360.9632 (sec) ---------------- +TotEng = -3249.8917 KinEng = 671.3411 Temp = 311.0788 +PotEng = -3921.2328 E_bond = 1.2789 E_angle = 1.5003 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.4725 +E_coul = 26972.5818 E_long = -31666.0664 Press = 766.6021 +Volume = 11089.4063 +---------------- Step 870000 ----- CPU = 9411.6496 (sec) ---------------- +TotEng = -3389.0156 KinEng = 649.8172 Temp = 301.1053 +PotEng = -4038.8328 E_bond = 1.2357 E_angle = 3.2640 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.9974 +E_coul = 26905.8526 E_long = -31665.1825 Press = -1366.3415 +Volume = 11028.6466 +---------------- Step 875000 ----- CPU = 9459.4141 (sec) ---------------- +TotEng = -3237.7195 KinEng = 665.3453 Temp = 308.3005 +PotEng = -3903.0649 E_bond = 0.1543 E_angle = 4.0153 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1502 +E_coul = 27035.7109 E_long = -31664.0956 Press = 165.2728 +Volume = 10882.7358 +---------------- Step 880000 ----- CPU = 9509.4305 (sec) ---------------- +TotEng = -3256.2489 KinEng = 660.8910 Temp = 306.2365 +PotEng = -3917.1400 E_bond = 1.6521 E_angle = 2.2044 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6439 +E_coul = 26996.0627 E_long = -31662.7030 Press = 690.4516 +Volume = 10796.1124 +---------------- Step 885000 ----- CPU = 9558.8052 (sec) ---------------- +TotEng = -3308.4596 KinEng = 675.9544 Temp = 313.2164 +PotEng = -3984.4140 E_bond = 1.8448 E_angle = 1.9232 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0000 +E_coul = 26936.3344 E_long = -31665.5164 Press = -362.2359 +Volume = 10985.6408 +---------------- Step 890000 ----- CPU = 9612.0717 (sec) ---------------- +TotEng = -3332.5245 KinEng = 626.1488 Temp = 290.1381 +PotEng = -3958.6733 E_bond = 1.0339 E_angle = 1.3177 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.2218 +E_coul = 26981.6464 E_long = -31664.8931 Press = -637.8010 +Volume = 11080.9981 +---------------- Step 895000 ----- CPU = 9661.7570 (sec) ---------------- +TotEng = -3272.6303 KinEng = 680.5626 Temp = 315.3517 +PotEng = -3953.1928 E_bond = 1.2806 E_angle = 0.7942 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.3625 +E_coul = 26995.7713 E_long = -31665.4014 Press = -371.9193 +Volume = 10841.4869 adapt lambda = 0.55 q1 = -0.132 q2 = 0.033 ----------------- Step 900000 ----- CPU = 4890.7673 (sec) ---------------- -TotEng = -3312.1936 KinEng = 626.0833 Temp = 290.1077 -PotEng = -3938.2769 E_bond = 1.0771 E_angle = 1.2333 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6329 -E_coul = 27006.8881 E_long = -31693.1084 Press = 235.4017 -Volume = 10879.3495 ----------------- Step 905000 ----- CPU = 4916.7764 (sec) ---------------- -TotEng = -3269.5724 KinEng = 647.4385 Temp = 300.0031 -PotEng = -3917.0109 E_bond = 0.3909 E_angle = 1.2848 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.3629 -E_coul = 27018.1343 E_long = -31696.1838 Press = 835.7695 -Volume = 10836.0582 ----------------- Step 910000 ----- CPU = 4942.7826 (sec) ---------------- -TotEng = -3259.7098 KinEng = 619.8806 Temp = 287.2336 -PotEng = -3879.5904 E_bond = 1.1693 E_angle = 0.9127 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.7481 -E_coul = 27105.0203 E_long = -31694.4408 Press = -267.7404 -Volume = 10986.2906 ----------------- Step 915000 ----- CPU = 4968.8374 (sec) ---------------- -TotEng = -3341.9220 KinEng = 658.8574 Temp = 305.2942 -PotEng = -4000.7794 E_bond = 1.4726 E_angle = 0.8096 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.7065 -E_coul = 26903.0517 E_long = -31691.8198 Press = 687.5198 -Volume = 10886.2840 ----------------- Step 920000 ----- CPU = 4994.7148 (sec) ---------------- -TotEng = -3314.5066 KinEng = 656.7345 Temp = 304.3105 -PotEng = -3971.2411 E_bond = 0.6578 E_angle = 1.4449 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.6482 -E_coul = 26945.6965 E_long = -31694.6885 Press = 630.1847 -Volume = 10869.9866 ----------------- Step 925000 ----- CPU = 5022.3581 (sec) ---------------- -TotEng = -3288.4747 KinEng = 665.8206 Temp = 308.5207 -PotEng = -3954.2953 E_bond = 1.0554 E_angle = 0.7692 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.8217 -E_coul = 27029.4972 E_long = -31697.4388 Press = -809.0469 -Volume = 11120.1189 ----------------- Step 930000 ----- CPU = 5049.7078 (sec) ---------------- -TotEng = -3352.6639 KinEng = 627.0933 Temp = 290.5757 -PotEng = -3979.7572 E_bond = 0.4325 E_angle = 0.4331 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.8530 -E_coul = 26925.6212 E_long = -31694.0970 Press = 863.2074 -Volume = 10927.3009 ----------------- Step 935000 ----- CPU = 5077.2422 (sec) ---------------- -TotEng = -3280.7395 KinEng = 679.4103 Temp = 314.8178 -PotEng = -3960.1499 E_bond = 1.1599 E_angle = 0.6663 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7681 -E_coul = 26977.6971 E_long = -31694.4413 Press = 161.1885 -Volume = 11115.0598 ----------------- Step 940000 ----- CPU = 5104.4391 (sec) ---------------- -TotEng = -3300.4970 KinEng = 630.9986 Temp = 292.3853 -PotEng = -3931.4956 E_bond = 0.8688 E_angle = 1.1137 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.7836 -E_coul = 27033.2681 E_long = -31693.5298 Press = -475.6142 -Volume = 11062.6843 ----------------- Step 945000 ----- CPU = 5131.4314 (sec) ---------------- -TotEng = -3346.5608 KinEng = 616.6969 Temp = 285.7583 -PotEng = -3963.2577 E_bond = 0.3448 E_angle = 1.9115 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.3150 -E_coul = 26936.1655 E_long = -31698.9945 Press = 597.9085 -Volume = 11114.3826 ----------------- Step 950000 ----- CPU = 5159.3263 (sec) ---------------- -TotEng = -3313.8562 KinEng = 685.1862 Temp = 317.4942 -PotEng = -3999.0424 E_bond = 0.6345 E_angle = 1.1502 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.1055 -E_coul = 26974.9467 E_long = -31693.8792 Press = -1194.5242 -Volume = 11191.3655 ----------------- Step 955000 ----- CPU = 5187.3048 (sec) ---------------- -TotEng = -3329.6028 KinEng = 646.1704 Temp = 299.4154 -PotEng = -3975.7732 E_bond = 0.6317 E_angle = 0.9622 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9271 -E_coul = 26972.4705 E_long = -31695.7647 Press = -269.3523 -Volume = 11128.2312 ----------------- Step 960000 ----- CPU = 5215.0641 (sec) ---------------- -TotEng = -3289.4357 KinEng = 647.6506 Temp = 300.1013 -PotEng = -3937.0863 E_bond = 0.7613 E_angle = 0.8934 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.8564 -E_coul = 27033.0068 E_long = -31696.6042 Press = 234.6366 -Volume = 10878.8053 ----------------- Step 965000 ----- CPU = 5242.5417 (sec) ---------------- -TotEng = -3288.1023 KinEng = 629.7627 Temp = 291.8126 -PotEng = -3917.8651 E_bond = 0.8472 E_angle = 0.6794 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.8736 -E_coul = 27064.8380 E_long = -31696.1033 Press = -141.6922 -Volume = 10926.9460 ----------------- Step 970000 ----- CPU = 5270.5338 (sec) ---------------- -TotEng = -3310.9365 KinEng = 650.0001 Temp = 301.1900 -PotEng = -3960.9366 E_bond = 0.9977 E_angle = 1.7178 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.4173 -E_coul = 27024.0667 E_long = -31695.1362 Press = -563.1140 -Volume = 10769.4456 ----------------- Step 975000 ----- CPU = 5298.9352 (sec) ---------------- -TotEng = -3324.1423 KinEng = 658.3141 Temp = 305.0424 -PotEng = -3982.4564 E_bond = 0.9179 E_angle = 1.8462 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1133 -E_coul = 26974.0436 E_long = -31694.3775 Press = -637.7186 -Volume = 11228.7596 ----------------- Step 980000 ----- CPU = 5326.6612 (sec) ---------------- -TotEng = -3234.6135 KinEng = 674.2102 Temp = 312.4082 -PotEng = -3908.8237 E_bond = 0.3346 E_angle = 1.3397 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4657 -E_coul = 27017.1859 E_long = -31693.1495 Press = 508.7792 -Volume = 11287.9131 ----------------- Step 985000 ----- CPU = 5354.0329 (sec) ---------------- -TotEng = -3281.0871 KinEng = 652.8081 Temp = 302.4912 -PotEng = -3933.8952 E_bond = 0.8022 E_angle = 0.5516 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1461 -E_coul = 27015.7604 E_long = -31695.1556 Press = 497.8163 -Volume = 10855.7510 ----------------- Step 990000 ----- CPU = 5381.4068 (sec) ---------------- -TotEng = -3305.9913 KinEng = 641.3567 Temp = 297.1849 -PotEng = -3947.3480 E_bond = 0.0960 E_angle = 1.2520 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.8477 -E_coul = 27026.9163 E_long = -31692.4600 Press = -1001.2136 -Volume = 11204.4359 ----------------- Step 995000 ----- CPU = 5409.6921 (sec) ---------------- -TotEng = -3273.5222 KinEng = 683.8635 Temp = 316.8812 -PotEng = -3957.3857 E_bond = 0.2469 E_angle = 1.6182 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.2079 -E_coul = 27046.9720 E_long = -31695.4306 Press = -895.9458 -Volume = 10866.9412 +---------------- Step 900000 ----- CPU = 9710.3334 (sec) ---------------- +TotEng = -3287.3522 KinEng = 643.0845 Temp = 297.9855 +PotEng = -3930.4366 E_bond = 1.9985 E_angle = 1.6871 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.2581 +E_coul = 26951.8588 E_long = -31664.2392 Press = 722.8401 +Volume = 11152.5483 +---------------- Step 905000 ----- CPU = 9759.4562 (sec) ---------------- +TotEng = -3370.3196 KinEng = 619.7150 Temp = 287.1568 +PotEng = -3990.0346 E_bond = 1.8339 E_angle = 1.7531 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.4567 +E_coul = 26875.4682 E_long = -31667.5464 Press = 684.5065 +Volume = 11015.8804 +---------------- Step 910000 ----- CPU = 9812.3134 (sec) ---------------- +TotEng = -3309.2976 KinEng = 624.2328 Temp = 289.2502 +PotEng = -3933.5304 E_bond = 0.8315 E_angle = 1.6048 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9992 +E_coul = 26998.8721 E_long = -31665.8381 Press = -399.0738 +Volume = 11057.5269 +---------------- Step 915000 ----- CPU = 9863.7489 (sec) ---------------- +TotEng = -3265.4891 KinEng = 661.2720 Temp = 306.4130 +PotEng = -3926.7611 E_bond = 1.6794 E_angle = 0.9346 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4745 +E_coul = 26954.8070 E_long = -31666.6567 Press = 793.2156 +Volume = 11099.7355 +---------------- Step 920000 ----- CPU = 9914.7708 (sec) ---------------- +TotEng = -3335.6597 KinEng = 633.0741 Temp = 293.3470 +PotEng = -3968.7338 E_bond = 1.0441 E_angle = 2.2477 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.3745 +E_coul = 26935.3436 E_long = -31663.7437 Press = -69.0869 +Volume = 11051.1473 +---------------- Step 925000 ----- CPU = 9969.9545 (sec) ---------------- +TotEng = -3294.8925 KinEng = 632.0138 Temp = 292.8557 +PotEng = -3926.9062 E_bond = 1.1103 E_angle = 1.0049 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7593 +E_coul = 27029.5561 E_long = -31665.3368 Press = -849.2438 +Volume = 11236.4984 +---------------- Step 930000 ----- CPU = 10024.9740 (sec) ---------------- +TotEng = -3258.8916 KinEng = 668.6191 Temp = 309.8175 +PotEng = -3927.5107 E_bond = 0.8862 E_angle = 1.4185 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9323 +E_coul = 27035.7966 E_long = -31665.5442 Press = -552.5516 +Volume = 10903.0693 +---------------- Step 935000 ----- CPU = 10080.7977 (sec) ---------------- +TotEng = -3313.2419 KinEng = 618.3528 Temp = 286.5256 +PotEng = -3931.5947 E_bond = 0.9362 E_angle = 1.1101 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.0898 +E_coul = 27009.7808 E_long = -31662.5116 Press = -740.3286 +Volume = 11326.6494 +---------------- Step 940000 ----- CPU = 10135.0599 (sec) ---------------- +TotEng = -3337.2801 KinEng = 646.2990 Temp = 299.4751 +PotEng = -3983.5792 E_bond = 1.5981 E_angle = 1.6247 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.3551 +E_coul = 26895.4717 E_long = -31665.6288 Press = 943.2260 +Volume = 10822.6413 +---------------- Step 945000 ----- CPU = 10190.0972 (sec) ---------------- +TotEng = -3296.6019 KinEng = 653.7001 Temp = 302.9045 +PotEng = -3950.3019 E_bond = 0.6116 E_angle = 2.0789 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.2932 +E_coul = 26957.4862 E_long = -31664.7719 Press = 610.7976 +Volume = 10854.5830 +---------------- Step 950000 ----- CPU = 10247.0306 (sec) ---------------- +TotEng = -3261.1208 KinEng = 618.0470 Temp = 286.3839 +PotEng = -3879.1678 E_bond = 0.8113 E_angle = 0.6634 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.3904 +E_coul = 27100.1736 E_long = -31664.2066 Press = -1063.3434 +Volume = 11215.2781 +---------------- Step 955000 ----- CPU = 10303.0913 (sec) ---------------- +TotEng = -3282.9863 KinEng = 671.5056 Temp = 311.1550 +PotEng = -3954.4919 E_bond = 1.5368 E_angle = 2.5862 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.9191 +E_coul = 27020.0775 E_long = -31665.6116 Press = -820.9323 +Volume = 10864.0711 +---------------- Step 960000 ----- CPU = 10359.0832 (sec) ---------------- +TotEng = -3340.7438 KinEng = 631.3371 Temp = 292.5421 +PotEng = -3972.0809 E_bond = 0.4722 E_angle = 2.8778 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3644 +E_coul = 26953.7722 E_long = -31664.5675 Press = -96.7401 +Volume = 10715.0648 +---------------- Step 965000 ----- CPU = 10415.2699 (sec) ---------------- +TotEng = -3264.3667 KinEng = 650.9972 Temp = 301.6521 +PotEng = -3915.3639 E_bond = 0.1994 E_angle = 0.7385 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 647.0529 +E_coul = 27102.0280 E_long = -31665.3827 Press = -1443.6548 +Volume = 10928.3512 +---------------- Step 970000 ----- CPU = 10470.5832 (sec) ---------------- +TotEng = -3283.1006 KinEng = 642.9409 Temp = 297.9190 +PotEng = -3926.0415 E_bond = 0.7103 E_angle = 1.3598 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.5008 +E_coul = 26999.9795 E_long = -31664.5919 Press = 552.8737 +Volume = 10810.1810 +---------------- Step 975000 ----- CPU = 10527.0885 (sec) ---------------- +TotEng = -3274.0848 KinEng = 658.7489 Temp = 305.2439 +PotEng = -3932.8337 E_bond = 0.9668 E_angle = 1.7328 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.2809 +E_coul = 26925.4995 E_long = -31665.3137 Press = 1206.7568 +Volume = 11079.7951 +---------------- Step 980000 ----- CPU = 10582.3515 (sec) ---------------- +TotEng = -3326.6945 KinEng = 664.3932 Temp = 307.8593 +PotEng = -3991.0877 E_bond = 0.8620 E_angle = 1.3163 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1728 +E_coul = 26912.7531 E_long = -31664.1919 Press = -18.2000 +Volume = 11065.6873 +---------------- Step 985000 ----- CPU = 10636.4706 (sec) ---------------- +TotEng = -3330.5305 KinEng = 666.7944 Temp = 308.9719 +PotEng = -3997.3249 E_bond = 1.1301 E_angle = 0.8610 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.6726 +E_coul = 26863.8192 E_long = -31666.8077 Press = 617.7523 +Volume = 11055.5576 +---------------- Step 990000 ----- CPU = 10690.5683 (sec) ---------------- +TotEng = -3307.6511 KinEng = 611.4331 Temp = 283.3192 +PotEng = -3919.0842 E_bond = 1.4253 E_angle = 1.5687 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.2939 +E_coul = 26992.2074 E_long = -31665.5795 Press = 63.2855 +Volume = 11085.5373 +---------------- Step 995000 ----- CPU = 10744.9033 (sec) ---------------- +TotEng = -3358.9126 KinEng = 628.9095 Temp = 291.4173 +PotEng = -3987.8221 E_bond = 0.1683 E_angle = 1.0427 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.1560 +E_coul = 26896.9981 E_long = -31666.1872 Press = 279.7070 +Volume = 11075.3062 adapt lambda = 0.5 q1 = -0.12 q2 = 0.03 ----------------- Step 1000000 ----- CPU = 5437.4936 (sec) ---------------- -TotEng = -3296.2655 KinEng = 638.8819 Temp = 296.0382 -PotEng = -3935.1473 E_bond = 1.1933 E_angle = 1.1625 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.6961 -E_coul = 27041.9430 E_long = -31696.1423 Press = -132.6999 -Volume = 10887.9241 ----------------- Step 1005000 ----- CPU = 5464.2741 (sec) ---------------- -TotEng = -3274.9529 KinEng = 650.8662 Temp = 301.5913 -PotEng = -3925.8191 E_bond = 0.4248 E_angle = 2.1567 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1438 -E_coul = 27048.2309 E_long = -31695.7752 Press = 0.4108 -Volume = 10802.5240 ----------------- Step 1010000 ----- CPU = 5490.3326 (sec) ---------------- -TotEng = -3304.3721 KinEng = 640.2677 Temp = 296.6803 -PotEng = -3944.6399 E_bond = 0.8315 E_angle = 2.9513 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4652 -E_coul = 27005.7119 E_long = -31695.5997 Press = -64.4707 -Volume = 11196.5312 ----------------- Step 1015000 ----- CPU = 5516.3642 (sec) ---------------- -TotEng = -3377.4192 KinEng = 612.3764 Temp = 283.7563 -PotEng = -3989.7956 E_bond = 0.5105 E_angle = 1.1537 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8854 -E_coul = 26951.8016 E_long = -31696.1468 Press = 177.1126 -Volume = 10736.0232 ----------------- Step 1020000 ----- CPU = 5542.2410 (sec) ---------------- -TotEng = -3261.8392 KinEng = 668.7391 Temp = 309.8731 -PotEng = -3930.5783 E_bond = 1.4779 E_angle = 1.2136 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.4257 -E_coul = 27013.2148 E_long = -31693.9103 Press = -627.7881 -Volume = 11607.3630 ----------------- Step 1025000 ----- CPU = 5569.4512 (sec) ---------------- -TotEng = -3284.1309 KinEng = 647.4651 Temp = 300.0154 -PotEng = -3931.5961 E_bond = 1.3715 E_angle = 1.0437 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.3673 -E_coul = 26995.0999 E_long = -31694.4785 Press = 908.2514 -Volume = 10889.5923 ----------------- Step 1030000 ----- CPU = 5596.7956 (sec) ---------------- -TotEng = -3279.3084 KinEng = 602.8468 Temp = 279.3406 -PotEng = -3882.1552 E_bond = 0.4863 E_angle = 1.0688 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1068 -E_coul = 27060.0066 E_long = -31692.8238 Press = 343.0063 -Volume = 11115.0315 ----------------- Step 1035000 ----- CPU = 5624.9557 (sec) ---------------- -TotEng = -3306.9866 KinEng = 640.1626 Temp = 296.6316 -PotEng = -3947.1492 E_bond = 0.3087 E_angle = 1.0253 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.7787 -E_coul = 27022.1229 E_long = -31695.3848 Press = -531.9147 -Volume = 11070.0815 ----------------- Step 1040000 ----- CPU = 5652.5050 (sec) ---------------- -TotEng = -3377.2811 KinEng = 660.1979 Temp = 305.9153 -PotEng = -4037.4790 E_bond = 0.6357 E_angle = 0.5782 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5235 -E_coul = 26916.6787 E_long = -31697.8950 Press = -501.6576 -Volume = 10802.6632 ----------------- Step 1045000 ----- CPU = 5680.2474 (sec) ---------------- -TotEng = -3261.2247 KinEng = 666.7437 Temp = 308.9485 -PotEng = -3927.9684 E_bond = 0.4041 E_angle = 0.9185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.0300 -E_coul = 27055.3931 E_long = -31693.7141 Press = -265.2374 -Volume = 10985.2320 ----------------- Step 1050000 ----- CPU = 5707.8911 (sec) ---------------- -TotEng = -3263.7081 KinEng = 670.0555 Temp = 310.4830 -PotEng = -3933.7636 E_bond = 0.2667 E_angle = 0.5385 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7412 -E_coul = 27022.2885 E_long = -31696.5984 Press = 499.8930 -Volume = 10946.5772 ----------------- Step 1055000 ----- CPU = 5735.8052 (sec) ---------------- -TotEng = -3307.9931 KinEng = 633.5333 Temp = 293.5598 -PotEng = -3941.5263 E_bond = 1.2018 E_angle = 0.7015 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2093 -E_coul = 26976.3404 E_long = -31693.9793 Press = 1332.9812 -Volume = 10691.2076 ----------------- Step 1060000 ----- CPU = 5764.0259 (sec) ---------------- -TotEng = -3324.0435 KinEng = 631.8216 Temp = 292.7666 -PotEng = -3955.8650 E_bond = 0.7449 E_angle = 0.5605 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.2444 -E_coul = 27013.3714 E_long = -31694.7863 Press = -761.1404 -Volume = 11032.1955 ----------------- Step 1065000 ----- CPU = 5791.9994 (sec) ---------------- -TotEng = -3262.2758 KinEng = 660.6425 Temp = 306.1214 -PotEng = -3922.9183 E_bond = 0.9320 E_angle = 0.8449 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.3094 -E_coul = 27043.3701 E_long = -31696.3746 Press = 477.7757 -Volume = 10658.2586 ----------------- Step 1070000 ----- CPU = 5819.5403 (sec) ---------------- -TotEng = -3294.5752 KinEng = 656.9539 Temp = 304.4122 -PotEng = -3951.5290 E_bond = 0.8073 E_angle = 2.0970 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.3096 -E_coul = 27029.7429 E_long = -31697.4858 Press = -447.8931 -Volume = 10874.2356 ----------------- Step 1075000 ----- CPU = 5847.5611 (sec) ---------------- -TotEng = -3302.9311 KinEng = 655.3783 Temp = 303.6821 -PotEng = -3958.3093 E_bond = 0.7108 E_angle = 1.3775 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9456 -E_coul = 27035.6816 E_long = -31697.0248 Press = -913.1596 -Volume = 11024.0874 ----------------- Step 1080000 ----- CPU = 5875.1709 (sec) ---------------- -TotEng = -3289.9715 KinEng = 651.8641 Temp = 302.0537 -PotEng = -3941.8356 E_bond = 0.7244 E_angle = 1.1635 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.1603 -E_coul = 26971.6823 E_long = -31694.5661 Press = 750.1701 -Volume = 11050.1684 ----------------- Step 1085000 ----- CPU = 5902.4028 (sec) ---------------- -TotEng = -3290.4534 KinEng = 632.1725 Temp = 292.9292 -PotEng = -3922.6259 E_bond = 0.8302 E_angle = 1.8692 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6715 -E_coul = 27047.9429 E_long = -31691.9397 Press = -307.5454 -Volume = 11060.4265 ----------------- Step 1090000 ----- CPU = 5930.1722 (sec) ---------------- -TotEng = -3297.5488 KinEng = 648.1566 Temp = 300.3358 -PotEng = -3945.7054 E_bond = 1.0991 E_angle = 0.3624 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3183 -E_coul = 27006.0864 E_long = -31697.5715 Press = 431.0118 -Volume = 10818.5469 ----------------- Step 1095000 ----- CPU = 5958.4077 (sec) ---------------- -TotEng = -3320.1810 KinEng = 651.6197 Temp = 301.9405 -PotEng = -3971.8008 E_bond = 0.6051 E_angle = 0.6326 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.2304 -E_coul = 26994.8722 E_long = -31696.1411 Press = -657.7104 -Volume = 11126.0712 +---------------- Step 1000000 ----- CPU = 10801.4178 (sec) ---------------- +TotEng = -3249.3715 KinEng = 673.5416 Temp = 312.0984 +PotEng = -3922.9131 E_bond = 0.2865 E_angle = 2.5604 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 663.7729 +E_coul = 27076.9963 E_long = -31666.5292 Press = -1748.2086 +Volume = 11346.3701 +---------------- Step 1005000 ----- CPU = 10852.3038 (sec) ---------------- +TotEng = -3285.6316 KinEng = 645.5202 Temp = 299.1141 +PotEng = -3931.1517 E_bond = 0.9671 E_angle = 0.2544 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.0697 +E_coul = 26916.8619 E_long = -31664.3048 Press = 1197.1626 +Volume = 11111.6392 +---------------- Step 1010000 ----- CPU = 10902.6635 (sec) ---------------- +TotEng = -3316.8760 KinEng = 685.4787 Temp = 317.6297 +PotEng = -4002.3547 E_bond = 0.7499 E_angle = 2.4804 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.8793 +E_coul = 26836.8882 E_long = -31664.3525 Press = 1068.2917 +Volume = 11162.1165 +---------------- Step 1015000 ----- CPU = 10954.8274 (sec) ---------------- +TotEng = -3328.3241 KinEng = 639.9667 Temp = 296.5408 +PotEng = -3968.2909 E_bond = 0.4441 E_angle = 1.5255 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.9381 +E_coul = 26907.2854 E_long = -31664.4840 Press = 590.4589 +Volume = 11028.8069 +---------------- Step 1020000 ----- CPU = 11007.1254 (sec) ---------------- +TotEng = -3288.2008 KinEng = 674.9662 Temp = 312.7585 +PotEng = -3963.1669 E_bond = 0.6989 E_angle = 0.9408 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.6015 +E_coul = 26945.7670 E_long = -31661.1750 Press = -5.1783 +Volume = 10932.4982 +---------------- Step 1025000 ----- CPU = 11062.9399 (sec) ---------------- +TotEng = -3352.1076 KinEng = 625.2373 Temp = 289.7157 +PotEng = -3977.3449 E_bond = 0.6736 E_angle = 2.4546 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3227 +E_coul = 26940.5713 E_long = -31663.3670 Press = -468.6671 +Volume = 11223.0716 +---------------- Step 1030000 ----- CPU = 11117.8698 (sec) ---------------- +TotEng = -3311.9576 KinEng = 669.3700 Temp = 310.1654 +PotEng = -3981.3276 E_bond = 0.6434 E_angle = 2.4411 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.6767 +E_coul = 26910.3717 E_long = -31663.4604 Press = 431.1466 +Volume = 10822.9288 +---------------- Step 1035000 ----- CPU = 11173.7234 (sec) ---------------- +TotEng = -3269.8227 KinEng = 650.4411 Temp = 301.3943 +PotEng = -3920.2638 E_bond = 0.5307 E_angle = 0.9920 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7101 +E_coul = 26995.9658 E_long = -31665.4624 Press = 123.4461 +Volume = 11194.4145 +---------------- Step 1040000 ----- CPU = 11227.9243 (sec) ---------------- +TotEng = -3332.4590 KinEng = 630.5654 Temp = 292.1846 +PotEng = -3963.0244 E_bond = 0.4747 E_angle = 1.3277 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5842 +E_coul = 26944.6726 E_long = -31664.0836 Press = 329.6698 +Volume = 10874.3576 +---------------- Step 1045000 ----- CPU = 11284.6090 (sec) ---------------- +TotEng = -3325.3897 KinEng = 648.3697 Temp = 300.4345 +PotEng = -3973.7594 E_bond = 0.5389 E_angle = 0.5735 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.8304 +E_coul = 26924.6986 E_long = -31663.4008 Press = 485.5078 +Volume = 10860.9692 +---------------- Step 1050000 ----- CPU = 11340.6852 (sec) ---------------- +TotEng = -3315.1890 KinEng = 661.9070 Temp = 306.7073 +PotEng = -3977.0959 E_bond = 0.1604 E_angle = 0.6996 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.4054 +E_coul = 26872.4821 E_long = -31665.8435 Press = 1252.8253 +Volume = 11096.7140 +---------------- Step 1055000 ----- CPU = 11395.9536 (sec) ---------------- +TotEng = -3305.2111 KinEng = 652.4702 Temp = 302.3346 +PotEng = -3957.6813 E_bond = 0.4000 E_angle = 1.3232 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.1551 +E_coul = 26939.4366 E_long = -31664.9963 Press = 727.7647 +Volume = 10929.2182 +---------------- Step 1060000 ----- CPU = 11451.9092 (sec) ---------------- +TotEng = -3333.8170 KinEng = 609.5008 Temp = 282.4239 +PotEng = -3943.3178 E_bond = 0.4620 E_angle = 1.0044 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.9281 +E_coul = 26907.8510 E_long = -31664.5633 Press = 1174.8371 +Volume = 11108.6545 +---------------- Step 1065000 ----- CPU = 11505.8271 (sec) ---------------- +TotEng = -3258.5067 KinEng = 637.5217 Temp = 295.4079 +PotEng = -3896.0284 E_bond = 0.7814 E_angle = 1.8644 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8507 +E_coul = 27016.5841 E_long = -31666.1091 Press = 693.2430 +Volume = 10996.7265 +---------------- Step 1070000 ----- CPU = 11561.1225 (sec) ---------------- +TotEng = -3283.6435 KinEng = 642.6121 Temp = 297.7666 +PotEng = -3926.2556 E_bond = 0.6595 E_angle = 1.4431 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.4677 +E_coul = 27049.3202 E_long = -31664.1461 Press = -840.5038 +Volume = 10847.1859 +---------------- Step 1075000 ----- CPU = 11615.9311 (sec) ---------------- +TotEng = -3317.2159 KinEng = 676.0771 Temp = 313.2733 +PotEng = -3993.2930 E_bond = 1.0984 E_angle = 1.6790 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9786 +E_coul = 26897.8973 E_long = -31664.9462 Press = 597.5868 +Volume = 10902.9971 +---------------- Step 1080000 ----- CPU = 11669.2955 (sec) ---------------- +TotEng = -3304.6829 KinEng = 647.6254 Temp = 300.0896 +PotEng = -3952.3083 E_bond = 0.3339 E_angle = 2.0025 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.9633 +E_coul = 26972.1460 E_long = -31664.7540 Press = 227.4272 +Volume = 10803.2288 +---------------- Step 1085000 ----- CPU = 11725.5073 (sec) ---------------- +TotEng = -3306.4407 KinEng = 621.9441 Temp = 288.1897 +PotEng = -3928.3847 E_bond = 0.9784 E_angle = 1.0330 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.0986 +E_coul = 27006.7749 E_long = -31663.2697 Press = -200.4248 +Volume = 10907.4840 +---------------- Step 1090000 ----- CPU = 11780.0663 (sec) ---------------- +TotEng = -3352.5099 KinEng = 633.3434 Temp = 293.4718 +PotEng = -3985.8532 E_bond = 0.3831 E_angle = 3.1206 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.5835 +E_coul = 26917.8473 E_long = -31664.7878 Press = -36.9325 +Volume = 10931.4712 +---------------- Step 1095000 ----- CPU = 11836.1274 (sec) ---------------- +TotEng = -3317.3873 KinEng = 630.4596 Temp = 292.1355 +PotEng = -3947.8469 E_bond = 1.2398 E_angle = 1.2697 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.8354 +E_coul = 26970.4851 E_long = -31663.6769 Press = -206.2655 +Volume = 11016.5311 adapt lambda = 0.45 q1 = -0.108 q2 = 0.027 ----------------- Step 1100000 ----- CPU = 5986.2441 (sec) ---------------- -TotEng = -3343.0100 KinEng = 612.9768 Temp = 284.0346 -PotEng = -3955.9868 E_bond = 0.3760 E_angle = 2.5662 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.6723 -E_coul = 27022.3124 E_long = -31694.9137 Press = -764.2618 -Volume = 11200.4136 ----------------- Step 1105000 ----- CPU = 6011.8785 (sec) ---------------- -TotEng = -3349.6626 KinEng = 629.0016 Temp = 291.4600 -PotEng = -3978.6643 E_bond = 0.9333 E_angle = 2.6912 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.7758 -E_coul = 26973.6123 E_long = -31694.6768 Press = -501.6489 -Volume = 10936.6270 ----------------- Step 1110000 ----- CPU = 6037.6148 (sec) ---------------- -TotEng = -3292.2912 KinEng = 634.4623 Temp = 293.9902 -PotEng = -3926.7535 E_bond = 1.7831 E_angle = 1.4894 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.0458 -E_coul = 27067.2840 E_long = -31691.3558 Press = -964.4117 -Volume = 11112.4021 ----------------- Step 1115000 ----- CPU = 6064.4213 (sec) ---------------- -TotEng = -3241.8365 KinEng = 666.9189 Temp = 309.0296 -PotEng = -3908.7554 E_bond = 1.0831 E_angle = 1.9588 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.1232 -E_coul = 27044.1006 E_long = -31696.0211 Press = 437.7309 -Volume = 10988.0254 ----------------- Step 1120000 ----- CPU = 6090.1286 (sec) ---------------- -TotEng = -3289.5660 KinEng = 668.1512 Temp = 309.6007 -PotEng = -3957.7172 E_bond = 1.4795 E_angle = 1.0472 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.0776 -E_coul = 26962.0610 E_long = -31693.3824 Press = 648.6388 -Volume = 10877.4603 ----------------- Step 1125000 ----- CPU = 6118.2191 (sec) ---------------- -TotEng = -3283.6127 KinEng = 663.3633 Temp = 307.3821 -PotEng = -3946.9760 E_bond = 0.8431 E_angle = 1.9178 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.2196 -E_coul = 27015.2721 E_long = -31695.2287 Press = -262.9660 -Volume = 11063.7889 ----------------- Step 1130000 ----- CPU = 6146.0056 (sec) ---------------- -TotEng = -3241.0721 KinEng = 659.8300 Temp = 305.7449 -PotEng = -3900.9021 E_bond = 1.5027 E_angle = 1.3677 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.8407 -E_coul = 27051.9313 E_long = -31693.5445 Press = 248.0902 -Volume = 11012.5468 ----------------- Step 1135000 ----- CPU = 6173.5991 (sec) ---------------- -TotEng = -3375.7369 KinEng = 617.5565 Temp = 286.1566 -PotEng = -3993.2933 E_bond = 1.5135 E_angle = 0.9208 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.6894 -E_coul = 26913.0916 E_long = -31697.5087 Press = 867.3764 -Volume = 10642.2709 ----------------- Step 1140000 ----- CPU = 6201.1020 (sec) ---------------- -TotEng = -3376.0502 KinEng = 627.3341 Temp = 290.6873 -PotEng = -4003.3843 E_bond = 0.6092 E_angle = 1.4592 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0354 -E_coul = 26952.6050 E_long = -31696.0932 Press = -319.0859 -Volume = 10859.0237 ----------------- Step 1145000 ----- CPU = 6228.2581 (sec) ---------------- -TotEng = -3304.6743 KinEng = 641.8643 Temp = 297.4201 -PotEng = -3946.5386 E_bond = 0.6666 E_angle = 0.4645 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.4155 -E_coul = 26983.1563 E_long = -31692.2415 Press = 598.2008 -Volume = 10917.8041 ----------------- Step 1150000 ----- CPU = 6255.7613 (sec) ---------------- -TotEng = -3297.5103 KinEng = 632.3970 Temp = 293.0332 -PotEng = -3929.9072 E_bond = 1.8131 E_angle = 1.0486 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0442 -E_coul = 27010.8459 E_long = -31694.6590 Press = 256.3287 -Volume = 11027.2262 ----------------- Step 1155000 ----- CPU = 6283.5538 (sec) ---------------- -TotEng = -3315.3667 KinEng = 628.3157 Temp = 291.1421 -PotEng = -3943.6824 E_bond = 1.3123 E_angle = 1.7312 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3185 -E_coul = 26991.3847 E_long = -31693.4292 Press = 448.3079 -Volume = 10915.4752 ----------------- Step 1160000 ----- CPU = 6310.5913 (sec) ---------------- -TotEng = -3300.5873 KinEng = 650.4501 Temp = 301.3985 -PotEng = -3951.0374 E_bond = 0.6260 E_angle = 1.3427 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1325 -E_coul = 26984.0583 E_long = -31696.1970 Press = 190.8053 -Volume = 10987.6334 ----------------- Step 1165000 ----- CPU = 6338.0171 (sec) ---------------- -TotEng = -3273.5977 KinEng = 644.6462 Temp = 298.7092 -PotEng = -3918.2439 E_bond = 0.6685 E_angle = 1.0933 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3362 -E_coul = 27031.5415 E_long = -31693.8833 Press = -345.1881 -Volume = 11187.9818 ----------------- Step 1170000 ----- CPU = 6365.3917 (sec) ---------------- -TotEng = -3308.3642 KinEng = 625.0951 Temp = 289.6498 -PotEng = -3933.4593 E_bond = 1.0713 E_angle = 1.1871 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.4167 -E_coul = 26970.4844 E_long = -31691.6188 Press = 706.7337 -Volume = 11261.9859 ----------------- Step 1175000 ----- CPU = 6392.5152 (sec) ---------------- -TotEng = -3302.6498 KinEng = 632.9887 Temp = 293.3074 -PotEng = -3935.6385 E_bond = 1.1297 E_angle = 1.4175 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.3090 -E_coul = 27062.0354 E_long = -31697.5301 Press = -1230.2302 -Volume = 11363.0202 ----------------- Step 1180000 ----- CPU = 6419.8531 (sec) ---------------- -TotEng = -3308.7158 KinEng = 620.1626 Temp = 287.3642 -PotEng = -3928.8784 E_bond = 0.9493 E_angle = 0.6295 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0858 -E_coul = 27019.3739 E_long = -31696.9169 Press = 95.1147 -Volume = 10949.6017 ----------------- Step 1185000 ----- CPU = 6446.9492 (sec) ---------------- -TotEng = -3352.2289 KinEng = 616.6951 Temp = 285.7575 -PotEng = -3968.9240 E_bond = 0.5251 E_angle = 1.0609 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2099 -E_coul = 26974.8810 E_long = -31695.6009 Press = -23.4530 -Volume = 11088.3933 ----------------- Step 1190000 ----- CPU = 6474.2577 (sec) ---------------- -TotEng = -3339.9325 KinEng = 654.4149 Temp = 303.2357 -PotEng = -3994.3473 E_bond = 1.0102 E_angle = 0.9210 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4230 -E_coul = 26967.0692 E_long = -31694.7708 Press = -807.0512 -Volume = 11022.0607 ----------------- Step 1195000 ----- CPU = 6501.7561 (sec) ---------------- -TotEng = -3337.9707 KinEng = 616.0344 Temp = 285.4513 -PotEng = -3954.0051 E_bond = 1.4417 E_angle = 1.7868 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.1733 -E_coul = 27026.4716 E_long = -31695.8785 Press = -1032.0712 -Volume = 11187.4679 +---------------- Step 1100000 ----- CPU = 11892.5161 (sec) ---------------- +TotEng = -3276.1436 KinEng = 673.2826 Temp = 311.9784 +PotEng = -3949.4263 E_bond = 0.8810 E_angle = 0.7578 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.7699 +E_coul = 27009.9884 E_long = -31665.8233 Press = -1149.3154 +Volume = 11326.9701 +---------------- Step 1105000 ----- CPU = 11945.4821 (sec) ---------------- +TotEng = -3366.1812 KinEng = 610.4045 Temp = 282.8426 +PotEng = -3976.5857 E_bond = 0.5441 E_angle = 2.2203 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.2797 +E_coul = 26964.1007 E_long = -31665.7306 Press = -1060.2876 +Volume = 11076.7275 +---------------- Step 1110000 ----- CPU = 11995.6185 (sec) ---------------- +TotEng = -3316.9948 KinEng = 671.6538 Temp = 311.2237 +PotEng = -3988.6487 E_bond = 0.5790 E_angle = 1.4657 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.4047 +E_coul = 26851.9631 E_long = -31666.0612 Press = 1273.8271 +Volume = 10933.8288 +---------------- Step 1115000 ----- CPU = 12046.6261 (sec) ---------------- +TotEng = -3281.8360 KinEng = 667.1677 Temp = 309.1449 +PotEng = -3949.0036 E_bond = 0.7047 E_angle = 1.7214 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.5957 +E_coul = 27020.5454 E_long = -31665.5708 Press = -836.2509 +Volume = 10940.4969 +---------------- Step 1120000 ----- CPU = 12098.0795 (sec) ---------------- +TotEng = -3239.4353 KinEng = 688.7849 Temp = 319.1617 +PotEng = -3928.2202 E_bond = 0.4390 E_angle = 2.7589 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5946 +E_coul = 27041.5560 E_long = -31664.5687 Press = -850.1491 +Volume = 11115.4660 +---------------- Step 1125000 ----- CPU = 12153.1699 (sec) ---------------- +TotEng = -3308.9917 KinEng = 646.2402 Temp = 299.4478 +PotEng = -3955.2319 E_bond = 0.9758 E_angle = 2.2347 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.8308 +E_coul = 26936.7944 E_long = -31665.0676 Press = 498.9926 +Volume = 11013.3418 +---------------- Step 1130000 ----- CPU = 12207.8737 (sec) ---------------- +TotEng = -3269.5937 KinEng = 672.9609 Temp = 311.8293 +PotEng = -3942.5545 E_bond = 0.7888 E_angle = 1.2861 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.3387 +E_coul = 26978.5305 E_long = -31664.4985 Press = 255.9463 +Volume = 10903.7730 +---------------- Step 1135000 ----- CPU = 12262.4536 (sec) ---------------- +TotEng = -3296.8318 KinEng = 643.4640 Temp = 298.1614 +PotEng = -3940.2958 E_bond = 0.6964 E_angle = 2.4700 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.4407 +E_coul = 27014.1533 E_long = -31666.0562 Press = -888.4724 +Volume = 11123.8611 +---------------- Step 1140000 ----- CPU = 12315.6199 (sec) ---------------- +TotEng = -3292.0850 KinEng = 666.0457 Temp = 308.6251 +PotEng = -3958.1307 E_bond = 0.7302 E_angle = 1.9448 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.2660 +E_coul = 26923.2989 E_long = -31665.3706 Press = 631.8580 +Volume = 11067.2610 +---------------- Step 1145000 ----- CPU = 12371.3281 (sec) ---------------- +TotEng = -3298.2121 KinEng = 636.2467 Temp = 294.8171 +PotEng = -3934.4589 E_bond = 1.2030 E_angle = 1.1658 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.5912 +E_coul = 27001.7286 E_long = -31666.1474 Press = -150.9525 +Volume = 11056.7040 +---------------- Step 1150000 ----- CPU = 12425.3950 (sec) ---------------- +TotEng = -3306.8099 KinEng = 639.1609 Temp = 296.1675 +PotEng = -3945.9709 E_bond = 0.9503 E_angle = 1.7458 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4883 +E_coul = 26976.5785 E_long = -31666.7338 Press = 75.0324 +Volume = 10989.8439 +---------------- Step 1155000 ----- CPU = 12480.8769 (sec) ---------------- +TotEng = -3321.5562 KinEng = 652.6930 Temp = 302.4378 +PotEng = -3974.2492 E_bond = 0.2294 E_angle = 1.6867 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 822.7962 +E_coul = 26865.1001 E_long = -31664.0616 Press = 1644.7966 +Volume = 10834.1340 +---------------- Step 1160000 ----- CPU = 12536.8418 (sec) ---------------- +TotEng = -3327.8587 KinEng = 627.6662 Temp = 290.8411 +PotEng = -3955.5249 E_bond = 0.8713 E_angle = 1.4027 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.1656 +E_coul = 26968.7725 E_long = -31664.7369 Press = -340.6814 +Volume = 11184.5222 +---------------- Step 1165000 ----- CPU = 12592.1032 (sec) ---------------- +TotEng = -3297.0193 KinEng = 665.3282 Temp = 308.2926 +PotEng = -3962.3475 E_bond = 0.4746 E_angle = 1.9210 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.2461 +E_coul = 26996.8346 E_long = -31665.8238 Press = -434.2216 +Volume = 10811.6269 +---------------- Step 1170000 ----- CPU = 12648.3579 (sec) ---------------- +TotEng = -3289.2071 KinEng = 645.1497 Temp = 298.9425 +PotEng = -3934.3569 E_bond = 0.9736 E_angle = 1.6426 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.1328 +E_coul = 27021.1445 E_long = -31661.2504 Press = -855.5074 +Volume = 11061.0402 +---------------- Step 1175000 ----- CPU = 12703.8800 (sec) ---------------- +TotEng = -3302.3715 KinEng = 631.3422 Temp = 292.5445 +PotEng = -3933.7137 E_bond = 0.3814 E_angle = 3.0523 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3586 +E_coul = 27019.9245 E_long = -31666.4305 Press = -546.2675 +Volume = 10947.2537 +---------------- Step 1180000 ----- CPU = 12758.4548 (sec) ---------------- +TotEng = -3274.1990 KinEng = 661.7559 Temp = 306.6373 +PotEng = -3935.9549 E_bond = 0.5817 E_angle = 0.9059 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.8906 +E_coul = 27049.8651 E_long = -31665.1981 Press = -990.0578 +Volume = 10856.2007 +---------------- Step 1185000 ----- CPU = 12814.2684 (sec) ---------------- +TotEng = -3278.5213 KinEng = 641.3178 Temp = 297.1669 +PotEng = -3919.8391 E_bond = 0.9281 E_angle = 2.3474 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4814 +E_coul = 27035.2778 E_long = -31664.8738 Press = -396.9961 +Volume = 10990.8550 +---------------- Step 1190000 ----- CPU = 12869.3588 (sec) ---------------- +TotEng = -3249.8149 KinEng = 666.4513 Temp = 308.8130 +PotEng = -3916.2662 E_bond = 1.0147 E_angle = 2.4374 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.4635 +E_coul = 27012.6661 E_long = -31665.8478 Press = -98.1065 +Volume = 11027.0569 +---------------- Step 1195000 ----- CPU = 12925.5784 (sec) ---------------- +TotEng = -3242.8523 KinEng = 640.4073 Temp = 296.7450 +PotEng = -3883.2596 E_bond = 0.2552 E_angle = 1.7931 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.3324 +E_coul = 27103.3857 E_long = -31666.0261 Press = -1082.7015 +Volume = 11157.8401 adapt lambda = 0.4 q1 = -0.096 q2 = 0.024 ----------------- Step 1200000 ----- CPU = 6528.7647 (sec) ---------------- -TotEng = -3295.5942 KinEng = 647.9350 Temp = 300.2331 -PotEng = -3943.5292 E_bond = 0.9713 E_angle = 1.9338 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0100 -E_coul = 27003.6963 E_long = -31695.1407 Press = -214.3906 -Volume = 11054.8027 ----------------- Step 1205000 ----- CPU = 6554.3224 (sec) ---------------- -TotEng = -3324.1367 KinEng = 641.7418 Temp = 297.3634 -PotEng = -3965.8784 E_bond = 1.6221 E_angle = 1.3727 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.7596 -E_coul = 27004.7309 E_long = -31693.3638 Press = -712.9115 -Volume = 10914.0572 ----------------- Step 1210000 ----- CPU = 6579.9551 (sec) ---------------- -TotEng = -3312.5056 KinEng = 612.7555 Temp = 283.9320 -PotEng = -3925.2612 E_bond = 0.6794 E_angle = 3.0039 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.4074 -E_coul = 26993.2093 E_long = -31692.5612 Press = 374.9037 -Volume = 11082.4131 ----------------- Step 1215000 ----- CPU = 6605.8829 (sec) ---------------- -TotEng = -3340.3554 KinEng = 632.4787 Temp = 293.0711 -PotEng = -3972.8341 E_bond = 1.1370 E_angle = 0.9645 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4382 -E_coul = 26961.2427 E_long = -31692.6166 Press = -30.0350 -Volume = 10941.0708 ----------------- Step 1220000 ----- CPU = 6631.2744 (sec) ---------------- -TotEng = -3270.9061 KinEng = 653.6911 Temp = 302.9003 -PotEng = -3924.5972 E_bond = 1.6036 E_angle = 0.9444 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.9982 -E_coul = 27053.1843 E_long = -31696.3277 Press = -66.0629 -Volume = 10819.1004 ----------------- Step 1225000 ----- CPU = 6659.1838 (sec) ---------------- -TotEng = -3284.9256 KinEng = 691.4105 Temp = 320.3783 -PotEng = -3976.3360 E_bond = 2.4525 E_angle = 0.9617 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.1953 -E_coul = 27003.5796 E_long = -31694.5252 Press = -727.4574 -Volume = 11118.5882 ----------------- Step 1230000 ----- CPU = 6686.8111 (sec) ---------------- -TotEng = -3278.9850 KinEng = 653.7960 Temp = 302.9489 -PotEng = -3932.7810 E_bond = 1.0215 E_angle = 2.4012 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.7405 -E_coul = 27019.7768 E_long = -31693.7209 Press = 176.4167 -Volume = 10917.8999 ----------------- Step 1235000 ----- CPU = 6714.7556 (sec) ---------------- -TotEng = -3419.9559 KinEng = 605.2446 Temp = 280.4517 -PotEng = -4025.2005 E_bond = 1.4280 E_angle = 1.1325 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.9889 -E_coul = 26870.8987 E_long = -31697.6487 Press = 345.9186 -Volume = 10996.7947 ----------------- Step 1240000 ----- CPU = 6741.6368 (sec) ---------------- -TotEng = -3280.6917 KinEng = 643.6406 Temp = 298.2432 -PotEng = -3924.3322 E_bond = 0.4170 E_angle = 1.8755 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.8067 -E_coul = 27068.7886 E_long = -31693.2200 Press = -943.4803 -Volume = 11242.8171 ----------------- Step 1245000 ----- CPU = 6769.0459 (sec) ---------------- -TotEng = -3293.7874 KinEng = 656.4953 Temp = 304.1997 -PotEng = -3950.2826 E_bond = 1.6825 E_angle = 1.5404 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.9164 -E_coul = 27021.4165 E_long = -31692.8384 Press = -698.6331 -Volume = 11030.9131 ----------------- Step 1250000 ----- CPU = 6795.8994 (sec) ---------------- -TotEng = -3355.5233 KinEng = 597.8811 Temp = 277.0397 -PotEng = -3953.4044 E_bond = 1.6089 E_angle = 0.7247 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9944 -E_coul = 27015.3194 E_long = -31693.0518 Press = -843.6322 -Volume = 10999.6028 ----------------- Step 1255000 ----- CPU = 6823.2885 (sec) ---------------- -TotEng = -3260.4025 KinEng = 664.1319 Temp = 307.7382 -PotEng = -3924.5344 E_bond = 0.7485 E_angle = 0.9805 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.0592 -E_coul = 27088.8463 E_long = -31695.1689 Press = -1210.8557 -Volume = 11237.3299 ----------------- Step 1260000 ----- CPU = 6850.4530 (sec) ---------------- -TotEng = -3313.7507 KinEng = 627.7086 Temp = 290.8608 -PotEng = -3941.4593 E_bond = 0.4546 E_angle = 1.8562 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5744 -E_coul = 26976.6190 E_long = -31693.9634 Press = 521.1832 -Volume = 11088.3510 ----------------- Step 1265000 ----- CPU = 6877.1309 (sec) ---------------- -TotEng = -3295.0011 KinEng = 621.7572 Temp = 288.1031 -PotEng = -3916.7583 E_bond = 1.2761 E_angle = 0.8649 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4281 -E_coul = 27032.1338 E_long = -31693.4612 Press = 290.0465 -Volume = 10853.5576 ----------------- Step 1270000 ----- CPU = 6904.6051 (sec) ---------------- -TotEng = -3303.3014 KinEng = 640.3845 Temp = 296.7344 -PotEng = -3943.6858 E_bond = 2.0167 E_angle = 1.7360 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.9548 -E_coul = 26986.6642 E_long = -31695.0575 Press = 52.5030 -Volume = 11128.4356 ----------------- Step 1275000 ----- CPU = 6931.6388 (sec) ---------------- -TotEng = -3353.2641 KinEng = 655.0301 Temp = 303.5208 -PotEng = -4008.2942 E_bond = 0.9021 E_angle = 1.3954 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8469 -E_coul = 26939.8834 E_long = -31694.3220 Press = -406.1904 -Volume = 11029.2542 ----------------- Step 1280000 ----- CPU = 6959.6225 (sec) ---------------- -TotEng = -3246.9852 KinEng = 683.9952 Temp = 316.9423 -PotEng = -3930.9804 E_bond = 0.8851 E_angle = 1.5426 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.1175 -E_coul = 27053.8645 E_long = -31696.3901 Press = -543.4241 -Volume = 11068.4996 ----------------- Step 1285000 ----- CPU = 6987.1009 (sec) ---------------- -TotEng = -3303.5263 KinEng = 629.6011 Temp = 291.7377 -PotEng = -3933.1274 E_bond = 0.4340 E_angle = 1.2733 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3393 -E_coul = 27009.0863 E_long = -31695.2602 Press = -30.5789 -Volume = 10997.6611 ----------------- Step 1290000 ----- CPU = 7014.6169 (sec) ---------------- -TotEng = -3264.9354 KinEng = 661.2412 Temp = 306.3988 -PotEng = -3926.1766 E_bond = 1.5981 E_angle = 0.6203 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.1011 -E_coul = 27053.9228 E_long = -31694.4189 Press = -274.3003 -Volume = 11026.1400 ----------------- Step 1295000 ----- CPU = 7042.0807 (sec) ---------------- -TotEng = -3322.5074 KinEng = 649.9036 Temp = 301.1453 -PotEng = -3972.4109 E_bond = 1.7822 E_angle = 0.8483 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.6467 -E_coul = 26995.3411 E_long = -31694.0293 Press = -195.1350 -Volume = 10796.9469 +---------------- Step 1200000 ----- CPU = 12980.8315 (sec) ---------------- +TotEng = -3282.3154 KinEng = 632.8612 Temp = 293.2484 +PotEng = -3915.1766 E_bond = 1.6078 E_angle = 0.3584 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.7446 +E_coul = 27014.3424 E_long = -31665.2298 Press = 533.0505 +Volume = 10973.3238 +---------------- Step 1205000 ----- CPU = 13032.9045 (sec) ---------------- +TotEng = -3306.5286 KinEng = 643.2095 Temp = 298.0435 +PotEng = -3949.7381 E_bond = 1.2983 E_angle = 2.2954 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.5044 +E_coul = 26942.0036 E_long = -31666.8398 Press = 493.9247 +Volume = 11018.9896 +---------------- Step 1210000 ----- CPU = 13085.2236 (sec) ---------------- +TotEng = -3333.8661 KinEng = 620.3756 Temp = 287.4629 +PotEng = -3954.2417 E_bond = 1.1055 E_angle = 0.9328 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.6836 +E_coul = 26957.3938 E_long = -31663.3574 Press = -135.3473 +Volume = 11200.3452 +---------------- Step 1215000 ----- CPU = 13137.8806 (sec) ---------------- +TotEng = -3255.1307 KinEng = 673.7292 Temp = 312.1854 +PotEng = -3928.8599 E_bond = 0.8951 E_angle = 4.2305 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9800 +E_coul = 26961.0150 E_long = -31665.9806 Press = 392.2676 +Volume = 11212.3163 +---------------- Step 1220000 ----- CPU = 13186.3105 (sec) ---------------- +TotEng = -3363.2158 KinEng = 628.5324 Temp = 291.2425 +PotEng = -3991.7482 E_bond = 0.2864 E_angle = 3.3408 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3295 +E_coul = 26887.4179 E_long = -31665.1227 Press = 420.3825 +Volume = 10990.2834 +---------------- Step 1225000 ----- CPU = 13241.6593 (sec) ---------------- +TotEng = -3284.7198 KinEng = 615.2086 Temp = 285.0687 +PotEng = -3899.9284 E_bond = 0.2824 E_angle = 3.0657 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0760 +E_coul = 27024.2172 E_long = -31662.5697 Press = -168.3705 +Volume = 11277.6077 +---------------- Step 1230000 ----- CPU = 13298.1179 (sec) ---------------- +TotEng = -3377.4065 KinEng = 631.3073 Temp = 292.5283 +PotEng = -4008.7138 E_bond = 0.7773 E_angle = 3.7804 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.9339 +E_coul = 26852.4191 E_long = -31667.6245 Press = 528.8147 +Volume = 11006.6181 +---------------- Step 1235000 ----- CPU = 13354.0160 (sec) ---------------- +TotEng = -3240.4912 KinEng = 661.9464 Temp = 306.7255 +PotEng = -3902.4376 E_bond = 0.6654 E_angle = 3.4640 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.1333 +E_coul = 27091.5748 E_long = -31663.2751 Press = -1511.3497 +Volume = 11066.4057 +---------------- Step 1240000 ----- CPU = 13409.2632 (sec) ---------------- +TotEng = -3317.1426 KinEng = 640.5080 Temp = 296.7917 +PotEng = -3957.6507 E_bond = 0.2595 E_angle = 1.1692 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.4353 +E_coul = 27013.4968 E_long = -31663.0115 Press = -1377.1289 +Volume = 11253.3538 +---------------- Step 1245000 ----- CPU = 13464.3169 (sec) ---------------- +TotEng = -3326.6389 KinEng = 648.5490 Temp = 300.5176 +PotEng = -3975.1879 E_bond = 0.9462 E_angle = 1.9610 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3753 +E_coul = 26939.4358 E_long = -31666.9061 Press = -189.9911 +Volume = 11075.7029 +---------------- Step 1250000 ----- CPU = 13519.8452 (sec) ---------------- +TotEng = -3262.0719 KinEng = 663.7946 Temp = 307.5819 +PotEng = -3925.8664 E_bond = 0.2325 E_angle = 3.1989 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.4505 +E_coul = 27016.7013 E_long = -31664.4496 Press = -555.6975 +Volume = 11242.6506 +---------------- Step 1255000 ----- CPU = 13575.1206 (sec) ---------------- +TotEng = -3254.8341 KinEng = 687.1924 Temp = 318.4237 +PotEng = -3942.0265 E_bond = 1.1254 E_angle = 0.9336 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.4972 +E_coul = 27022.9179 E_long = -31661.5005 Press = -741.1972 +Volume = 11064.8749 +---------------- Step 1260000 ----- CPU = 13630.2850 (sec) ---------------- +TotEng = -3302.3772 KinEng = 659.8737 Temp = 305.7651 +PotEng = -3962.2509 E_bond = 1.6607 E_angle = 2.0593 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.8762 +E_coul = 26909.6558 E_long = -31665.5029 Press = 827.5292 +Volume = 10776.2918 +---------------- Step 1265000 ----- CPU = 13687.1222 (sec) ---------------- +TotEng = -3230.7398 KinEng = 658.5268 Temp = 305.1410 +PotEng = -3889.2666 E_bond = 0.1796 E_angle = 2.4077 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0981 +E_coul = 27039.7428 E_long = -31661.6948 Press = 345.7429 +Volume = 10966.3244 +---------------- Step 1270000 ----- CPU = 13742.6632 (sec) ---------------- +TotEng = -3320.7196 KinEng = 632.8561 Temp = 293.2460 +PotEng = -3953.5757 E_bond = 0.3570 E_angle = 2.8327 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.2737 +E_coul = 26969.8530 E_long = -31662.8921 Press = -268.6986 +Volume = 11048.3759 +---------------- Step 1275000 ----- CPU = 13799.6745 (sec) ---------------- +TotEng = -3343.7288 KinEng = 666.0714 Temp = 308.6370 +PotEng = -4009.8003 E_bond = 0.8746 E_angle = 1.8291 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3609 +E_coul = 26886.4301 E_long = -31665.2949 Press = 43.7491 +Volume = 10905.6884 +---------------- Step 1280000 ----- CPU = 13855.8494 (sec) ---------------- +TotEng = -3318.9914 KinEng = 682.3685 Temp = 316.1885 +PotEng = -4001.3600 E_bond = 1.4632 E_angle = 1.0074 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9092 +E_coul = 26890.0950 E_long = -31664.8348 Press = 487.3443 +Volume = 10880.5059 +---------------- Step 1285000 ----- CPU = 13911.1355 (sec) ---------------- +TotEng = -3350.7267 KinEng = 622.1146 Temp = 288.2687 +PotEng = -3972.8413 E_bond = 0.5713 E_angle = 2.2137 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.7749 +E_coul = 26953.2952 E_long = -31662.6963 Press = -572.1852 +Volume = 11015.5118 +---------------- Step 1290000 ----- CPU = 13966.2914 (sec) ---------------- +TotEng = -3322.2728 KinEng = 617.1894 Temp = 285.9866 +PotEng = -3939.4622 E_bond = 0.6931 E_angle = 2.4818 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.4493 +E_coul = 26947.6534 E_long = -31664.7398 Press = 649.1396 +Volume = 10967.8942 +---------------- Step 1295000 ----- CPU = 14022.5483 (sec) ---------------- +TotEng = -3303.3403 KinEng = 648.3036 Temp = 300.4039 +PotEng = -3951.6439 E_bond = 1.1892 E_angle = 2.8779 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7265 +E_coul = 26977.6704 E_long = -31666.1078 Press = -154.1517 +Volume = 11140.9589 adapt lambda = 0.35 q1 = -0.084 q2 = 0.021 ----------------- Step 1300000 ----- CPU = 7069.4342 (sec) ---------------- -TotEng = -3274.9630 KinEng = 621.2636 Temp = 287.8744 -PotEng = -3896.2266 E_bond = 1.5342 E_angle = 1.2535 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6945 -E_coul = 27029.2485 E_long = -31695.9573 Press = 1227.7737 -Volume = 10799.7557 ----------------- Step 1305000 ----- CPU = 7095.0565 (sec) ---------------- -TotEng = -3268.4980 KinEng = 672.2952 Temp = 311.5209 -PotEng = -3940.7932 E_bond = 1.4408 E_angle = 0.5905 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3806 -E_coul = 27015.8279 E_long = -31694.0330 Press = -178.5521 -Volume = 10960.2594 ----------------- Step 1310000 ----- CPU = 7120.4278 (sec) ---------------- -TotEng = -3328.2740 KinEng = 619.5751 Temp = 287.0920 -PotEng = -3947.8491 E_bond = 0.9542 E_angle = 0.8871 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 833.9312 -E_coul = 26910.4210 E_long = -31694.0425 Press = 1326.5599 -Volume = 11177.1719 ----------------- Step 1315000 ----- CPU = 7146.3194 (sec) ---------------- -TotEng = -3247.7815 KinEng = 667.8363 Temp = 309.4547 -PotEng = -3915.6177 E_bond = 1.8061 E_angle = 1.4636 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0878 -E_coul = 27036.6809 E_long = -31690.6561 Press = 117.3163 -Volume = 11093.4622 ----------------- Step 1320000 ----- CPU = 7171.5547 (sec) ---------------- -TotEng = -3304.6089 KinEng = 649.6170 Temp = 301.0125 -PotEng = -3954.2258 E_bond = 0.7435 E_angle = 1.5309 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.6273 -E_coul = 26987.4053 E_long = -31693.5328 Press = 457.7895 -Volume = 10825.4905 ----------------- Step 1325000 ----- CPU = 7199.1313 (sec) ---------------- -TotEng = -3270.5683 KinEng = 668.3207 Temp = 309.6792 -PotEng = -3938.8890 E_bond = 1.1369 E_angle = 1.0195 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.7326 -E_coul = 26975.2692 E_long = -31695.0474 Press = 334.1459 -Volume = 11107.9763 ----------------- Step 1330000 ----- CPU = 7225.8619 (sec) ---------------- -TotEng = -3310.4611 KinEng = 669.0881 Temp = 310.0348 -PotEng = -3979.5491 E_bond = 1.9371 E_angle = 0.7656 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.9832 -E_coul = 26906.9857 E_long = -31696.2208 Press = 1098.5915 -Volume = 10844.1859 ----------------- Step 1335000 ----- CPU = 7253.9041 (sec) ---------------- -TotEng = -3312.9310 KinEng = 656.9158 Temp = 304.3945 -PotEng = -3969.8468 E_bond = 1.5136 E_angle = 1.4045 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.2314 -E_coul = 26971.8749 E_long = -31695.8712 Press = -19.2273 -Volume = 10911.7585 ----------------- Step 1340000 ----- CPU = 7281.2292 (sec) ---------------- -TotEng = -3203.9697 KinEng = 691.9806 Temp = 320.6425 -PotEng = -3895.9503 E_bond = 0.6994 E_angle = 1.0775 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.0551 -E_coul = 27092.5336 E_long = -31695.3160 Press = 8.2418 -Volume = 10911.4785 ----------------- Step 1345000 ----- CPU = 7308.7419 (sec) ---------------- -TotEng = -3318.6890 KinEng = 643.2757 Temp = 298.0741 -PotEng = -3961.9647 E_bond = 1.0929 E_angle = 1.7694 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.6037 -E_coul = 27025.9322 E_long = -31693.3628 Press = -767.5962 -Volume = 10922.8497 ----------------- Step 1350000 ----- CPU = 7336.0204 (sec) ---------------- -TotEng = -3319.1686 KinEng = 641.5486 Temp = 297.2738 -PotEng = -3960.7172 E_bond = 1.9280 E_angle = 0.5485 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.7153 -E_coul = 26937.5557 E_long = -31692.4646 Press = 534.8949 -Volume = 11249.9261 ----------------- Step 1355000 ----- CPU = 7363.3713 (sec) ---------------- -TotEng = -3326.8623 KinEng = 643.9839 Temp = 298.4023 -PotEng = -3970.8462 E_bond = 0.9183 E_angle = 1.2364 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.7897 -E_coul = 26934.1639 E_long = -31694.9545 Press = 1295.7170 -Volume = 10685.6504 ----------------- Step 1360000 ----- CPU = 7390.2555 (sec) ---------------- -TotEng = -3253.7441 KinEng = 661.7183 Temp = 306.6199 -PotEng = -3915.4624 E_bond = 0.4821 E_angle = 2.7372 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.5525 -E_coul = 27070.8839 E_long = -31694.1181 Press = -253.2631 -Volume = 10829.6387 ----------------- Step 1365000 ----- CPU = 7417.4512 (sec) ---------------- -TotEng = -3352.1309 KinEng = 631.8040 Temp = 292.7585 -PotEng = -3983.9348 E_bond = 0.6810 E_angle = 0.7494 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.1812 -E_coul = 26982.7851 E_long = -31692.3315 Press = -406.1924 -Volume = 10782.7350 ----------------- Step 1370000 ----- CPU = 7445.1208 (sec) ---------------- -TotEng = -3348.7437 KinEng = 637.0426 Temp = 295.1859 -PotEng = -3985.7863 E_bond = 1.8737 E_angle = 0.8366 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.9252 -E_coul = 26948.4174 E_long = -31693.8393 Press = -166.6027 -Volume = 11054.0288 ----------------- Step 1375000 ----- CPU = 7472.6061 (sec) ---------------- -TotEng = -3263.4059 KinEng = 678.7617 Temp = 314.5172 -PotEng = -3942.1676 E_bond = 0.2911 E_angle = 1.8886 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7966 -E_coul = 26999.9353 E_long = -31693.0792 Press = 124.3903 -Volume = 11087.9299 ----------------- Step 1380000 ----- CPU = 7499.4668 (sec) ---------------- -TotEng = -3283.5066 KinEng = 657.7417 Temp = 304.7772 -PotEng = -3941.2484 E_bond = 0.9340 E_angle = 0.6743 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.5632 -E_coul = 26997.2635 E_long = -31695.6834 Press = -96.5252 -Volume = 11157.4291 ----------------- Step 1385000 ----- CPU = 7526.8484 (sec) ---------------- -TotEng = -3266.3039 KinEng = 659.4103 Temp = 305.5504 -PotEng = -3925.7142 E_bond = 1.5770 E_angle = 0.4993 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.2188 -E_coul = 27038.6245 E_long = -31691.6339 Press = -474.3327 -Volume = 11145.4038 ----------------- Step 1390000 ----- CPU = 7555.0972 (sec) ---------------- -TotEng = -3305.0745 KinEng = 682.1547 Temp = 316.0895 -PotEng = -3987.2292 E_bond = 1.1771 E_angle = 2.5019 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.2406 -E_coul = 26918.7893 E_long = -31691.9382 Press = 329.1179 -Volume = 11052.6588 ----------------- Step 1395000 ----- CPU = 7582.2081 (sec) ---------------- -TotEng = -3344.0018 KinEng = 631.3999 Temp = 292.5713 -PotEng = -3975.4018 E_bond = 1.5276 E_angle = 1.8097 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9535 -E_coul = 26969.1757 E_long = -31693.8683 Press = -171.8782 -Volume = 10997.6565 +---------------- Step 1300000 ----- CPU = 14073.6342 (sec) ---------------- +TotEng = -3304.7431 KinEng = 653.2293 Temp = 302.6863 +PotEng = -3957.9723 E_bond = 1.9573 E_angle = 1.4162 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.6845 +E_coul = 26922.4726 E_long = -31667.5029 Press = 584.9789 +Volume = 11012.7361 +---------------- Step 1305000 ----- CPU = 14103.0443 (sec) ---------------- +TotEng = -3215.2628 KinEng = 708.5469 Temp = 328.3188 +PotEng = -3923.8097 E_bond = 0.2392 E_angle = 1.8342 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.3093 +E_coul = 26982.3941 E_long = -31660.5866 Press = 356.6993 +Volume = 11029.9840 +---------------- Step 1310000 ----- CPU = 14133.2183 (sec) ---------------- +TotEng = -3304.8145 KinEng = 679.5105 Temp = 314.8642 +PotEng = -3984.3250 E_bond = 0.6060 E_angle = 3.0563 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.8096 +E_coul = 26967.8033 E_long = -31663.6002 Press = -828.5184 +Volume = 10993.9070 +---------------- Step 1315000 ----- CPU = 14166.0648 (sec) ---------------- +TotEng = -3317.9241 KinEng = 638.8056 Temp = 296.0028 +PotEng = -3956.7297 E_bond = 0.7064 E_angle = 1.3730 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3368 +E_coul = 26983.3754 E_long = -31664.5214 Press = -204.5837 +Volume = 10777.9546 +---------------- Step 1320000 ----- CPU = 14210.0305 (sec) ---------------- +TotEng = -3287.8579 KinEng = 625.2488 Temp = 289.7210 +PotEng = -3913.1067 E_bond = 0.4570 E_angle = 3.3286 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.9157 +E_coul = 27024.4440 E_long = -31661.2521 Press = 79.4368 +Volume = 10885.6092 +---------------- Step 1325000 ----- CPU = 14241.3161 (sec) ---------------- +TotEng = -3262.2594 KinEng = 656.3227 Temp = 304.1197 +PotEng = -3918.5821 E_bond = 1.5524 E_angle = 0.7340 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.6921 +E_coul = 26975.3296 E_long = -31662.8902 Press = 1107.8443 +Volume = 11062.6125 +---------------- Step 1330000 ----- CPU = 14272.7828 (sec) ---------------- +TotEng = -3306.2048 KinEng = 641.9771 Temp = 297.4724 +PotEng = -3948.1818 E_bond = 1.3463 E_angle = 1.8422 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.5304 +E_coul = 27040.2110 E_long = -31664.1117 Press = -1489.7134 +Volume = 11033.1843 +---------------- Step 1335000 ----- CPU = 14312.3493 (sec) ---------------- +TotEng = -3272.2536 KinEng = 642.7182 Temp = 297.8158 +PotEng = -3914.9717 E_bond = 1.3329 E_angle = 0.7172 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9784 +E_coul = 26980.5711 E_long = -31662.5714 Press = 588.6926 +Volume = 10977.1415 +---------------- Step 1340000 ----- CPU = 14358.2451 (sec) ---------------- +TotEng = -3270.7375 KinEng = 672.2225 Temp = 311.4872 +PotEng = -3942.9600 E_bond = 0.5292 E_angle = 1.7452 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3156 +E_coul = 26989.3369 E_long = -31665.8870 Press = 95.9687 +Volume = 10779.3919 +---------------- Step 1345000 ----- CPU = 14406.9741 (sec) ---------------- +TotEng = -3250.9746 KinEng = 683.4955 Temp = 316.7107 +PotEng = -3934.4701 E_bond = 0.3029 E_angle = 2.0141 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 652.1855 +E_coul = 27072.3781 E_long = -31661.3507 Press = -1191.4691 +Volume = 10779.9897 +---------------- Step 1350000 ----- CPU = 14457.7631 (sec) ---------------- +TotEng = -3342.6557 KinEng = 627.2900 Temp = 290.6668 +PotEng = -3969.9457 E_bond = 0.5707 E_angle = 2.1130 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.0934 +E_coul = 26934.8103 E_long = -31661.5331 Press = -401.3256 +Volume = 11232.0522 +---------------- Step 1355000 ----- CPU = 14514.2210 (sec) ---------------- +TotEng = -3252.5314 KinEng = 638.5621 Temp = 295.8900 +PotEng = -3891.0935 E_bond = 1.1444 E_angle = 1.3323 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.7202 +E_coul = 27026.1642 E_long = -31663.4546 Press = 906.2109 +Volume = 10858.7267 +---------------- Step 1360000 ----- CPU = 14570.7195 (sec) ---------------- +TotEng = -3312.1354 KinEng = 624.8092 Temp = 289.5173 +PotEng = -3936.9446 E_bond = 0.6526 E_angle = 1.6946 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.5173 +E_coul = 26993.7917 E_long = -31663.6007 Press = -276.7405 +Volume = 11068.2413 +---------------- Step 1365000 ----- CPU = 14626.6705 (sec) ---------------- +TotEng = -3248.3527 KinEng = 647.2495 Temp = 299.9154 +PotEng = -3895.6022 E_bond = 0.8288 E_angle = 1.4290 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.4068 +E_coul = 27016.3461 E_long = -31663.6129 Press = 530.7825 +Volume = 10973.8717 +---------------- Step 1370000 ----- CPU = 14682.3835 (sec) ---------------- +TotEng = -3279.4683 KinEng = 665.7526 Temp = 308.4892 +PotEng = -3945.2209 E_bond = 0.5811 E_angle = 0.6453 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 822.2216 +E_coul = 26898.3529 E_long = -31667.0217 Press = 1550.8931 +Volume = 11087.1233 +---------------- Step 1375000 ----- CPU = 14737.5218 (sec) ---------------- +TotEng = -3293.1160 KinEng = 646.7970 Temp = 299.7058 +PotEng = -3939.9130 E_bond = 0.4985 E_angle = 2.0796 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.0052 +E_coul = 27017.0012 E_long = -31666.4976 Press = -840.8083 +Volume = 10964.5867 +---------------- Step 1380000 ----- CPU = 14792.5090 (sec) ---------------- +TotEng = -3309.3232 KinEng = 640.3064 Temp = 296.6982 +PotEng = -3949.6296 E_bond = 0.4432 E_angle = 1.4120 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6064 +E_coul = 26980.6871 E_long = -31666.7783 Press = -218.7087 +Volume = 11004.7381 +---------------- Step 1385000 ----- CPU = 14847.7548 (sec) ---------------- +TotEng = -3329.2099 KinEng = 645.6234 Temp = 299.1620 +PotEng = -3974.8333 E_bond = 1.0062 E_angle = 1.2727 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.4204 +E_coul = 26976.9310 E_long = -31662.4636 Press = -787.5025 +Volume = 10895.1907 +---------------- Step 1390000 ----- CPU = 14903.2887 (sec) ---------------- +TotEng = -3295.5645 KinEng = 647.9406 Temp = 300.2357 +PotEng = -3943.5051 E_bond = 0.4534 E_angle = 2.1909 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3393 +E_coul = 26967.2295 E_long = -31662.7182 Press = 169.6535 +Volume = 11004.2749 +---------------- Step 1395000 ----- CPU = 14959.4472 (sec) ---------------- +TotEng = -3229.9399 KinEng = 665.6313 Temp = 308.4330 +PotEng = -3895.5713 E_bond = 0.8628 E_angle = 2.2199 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 651.1647 +E_coul = 27112.8921 E_long = -31662.7108 Press = -1631.2748 +Volume = 11171.1394 adapt lambda = 0.3 q1 = -0.072 q2 = 0.018 ----------------- Step 1400000 ----- CPU = 7609.1362 (sec) ---------------- -TotEng = -3285.5450 KinEng = 648.2703 Temp = 300.3885 -PotEng = -3933.8153 E_bond = 1.7913 E_angle = 1.0400 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.1581 -E_coul = 27059.7082 E_long = -31693.5129 Press = -1012.2235 -Volume = 11136.3065 ----------------- Step 1405000 ----- CPU = 7635.1799 (sec) ---------------- -TotEng = -3349.3191 KinEng = 627.7956 Temp = 290.9011 -PotEng = -3977.1148 E_bond = 1.8339 E_angle = 1.0385 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.5984 -E_coul = 26979.1248 E_long = -31695.7104 Press = -483.6955 -Volume = 10987.4492 ----------------- Step 1410000 ----- CPU = 7660.9112 (sec) ---------------- -TotEng = -3311.6797 KinEng = 645.0790 Temp = 298.9097 -PotEng = -3956.7587 E_bond = 1.4761 E_angle = 0.9880 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.7525 -E_coul = 26959.7401 E_long = -31692.7154 Press = 1003.2311 -Volume = 10661.4471 ----------------- Step 1415000 ----- CPU = 7686.9275 (sec) ---------------- -TotEng = -3271.1534 KinEng = 667.5977 Temp = 309.3442 -PotEng = -3938.7511 E_bond = 0.3691 E_angle = 0.4920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.6789 -E_coul = 26966.8912 E_long = -31691.1823 Press = 946.9302 -Volume = 10977.5509 ----------------- Step 1420000 ----- CPU = 7712.3087 (sec) ---------------- -TotEng = -3340.9367 KinEng = 646.1181 Temp = 299.3912 -PotEng = -3987.0548 E_bond = 1.2612 E_angle = 1.4588 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.8760 -E_coul = 26884.3948 E_long = -31695.0456 Press = 1492.1162 -Volume = 10796.0263 ----------------- Step 1425000 ----- CPU = 7739.6253 (sec) ---------------- -TotEng = -3322.8355 KinEng = 677.1751 Temp = 313.7821 -PotEng = -4000.0105 E_bond = 1.3728 E_angle = 1.5880 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.6057 -E_coul = 26886.2696 E_long = -31695.8467 Press = 539.0971 -Volume = 11158.3902 ----------------- Step 1430000 ----- CPU = 7766.4863 (sec) ---------------- -TotEng = -3285.0002 KinEng = 684.4486 Temp = 317.1524 -PotEng = -3969.4487 E_bond = 0.2693 E_angle = 0.8036 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5333 -E_coul = 26977.3801 E_long = -31696.4350 Press = -55.4991 -Volume = 10958.3502 ----------------- Step 1435000 ----- CPU = 7793.6904 (sec) ---------------- -TotEng = -3286.9030 KinEng = 676.2000 Temp = 313.3303 -PotEng = -3963.1031 E_bond = 0.3624 E_angle = 0.3994 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.4827 -E_coul = 26925.5061 E_long = -31691.8536 Press = 1522.9143 -Volume = 10790.3346 ----------------- Step 1440000 ----- CPU = 7820.9068 (sec) ---------------- -TotEng = -3331.6040 KinEng = 654.0133 Temp = 303.0496 -PotEng = -3985.6173 E_bond = 0.8120 E_angle = 2.2838 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.6788 -E_coul = 26936.8622 E_long = -31695.2541 Press = 244.2123 -Volume = 10949.5152 ----------------- Step 1445000 ----- CPU = 7848.6596 (sec) ---------------- -TotEng = -3297.9548 KinEng = 665.2912 Temp = 308.2754 -PotEng = -3963.2460 E_bond = 1.1938 E_angle = 1.0882 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3868 -E_coul = 26983.6187 E_long = -31694.5336 Press = -90.5233 -Volume = 11065.7085 ----------------- Step 1450000 ----- CPU = 7876.1396 (sec) ---------------- -TotEng = -3323.8666 KinEng = 619.1597 Temp = 286.8995 -PotEng = -3943.0263 E_bond = 0.7421 E_angle = 2.2701 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.8099 -E_coul = 26959.7479 E_long = -31696.5962 Press = 1401.6708 -Volume = 10643.0607 ----------------- Step 1455000 ----- CPU = 7903.5179 (sec) ---------------- -TotEng = -3306.9225 KinEng = 629.0447 Temp = 291.4799 -PotEng = -3935.9673 E_bond = 2.8365 E_angle = 0.9752 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.6356 -E_coul = 27044.0856 E_long = -31694.5001 Press = -830.5730 -Volume = 11270.2852 ----------------- Step 1460000 ----- CPU = 7930.9711 (sec) ---------------- -TotEng = -3322.4348 KinEng = 612.5377 Temp = 283.8311 -PotEng = -3934.9726 E_bond = 0.7906 E_angle = 2.5112 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.9638 -E_coul = 27044.9342 E_long = -31695.1723 Press = -927.7733 -Volume = 11084.2787 ----------------- Step 1465000 ----- CPU = 7958.1856 (sec) ---------------- -TotEng = -3348.0064 KinEng = 655.2591 Temp = 303.6269 -PotEng = -4003.2655 E_bond = 0.1371 E_angle = 0.5581 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.3819 -E_coul = 26960.7050 E_long = -31695.0476 Press = -1042.8363 -Volume = 11174.0508 ----------------- Step 1470000 ----- CPU = 7985.1550 (sec) ---------------- -TotEng = -3328.0812 KinEng = 661.6457 Temp = 306.5862 -PotEng = -3989.7269 E_bond = 0.6171 E_angle = 1.4051 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 832.8967 -E_coul = 26871.4912 E_long = -31696.1370 Press = 1676.8322 -Volume = 10855.8109 ----------------- Step 1475000 ----- CPU = 8013.1658 (sec) ---------------- -TotEng = -3363.7013 KinEng = 639.9173 Temp = 296.5179 -PotEng = -4003.6186 E_bond = 1.2076 E_angle = 0.5484 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9632 -E_coul = 26950.9431 E_long = -31695.2809 Press = -603.7291 -Volume = 10926.0037 ----------------- Step 1480000 ----- CPU = 8040.2825 (sec) ---------------- -TotEng = -3349.2264 KinEng = 628.0270 Temp = 291.0084 -PotEng = -3977.2535 E_bond = 1.1924 E_angle = 0.9478 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.5648 -E_coul = 26895.3842 E_long = -31694.3427 Press = 1638.9668 -Volume = 10794.3286 ----------------- Step 1485000 ----- CPU = 8067.3442 (sec) ---------------- -TotEng = -3335.7594 KinEng = 618.3992 Temp = 286.5471 -PotEng = -3954.1585 E_bond = 1.2735 E_angle = 1.6961 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.5858 -E_coul = 26951.3481 E_long = -31692.0620 Press = 439.2087 -Volume = 11156.0859 ----------------- Step 1490000 ----- CPU = 8094.3996 (sec) ---------------- -TotEng = -3332.0572 KinEng = 637.4438 Temp = 295.3718 -PotEng = -3969.5010 E_bond = 2.2634 E_angle = 1.9530 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.6903 -E_coul = 26994.8033 E_long = -31696.2110 Press = -380.1469 -Volume = 10872.4872 ----------------- Step 1495000 ----- CPU = 8122.1505 (sec) ---------------- -TotEng = -3262.9741 KinEng = 655.6830 Temp = 303.8233 -PotEng = -3918.6571 E_bond = 0.1459 E_angle = 1.3941 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.6193 -E_coul = 27068.3139 E_long = -31695.1303 Press = 33.0993 -Volume = 10708.9018 +---------------- Step 1400000 ----- CPU = 15015.4331 (sec) ---------------- +TotEng = -3317.3131 KinEng = 653.5855 Temp = 302.8513 +PotEng = -3970.8985 E_bond = 0.6703 E_angle = 1.6504 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.9000 +E_coul = 27012.5121 E_long = -31666.6314 Press = -1586.1033 +Volume = 11085.9008 +---------------- Step 1405000 ----- CPU = 15066.4883 (sec) ---------------- +TotEng = -3285.6087 KinEng = 656.0380 Temp = 303.9878 +PotEng = -3941.6467 E_bond = 1.0710 E_angle = 1.2033 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2889 +E_coul = 26952.5779 E_long = -31659.7879 Press = 921.2034 +Volume = 10907.8057 +---------------- Step 1410000 ----- CPU = 15117.8204 (sec) ---------------- +TotEng = -3311.5868 KinEng = 646.5915 Temp = 299.6106 +PotEng = -3958.1783 E_bond = 0.4270 E_angle = 1.3528 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0031 +E_coul = 26960.2515 E_long = -31664.2126 Press = -114.6279 +Volume = 10984.8573 +---------------- Step 1415000 ----- CPU = 15169.3271 (sec) ---------------- +TotEng = -3287.6729 KinEng = 661.2554 Temp = 306.4054 +PotEng = -3948.9283 E_bond = 0.3750 E_angle = 0.7617 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7049 +E_coul = 26993.5426 E_long = -31664.3125 Press = -243.6579 +Volume = 10848.9629 +---------------- Step 1420000 ----- CPU = 15220.6801 (sec) ---------------- +TotEng = -3312.5478 KinEng = 633.6262 Temp = 293.6028 +PotEng = -3946.1739 E_bond = 0.7362 E_angle = 2.7047 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1566 +E_coul = 26971.3279 E_long = -31665.0993 Press = -153.9362 +Volume = 10936.5655 +---------------- Step 1425000 ----- CPU = 15274.9601 (sec) ---------------- +TotEng = -3336.6765 KinEng = 643.9903 Temp = 298.4053 +PotEng = -3980.6668 E_bond = 1.5293 E_angle = 1.0037 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.3703 +E_coul = 26908.3699 E_long = -31663.9400 Press = 777.5531 +Volume = 10824.0073 +---------------- Step 1430000 ----- CPU = 15330.5742 (sec) ---------------- +TotEng = -3347.0012 KinEng = 651.0303 Temp = 301.6674 +PotEng = -3998.0315 E_bond = 0.8112 E_angle = 2.0469 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.2598 +E_coul = 26877.3297 E_long = -31661.4790 Press = 896.3605 +Volume = 10669.5750 +---------------- Step 1435000 ----- CPU = 15385.7565 (sec) ---------------- +TotEng = -3301.0418 KinEng = 665.2810 Temp = 308.2707 +PotEng = -3966.3228 E_bond = 0.7997 E_angle = 1.1901 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.6593 +E_coul = 26941.5078 E_long = -31664.4796 Press = 622.0591 +Volume = 10678.9121 +---------------- Step 1440000 ----- CPU = 15443.7456 (sec) ---------------- +TotEng = -3285.6461 KinEng = 662.8423 Temp = 307.1407 +PotEng = -3948.4884 E_bond = 0.7053 E_angle = 1.3588 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.7767 +E_coul = 26987.3150 E_long = -31660.6442 Press = -414.2411 +Volume = 10859.1096 +---------------- Step 1445000 ----- CPU = 15499.8929 (sec) ---------------- +TotEng = -3276.0111 KinEng = 654.7420 Temp = 303.3873 +PotEng = -3930.7531 E_bond = 0.7192 E_angle = 0.8099 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9816 +E_coul = 27014.1894 E_long = -31665.4532 Press = -778.0223 +Volume = 11110.1398 +---------------- Step 1450000 ----- CPU = 15554.8824 (sec) ---------------- +TotEng = -3299.0017 KinEng = 641.4360 Temp = 297.2217 +PotEng = -3940.4377 E_bond = 0.7937 E_angle = 1.9428 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.0318 +E_coul = 26995.3944 E_long = -31664.6005 Press = -313.9034 +Volume = 10989.5636 +---------------- Step 1455000 ----- CPU = 15602.9061 (sec) ---------------- +TotEng = -3262.1136 KinEng = 669.1343 Temp = 310.0562 +PotEng = -3931.2479 E_bond = 0.8779 E_angle = 1.2231 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9859 +E_coul = 26964.3157 E_long = -31662.6506 Press = 535.0083 +Volume = 10923.5873 +---------------- Step 1460000 ----- CPU = 15651.0077 (sec) ---------------- +TotEng = -3266.1447 KinEng = 661.6920 Temp = 306.6077 +PotEng = -3927.8367 E_bond = 0.8377 E_angle = 2.6058 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.4326 +E_coul = 26990.2660 E_long = -31665.9787 Press = 368.6099 +Volume = 10917.9315 +---------------- Step 1465000 ----- CPU = 15700.3491 (sec) ---------------- +TotEng = -3228.5045 KinEng = 656.5113 Temp = 304.2071 +PotEng = -3885.0158 E_bond = 0.4182 E_angle = 1.6114 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.7164 +E_coul = 27096.4056 E_long = -31665.1673 Press = -891.5643 +Volume = 11120.2274 +---------------- Step 1470000 ----- CPU = 15756.2018 (sec) ---------------- +TotEng = -3261.2212 KinEng = 657.6479 Temp = 304.7337 +PotEng = -3918.8691 E_bond = 0.2877 E_angle = 0.9805 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.9073 +E_coul = 26989.9444 E_long = -31664.9890 Press = 1072.0049 +Volume = 10794.2638 +---------------- Step 1475000 ----- CPU = 15810.5372 (sec) ---------------- +TotEng = -3325.3372 KinEng = 617.1963 Temp = 285.9897 +PotEng = -3942.5335 E_bond = 0.6371 E_angle = 2.2294 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.2281 +E_coul = 26962.9902 E_long = -31661.6183 Press = 126.1189 +Volume = 10996.7278 +---------------- Step 1480000 ----- CPU = 15866.6037 (sec) ---------------- +TotEng = -3319.7681 KinEng = 626.1140 Temp = 290.1219 +PotEng = -3945.8821 E_bond = 1.1567 E_angle = 0.4945 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.0965 +E_coul = 26933.8011 E_long = -31665.4309 Press = 798.6435 +Volume = 10888.5567 +---------------- Step 1485000 ----- CPU = 15919.9725 (sec) ---------------- +TotEng = -3355.4047 KinEng = 627.9774 Temp = 290.9854 +PotEng = -3983.3821 E_bond = 0.7517 E_angle = 1.6449 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.4901 +E_coul = 26914.7294 E_long = -31658.9982 Press = -239.0272 +Volume = 11027.9748 +---------------- Step 1490000 ----- CPU = 15976.5688 (sec) ---------------- +TotEng = -3274.1863 KinEng = 623.0182 Temp = 288.6874 +PotEng = -3897.2046 E_bond = 0.1468 E_angle = 2.7576 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.8871 +E_coul = 27087.5344 E_long = -31663.5305 Press = -1017.4990 +Volume = 11138.1135 +---------------- Step 1495000 ----- CPU = 16032.6429 (sec) ---------------- +TotEng = -3312.7530 KinEng = 675.2314 Temp = 312.8814 +PotEng = -3987.9844 E_bond = 1.1495 E_angle = 2.0288 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.6253 +E_coul = 26914.3578 E_long = -31662.1458 Press = -114.7534 +Volume = 11132.3161 adapt lambda = 0.25 q1 = -0.06 q2 = 0.015 ----------------- Step 1500000 ----- CPU = 8150.3310 (sec) ---------------- -TotEng = -3325.4073 KinEng = 630.4749 Temp = 292.1426 -PotEng = -3955.8821 E_bond = 0.5413 E_angle = 1.4966 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.6882 -E_coul = 27030.1949 E_long = -31692.8031 Press = -849.6389 -Volume = 10879.8517 ----------------- Step 1505000 ----- CPU = 8175.6880 (sec) ---------------- -TotEng = -3277.4714 KinEng = 654.5937 Temp = 303.3186 -PotEng = -3932.0651 E_bond = 1.2305 E_angle = 2.1146 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0427 -E_coul = 27022.8086 E_long = -31693.2615 Press = 206.8458 -Volume = 10902.4895 ----------------- Step 1510000 ----- CPU = 8201.5251 (sec) ---------------- -TotEng = -3278.1861 KinEng = 665.3774 Temp = 308.3154 -PotEng = -3943.5635 E_bond = 0.9944 E_angle = 1.4733 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.3321 -E_coul = 26999.1833 E_long = -31692.5466 Press = 53.9746 -Volume = 10828.6133 ----------------- Step 1515000 ----- CPU = 8227.4348 (sec) ---------------- -TotEng = -3333.2820 KinEng = 659.7864 Temp = 305.7247 -PotEng = -3993.0684 E_bond = 0.5963 E_angle = 1.6998 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9952 -E_coul = 26952.8461 E_long = -31695.2059 Press = -78.1426 -Volume = 10738.4422 ----------------- Step 1520000 ----- CPU = 8252.9661 (sec) ---------------- -TotEng = -3356.3053 KinEng = 657.5225 Temp = 304.6757 -PotEng = -4013.8278 E_bond = 0.6866 E_angle = 1.5111 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.6470 -E_coul = 26871.5268 E_long = -31694.1994 Press = 783.8902 -Volume = 10993.6730 ----------------- Step 1525000 ----- CPU = 8280.3658 (sec) ---------------- -TotEng = -3287.6951 KinEng = 660.1651 Temp = 305.9002 -PotEng = -3947.8602 E_bond = 0.7354 E_angle = 0.7142 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.2280 -E_coul = 27062.7218 E_long = -31696.2596 Press = -1107.6557 -Volume = 10943.7564 ----------------- Step 1530000 ----- CPU = 8307.8286 (sec) ---------------- -TotEng = -3256.0973 KinEng = 653.1340 Temp = 302.6422 -PotEng = -3909.2313 E_bond = 0.6984 E_angle = 2.0919 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.7701 -E_coul = 26981.1946 E_long = -31688.9863 Press = 1313.1927 -Volume = 10947.4266 ----------------- Step 1535000 ----- CPU = 8334.9914 (sec) ---------------- -TotEng = -3344.8902 KinEng = 655.0063 Temp = 303.5097 -PotEng = -3999.8965 E_bond = 1.7332 E_angle = 2.3257 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8141 -E_coul = 26948.8069 E_long = -31693.5765 Press = -806.7972 -Volume = 11188.8809 ----------------- Step 1540000 ----- CPU = 8362.6183 (sec) ---------------- -TotEng = -3275.9071 KinEng = 652.1651 Temp = 302.1932 -PotEng = -3928.0722 E_bond = 0.1318 E_angle = 1.0173 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5136 -E_coul = 27013.7053 E_long = -31695.4402 Press = -43.4400 -Volume = 11246.3278 ----------------- Step 1545000 ----- CPU = 8389.9742 (sec) ---------------- -TotEng = -3354.8450 KinEng = 665.4867 Temp = 308.3660 -PotEng = -4020.3316 E_bond = 1.5260 E_angle = 1.9060 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.6319 -E_coul = 26910.3209 E_long = -31696.7164 Press = 152.6087 -Volume = 10786.4722 ----------------- Step 1550000 ----- CPU = 8417.2320 (sec) ---------------- -TotEng = -3320.3627 KinEng = 634.5305 Temp = 294.0219 -PotEng = -3954.8932 E_bond = 0.7235 E_angle = 1.1898 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.6052 -E_coul = 26996.8638 E_long = -31692.2755 Press = -505.9203 -Volume = 11083.7917 ----------------- Step 1555000 ----- CPU = 8444.9389 (sec) ---------------- -TotEng = -3339.8810 KinEng = 648.1677 Temp = 300.3409 -PotEng = -3988.0487 E_bond = 0.6038 E_angle = 1.9649 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.0996 -E_coul = 26899.3137 E_long = -31697.0308 Press = 776.1330 -Volume = 10976.4005 ----------------- Step 1560000 ----- CPU = 8472.3354 (sec) ---------------- -TotEng = -3321.7657 KinEng = 647.7661 Temp = 300.1548 -PotEng = -3969.5318 E_bond = 1.3673 E_angle = 0.7203 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.2523 -E_coul = 26942.4503 E_long = -31694.3220 Press = 327.3877 -Volume = 10916.5363 ----------------- Step 1565000 ----- CPU = 8500.4710 (sec) ---------------- -TotEng = -3277.9640 KinEng = 657.6301 Temp = 304.7255 -PotEng = -3935.5940 E_bond = 1.0431 E_angle = 1.1382 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.9414 -E_coul = 27067.5406 E_long = -31695.2573 Press = -586.5674 -Volume = 10855.5984 ----------------- Step 1570000 ----- CPU = 8528.4703 (sec) ---------------- -TotEng = -3289.4433 KinEng = 661.8997 Temp = 306.7039 -PotEng = -3951.3430 E_bond = 1.2116 E_angle = 0.8559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.6083 -E_coul = 27033.6330 E_long = -31694.6517 Press = -453.1678 -Volume = 10865.4974 ----------------- Step 1575000 ----- CPU = 8556.0025 (sec) ---------------- -TotEng = -3290.3077 KinEng = 664.9931 Temp = 308.1373 -PotEng = -3955.3008 E_bond = 0.3308 E_angle = 1.4449 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4044 -E_coul = 27009.7734 E_long = -31693.2543 Press = -317.1263 -Volume = 10869.9991 ----------------- Step 1580000 ----- CPU = 8583.6837 (sec) ---------------- -TotEng = -3269.8667 KinEng = 639.3209 Temp = 296.2416 -PotEng = -3909.1876 E_bond = 1.6929 E_angle = 1.3154 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.8130 -E_coul = 27060.9662 E_long = -31693.9751 Press = 93.1817 -Volume = 10755.9403 ----------------- Step 1585000 ----- CPU = 8611.3949 (sec) ---------------- -TotEng = -3233.6231 KinEng = 660.3608 Temp = 305.9908 -PotEng = -3893.9839 E_bond = 0.6758 E_angle = 0.7793 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.8764 -E_coul = 27063.0147 E_long = -31691.3300 Press = 307.7101 -Volume = 11003.8004 ----------------- Step 1590000 ----- CPU = 8639.2743 (sec) ---------------- -TotEng = -3274.2887 KinEng = 642.1472 Temp = 297.5512 -PotEng = -3916.4359 E_bond = 1.1433 E_angle = 1.6913 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.5291 -E_coul = 27051.6263 E_long = -31694.4258 Press = -95.5783 -Volume = 10921.6528 ----------------- Step 1595000 ----- CPU = 8666.7473 (sec) ---------------- -TotEng = -3300.2658 KinEng = 669.5008 Temp = 310.2260 -PotEng = -3969.7666 E_bond = 0.9152 E_angle = 1.4235 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8281 -E_coul = 26957.9340 E_long = -31695.8674 Press = -155.2841 -Volume = 11220.2433 +---------------- Step 1500000 ----- CPU = 16089.4287 (sec) ---------------- +TotEng = -3337.9769 KinEng = 664.2637 Temp = 307.7993 +PotEng = -4002.2407 E_bond = 1.3835 E_angle = 1.7003 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.6657 +E_coul = 26891.8661 E_long = -31658.8562 Press = -383.6658 +Volume = 11058.0715 +---------------- Step 1505000 ----- CPU = 16142.4435 (sec) ---------------- +TotEng = -3329.9798 KinEng = 673.9625 Temp = 312.2935 +PotEng = -4003.9423 E_bond = 0.6694 E_angle = 0.9481 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.6327 +E_coul = 26906.8353 E_long = -31665.0278 Press = 149.6524 +Volume = 10811.6685 +---------------- Step 1510000 ----- CPU = 16194.3226 (sec) ---------------- +TotEng = -3212.7550 KinEng = 678.5175 Temp = 314.4041 +PotEng = -3891.2725 E_bond = 1.9809 E_angle = 0.8948 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6808 +E_coul = 27040.3731 E_long = -31665.2020 Press = 481.1014 +Volume = 10981.3032 +---------------- Step 1515000 ----- CPU = 16245.4559 (sec) ---------------- +TotEng = -3246.4123 KinEng = 637.2113 Temp = 295.2641 +PotEng = -3883.6236 E_bond = 0.3455 E_angle = 1.8222 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.5488 +E_coul = 27056.1014 E_long = -31663.4415 Press = 629.4147 +Volume = 10640.1254 +---------------- Step 1520000 ----- CPU = 16297.3549 (sec) ---------------- +TotEng = -3301.6089 KinEng = 679.9821 Temp = 315.0827 +PotEng = -3981.5911 E_bond = 0.5564 E_angle = 1.2458 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.3214 +E_coul = 26946.4965 E_long = -31664.2112 Press = -84.2162 +Volume = 10834.1588 +---------------- Step 1525000 ----- CPU = 16352.2604 (sec) ---------------- +TotEng = -3308.3619 KinEng = 620.1241 Temp = 287.3464 +PotEng = -3928.4860 E_bond = 1.3561 E_angle = 2.9774 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7206 +E_coul = 27003.1355 E_long = -31663.6756 Press = -427.5060 +Volume = 11076.2123 +---------------- Step 1530000 ----- CPU = 16406.5604 (sec) ---------------- +TotEng = -3288.1743 KinEng = 617.9516 Temp = 286.3397 +PotEng = -3906.1259 E_bond = 1.2235 E_angle = 2.2998 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.6335 +E_coul = 27031.6293 E_long = -31664.9121 Press = -256.3932 +Volume = 11149.1609 +---------------- Step 1535000 ----- CPU = 16461.5409 (sec) ---------------- +TotEng = -3341.5184 KinEng = 612.0889 Temp = 283.6231 +PotEng = -3953.6073 E_bond = 0.5810 E_angle = 3.0597 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.2890 +E_coul = 26958.7175 E_long = -31662.2545 Press = -173.7822 +Volume = 11002.6660 +---------------- Step 1540000 ----- CPU = 16516.0680 (sec) ---------------- +TotEng = -3294.1042 KinEng = 660.4022 Temp = 306.0100 +PotEng = -3954.5064 E_bond = 0.2403 E_angle = 2.1375 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.9769 +E_coul = 26982.8791 E_long = -31664.7402 Press = 71.9012 +Volume = 10730.8333 +---------------- Step 1545000 ----- CPU = 16572.7912 (sec) ---------------- +TotEng = -3262.7172 KinEng = 627.7084 Temp = 290.8607 +PotEng = -3890.4255 E_bond = 1.7924 E_angle = 1.0452 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.6162 +E_coul = 27015.8443 E_long = -31659.7237 Press = 1046.1487 +Volume = 10719.9553 +---------------- Step 1550000 ----- CPU = 16628.0748 (sec) ---------------- +TotEng = -3278.8854 KinEng = 673.2311 Temp = 311.9545 +PotEng = -3952.1165 E_bond = 0.8360 E_angle = 2.9525 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8873 +E_coul = 26933.1492 E_long = -31662.9416 Press = 536.3781 +Volume = 11037.7997 +---------------- Step 1555000 ----- CPU = 16682.1036 (sec) ---------------- +TotEng = -3257.0402 KinEng = 656.8299 Temp = 304.3547 +PotEng = -3913.8701 E_bond = 1.1856 E_angle = 3.2314 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.0520 +E_coul = 27032.7038 E_long = -31664.0429 Press = -365.7462 +Volume = 10844.3969 +---------------- Step 1560000 ----- CPU = 16737.6756 (sec) ---------------- +TotEng = -3235.5482 KinEng = 651.7773 Temp = 302.0135 +PotEng = -3887.3255 E_bond = 2.1877 E_angle = 2.0827 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.9912 +E_coul = 27102.4423 E_long = -31664.0295 Press = -677.4275 +Volume = 11134.4350 +---------------- Step 1565000 ----- CPU = 16793.2126 (sec) ---------------- +TotEng = -3328.7427 KinEng = 632.7729 Temp = 293.2075 +PotEng = -3961.5156 E_bond = 0.9620 E_angle = 3.0958 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.0076 +E_coul = 26947.5200 E_long = -31663.1009 Press = -239.5241 +Volume = 10937.9723 +---------------- Step 1570000 ----- CPU = 16849.6892 (sec) ---------------- +TotEng = -3287.2503 KinEng = 632.8271 Temp = 293.2326 +PotEng = -3920.0774 E_bond = 1.4786 E_angle = 3.5347 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9993 +E_coul = 26990.0411 E_long = -31666.1310 Press = -372.8747 +Volume = 11296.0839 +---------------- Step 1575000 ----- CPU = 16905.7504 (sec) ---------------- +TotEng = -3297.7877 KinEng = 658.8329 Temp = 305.2829 +PotEng = -3956.6206 E_bond = 0.9368 E_angle = 5.8334 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.0491 +E_coul = 26977.6439 E_long = -31665.0837 Press = -1119.3879 +Volume = 11323.3439 +---------------- Step 1580000 ----- CPU = 16961.3847 (sec) ---------------- +TotEng = -3330.2836 KinEng = 651.0172 Temp = 301.6613 +PotEng = -3981.3009 E_bond = 1.0208 E_angle = 2.5019 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.0470 +E_coul = 26909.9009 E_long = -31663.7715 Press = 110.1050 +Volume = 11013.5522 +---------------- Step 1585000 ----- CPU = 17016.0730 (sec) ---------------- +TotEng = -3306.0829 KinEng = 646.9743 Temp = 299.7879 +PotEng = -3953.0571 E_bond = 1.5867 E_angle = 0.9410 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.0352 +E_coul = 26937.5222 E_long = -31663.1423 Press = 90.8900 +Volume = 11166.6774 +---------------- Step 1590000 ----- CPU = 17071.1185 (sec) ---------------- +TotEng = -3322.4842 KinEng = 644.6339 Temp = 298.7035 +PotEng = -3967.1181 E_bond = 0.8192 E_angle = 1.9073 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.0923 +E_coul = 26980.6245 E_long = -31664.5614 Press = -709.6235 +Volume = 10820.9381 +---------------- Step 1595000 ----- CPU = 17128.7214 (sec) ---------------- +TotEng = -3292.5163 KinEng = 685.3578 Temp = 317.5737 +PotEng = -3977.8741 E_bond = 0.6225 E_angle = 3.2336 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3847 +E_coul = 26927.7336 E_long = -31664.8484 Press = 29.0158 +Volume = 11027.1674 adapt lambda = 0.2 q1 = -0.048 q2 = 0.012 ----------------- Step 1600000 ----- CPU = 8694.4217 (sec) ---------------- -TotEng = -3282.0182 KinEng = 641.7168 Temp = 297.3518 -PotEng = -3923.7349 E_bond = 1.1138 E_angle = 1.8556 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.0489 -E_coul = 27045.0825 E_long = -31691.8356 Press = -489.4236 -Volume = 11092.3396 ----------------- Step 1605000 ----- CPU = 8720.1881 (sec) ---------------- -TotEng = -3254.1644 KinEng = 643.1087 Temp = 297.9967 -PotEng = -3897.2732 E_bond = 0.5198 E_angle = 1.8385 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5296 -E_coul = 27092.9680 E_long = -31694.1291 Press = -269.1667 -Volume = 10779.0919 ----------------- Step 1610000 ----- CPU = 8746.7807 (sec) ---------------- -TotEng = -3302.8179 KinEng = 649.4510 Temp = 300.9356 -PotEng = -3952.2689 E_bond = 0.7913 E_angle = 0.5780 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.0380 -E_coul = 27038.6210 E_long = -31691.2972 Press = -941.9553 -Volume = 10753.7528 ----------------- Step 1615000 ----- CPU = 8772.5384 (sec) ---------------- -TotEng = -3300.7269 KinEng = 631.9016 Temp = 292.8037 -PotEng = -3932.6285 E_bond = 1.5734 E_angle = 1.0235 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.9958 -E_coul = 27080.9387 E_long = -31696.1599 Press = -709.9846 -Volume = 10796.8348 ----------------- Step 1620000 ----- CPU = 8799.2229 (sec) ---------------- -TotEng = -3316.0768 KinEng = 668.0686 Temp = 309.5624 -PotEng = -3984.1453 E_bond = 0.9456 E_angle = 1.6258 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5487 -E_coul = 26925.9483 E_long = -31695.2137 Press = 626.9706 -Volume = 10810.4393 ----------------- Step 1625000 ----- CPU = 8826.7323 (sec) ---------------- -TotEng = -3342.7688 KinEng = 656.4512 Temp = 304.1792 -PotEng = -3999.2200 E_bond = 1.1784 E_angle = 0.9931 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.8643 -E_coul = 26935.4661 E_long = -31692.7219 Press = -66.9268 -Volume = 10826.9779 ----------------- Step 1630000 ----- CPU = 8854.1267 (sec) ---------------- -TotEng = -3281.5441 KinEng = 631.3138 Temp = 292.5314 -PotEng = -3912.8579 E_bond = 0.5436 E_angle = 0.6959 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4376 -E_coul = 27046.0357 E_long = -31691.5707 Press = -228.8752 -Volume = 11075.7036 ----------------- Step 1635000 ----- CPU = 8881.7008 (sec) ---------------- -TotEng = -3360.2866 KinEng = 634.3611 Temp = 293.9434 -PotEng = -3994.6476 E_bond = 1.5110 E_angle = 1.6891 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2834 -E_coul = 26922.2460 E_long = -31694.3771 Press = 685.3301 -Volume = 10694.3640 ----------------- Step 1640000 ----- CPU = 8909.7129 (sec) ---------------- -TotEng = -3247.3076 KinEng = 664.8035 Temp = 308.0494 -PotEng = -3912.1111 E_bond = 0.6803 E_angle = 1.4078 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6627 -E_coul = 27067.9914 E_long = -31694.8533 Press = -339.4113 -Volume = 11092.9365 ----------------- Step 1645000 ----- CPU = 8938.3344 (sec) ---------------- -TotEng = -3313.8224 KinEng = 621.4748 Temp = 287.9723 -PotEng = -3935.2972 E_bond = 1.4286 E_angle = 1.7228 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.9785 -E_coul = 27051.2751 E_long = -31694.7022 Press = -698.4787 -Volume = 10979.3235 ----------------- Step 1650000 ----- CPU = 8966.1536 (sec) ---------------- -TotEng = -3264.2893 KinEng = 621.8758 Temp = 288.1581 -PotEng = -3886.1651 E_bond = 1.6386 E_angle = 1.3128 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.6751 -E_coul = 27105.6943 E_long = -31693.4859 Press = -117.6650 -Volume = 10868.6483 ----------------- Step 1655000 ----- CPU = 8993.9601 (sec) ---------------- -TotEng = -3350.7002 KinEng = 627.3520 Temp = 290.6956 -PotEng = -3978.0522 E_bond = 1.0978 E_angle = 1.6634 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.5394 -E_coul = 26903.8731 E_long = -31693.2259 Press = 1149.8018 -Volume = 10767.7849 ----------------- Step 1660000 ----- CPU = 9021.7979 (sec) ---------------- -TotEng = -3300.8983 KinEng = 653.9268 Temp = 303.0095 -PotEng = -3954.8251 E_bond = 0.5787 E_angle = 0.9436 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2698 -E_coul = 26971.6868 E_long = -31694.3039 Press = 195.3979 -Volume = 11111.2531 ----------------- Step 1665000 ----- CPU = 9050.6004 (sec) ---------------- -TotEng = -3317.7076 KinEng = 618.8083 Temp = 286.7367 -PotEng = -3936.5159 E_bond = 2.1286 E_angle = 0.2539 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1898 -E_coul = 27016.6783 E_long = -31694.7665 Press = 185.5275 -Volume = 10821.7829 ----------------- Step 1670000 ----- CPU = 9078.5947 (sec) ---------------- -TotEng = -3275.4009 KinEng = 661.7956 Temp = 306.6557 -PotEng = -3937.1965 E_bond = 0.1472 E_angle = 1.3350 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.4521 -E_coul = 27081.2173 E_long = -31692.3481 Press = -1127.7718 -Volume = 10952.1775 ----------------- Step 1675000 ----- CPU = 9106.2439 (sec) ---------------- -TotEng = -3253.7071 KinEng = 644.7644 Temp = 298.7639 -PotEng = -3898.4715 E_bond = 1.5530 E_angle = 1.0108 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.1698 -E_coul = 27072.4666 E_long = -31695.6717 Press = 531.9949 -Volume = 10646.9652 ----------------- Step 1680000 ----- CPU = 9133.7831 (sec) ---------------- -TotEng = -3309.4192 KinEng = 648.4211 Temp = 300.4584 -PotEng = -3957.8403 E_bond = 0.2980 E_angle = 1.3981 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7133 -E_coul = 27020.9373 E_long = -31692.1870 Press = -894.1767 -Volume = 10935.2317 ----------------- Step 1685000 ----- CPU = 9161.1336 (sec) ---------------- -TotEng = -3326.7692 KinEng = 616.1116 Temp = 285.4871 -PotEng = -3942.8809 E_bond = 1.8164 E_angle = 1.0263 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.8149 -E_coul = 26963.1055 E_long = -31695.6440 Press = 1003.2408 -Volume = 10938.0382 ----------------- Step 1690000 ----- CPU = 9188.5846 (sec) ---------------- -TotEng = -3288.8058 KinEng = 629.5446 Temp = 291.7116 -PotEng = -3918.3504 E_bond = 0.5300 E_angle = 0.7327 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.6837 -E_coul = 27020.1233 E_long = -31691.4201 Press = 725.9068 -Volume = 10711.3875 ----------------- Step 1695000 ----- CPU = 9216.4060 (sec) ---------------- -TotEng = -3300.2155 KinEng = 659.4407 Temp = 305.5645 -PotEng = -3959.6563 E_bond = 0.4229 E_angle = 0.7112 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2457 -E_coul = 26968.9555 E_long = -31692.9916 Press = 332.6153 -Volume = 10907.4769 +---------------- Step 1600000 ----- CPU = 17182.6654 (sec) ---------------- +TotEng = -3290.4637 KinEng = 634.2837 Temp = 293.9075 +PotEng = -3924.7474 E_bond = 1.9891 E_angle = 1.8368 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7487 +E_coul = 26993.9760 E_long = -31662.2980 Press = -297.3337 +Volume = 10931.4404 +---------------- Step 1605000 ----- CPU = 17234.4180 (sec) ---------------- +TotEng = -3328.5334 KinEng = 640.8239 Temp = 296.9380 +PotEng = -3969.3573 E_bond = 0.3304 E_angle = 5.0153 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.2939 +E_coul = 26941.8093 E_long = -31662.8062 Press = -57.2380 +Volume = 10992.2369 +---------------- Step 1610000 ----- CPU = 17285.4185 (sec) ---------------- +TotEng = -3289.6862 KinEng = 650.8662 Temp = 301.5913 +PotEng = -3940.5523 E_bond = 1.2119 E_angle = 0.8817 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.2663 +E_coul = 27016.6995 E_long = -31665.6118 Press = -932.3968 +Volume = 11229.2344 +---------------- Step 1615000 ----- CPU = 17336.7045 (sec) ---------------- +TotEng = -3324.6047 KinEng = 669.8124 Temp = 310.3704 +PotEng = -3994.4171 E_bond = 1.5388 E_angle = 2.5827 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.8599 +E_coul = 26850.4415 E_long = -31664.8400 Press = 690.3466 +Volume = 10903.4134 +---------------- Step 1620000 ----- CPU = 17387.1115 (sec) ---------------- +TotEng = -3311.1984 KinEng = 634.6972 Temp = 294.0991 +PotEng = -3945.8956 E_bond = 0.8101 E_angle = 2.6561 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.0229 +E_coul = 26905.9721 E_long = -31664.3568 Press = 1527.6077 +Volume = 10871.4407 +---------------- Step 1625000 ----- CPU = 17443.4440 (sec) ---------------- +TotEng = -3296.2127 KinEng = 629.0802 Temp = 291.4964 +PotEng = -3925.2929 E_bond = 0.6814 E_angle = 2.5645 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.4063 +E_coul = 26932.8542 E_long = -31663.7994 Press = 1306.4072 +Volume = 10857.4500 +---------------- Step 1630000 ----- CPU = 17498.9193 (sec) ---------------- +TotEng = -3325.0284 KinEng = 647.1653 Temp = 299.8765 +PotEng = -3972.1937 E_bond = 0.9159 E_angle = 1.4890 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.2605 +E_coul = 26971.7651 E_long = -31665.6241 Press = -617.0596 +Volume = 10958.6255 +---------------- Step 1635000 ----- CPU = 17553.7262 (sec) ---------------- +TotEng = -3321.5603 KinEng = 662.4284 Temp = 306.9489 +PotEng = -3983.9887 E_bond = 1.7857 E_angle = 3.2420 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.7471 +E_coul = 26911.3999 E_long = -31667.1634 Press = 450.4350 +Volume = 10942.0239 +---------------- Step 1640000 ----- CPU = 17608.9406 (sec) ---------------- +TotEng = -3347.9858 KinEng = 618.9742 Temp = 286.8135 +PotEng = -3966.9600 E_bond = 0.8667 E_angle = 3.5958 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.1756 +E_coul = 26967.6815 E_long = -31665.2796 Press = -806.7720 +Volume = 11085.0660 +---------------- Step 1645000 ----- CPU = 17665.3691 (sec) ---------------- +TotEng = -3376.7364 KinEng = 637.7885 Temp = 295.5315 +PotEng = -4014.5250 E_bond = 0.8495 E_angle = 1.3631 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 813.9390 +E_coul = 26835.2349 E_long = -31665.9115 Press = 720.2862 +Volume = 10947.5280 +---------------- Step 1650000 ----- CPU = 17719.6705 (sec) ---------------- +TotEng = -3293.4669 KinEng = 660.7421 Temp = 306.1675 +PotEng = -3954.2090 E_bond = 0.7517 E_angle = 2.1794 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2438 +E_coul = 26942.4515 E_long = -31662.8355 Press = 143.5960 +Volume = 11026.1928 +---------------- Step 1655000 ----- CPU = 17774.7362 (sec) ---------------- +TotEng = -3311.3092 KinEng = 639.7708 Temp = 296.4500 +PotEng = -3951.0800 E_bond = 0.3310 E_angle = 3.5923 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.2332 +E_coul = 26967.5536 E_long = -31664.7900 Press = 24.6095 +Volume = 10853.3628 +---------------- Step 1660000 ----- CPU = 17830.0209 (sec) ---------------- +TotEng = -3320.3599 KinEng = 671.0745 Temp = 310.9553 +PotEng = -3991.4344 E_bond = 0.6234 E_angle = 3.6471 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.8659 +E_coul = 26885.3852 E_long = -31663.9560 Press = 479.9177 +Volume = 11041.4126 +---------------- Step 1665000 ----- CPU = 17885.4844 (sec) ---------------- +TotEng = -3358.7583 KinEng = 623.9912 Temp = 289.1383 +PotEng = -3982.7495 E_bond = 0.6055 E_angle = 3.7835 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.9579 +E_coul = 26860.0023 E_long = -31666.0987 Press = 1113.2484 +Volume = 11003.4941 +---------------- Step 1670000 ----- CPU = 17940.0632 (sec) ---------------- +TotEng = -3234.9223 KinEng = 654.5953 Temp = 303.3193 +PotEng = -3889.5175 E_bond = 2.0997 E_angle = 0.8405 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5734 +E_coul = 27030.6653 E_long = -31656.6964 Press = -257.7265 +Volume = 11295.5669 +---------------- Step 1675000 ----- CPU = 17995.7530 (sec) ---------------- +TotEng = -3303.5668 KinEng = 651.8746 Temp = 302.0586 +PotEng = -3955.4413 E_bond = 2.2339 E_angle = 2.5119 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5430 +E_coul = 26963.5469 E_long = -31661.2771 Press = -191.0139 +Volume = 11029.0397 +---------------- Step 1680000 ----- CPU = 18051.7053 (sec) ---------------- +TotEng = -3287.7730 KinEng = 630.9716 Temp = 292.3728 +PotEng = -3918.7446 E_bond = 3.4109 E_angle = 2.3983 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.4503 +E_coul = 26930.0554 E_long = -31664.0595 Press = 2013.9867 +Volume = 10838.3954 +---------------- Step 1685000 ----- CPU = 18106.6415 (sec) ---------------- +TotEng = -3328.2469 KinEng = 592.6480 Temp = 274.6148 +PotEng = -3920.8950 E_bond = 0.3555 E_angle = 1.3324 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.5080 +E_coul = 27052.1942 E_long = -31662.2851 Press = -1395.5974 +Volume = 11248.5421 +---------------- Step 1690000 ----- CPU = 18161.9247 (sec) ---------------- +TotEng = -3302.2294 KinEng = 647.8491 Temp = 300.1933 +PotEng = -3950.0785 E_bond = 0.4839 E_angle = 3.6498 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.9586 +E_coul = 26942.6955 E_long = -31663.8663 Press = 718.8414 +Volume = 10880.2023 +---------------- Step 1695000 ----- CPU = 18219.1067 (sec) ---------------- +TotEng = -3361.7582 KinEng = 635.3362 Temp = 294.3952 +PotEng = -3997.0944 E_bond = 1.2211 E_angle = 3.7275 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1210 +E_coul = 26905.7419 E_long = -31666.9059 Press = 91.8398 +Volume = 10962.3521 adapt lambda = 0.15 q1 = -0.036 q2 = 0.009 ----------------- Step 1700000 ----- CPU = 9243.9200 (sec) ---------------- -TotEng = -3309.1481 KinEng = 652.7160 Temp = 302.4485 -PotEng = -3961.8640 E_bond = 1.2241 E_angle = 1.1766 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4230 -E_coul = 27005.0243 E_long = -31695.7120 Press = -38.4830 -Volume = 10805.5542 ----------------- Step 1705000 ----- CPU = 9269.7589 (sec) ---------------- -TotEng = -3294.9945 KinEng = 637.9100 Temp = 295.5878 -PotEng = -3932.9045 E_bond = 1.2484 E_angle = 0.7656 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.1756 -E_coul = 27043.8591 E_long = -31692.9533 Press = -704.2546 -Volume = 10962.0264 ----------------- Step 1710000 ----- CPU = 9295.3176 (sec) ---------------- -TotEng = -3321.9762 KinEng = 633.1118 Temp = 293.3645 -PotEng = -3955.0880 E_bond = 0.6824 E_angle = 1.4965 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.4353 -E_coul = 26976.0699 E_long = -31693.7721 Press = 423.3486 -Volume = 10820.5213 ----------------- Step 1715000 ----- CPU = 9321.3980 (sec) ---------------- -TotEng = -3300.0521 KinEng = 649.8249 Temp = 301.1088 -PotEng = -3949.8770 E_bond = 1.0138 E_angle = 0.8087 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4958 -E_coul = 27000.8518 E_long = -31694.0472 Press = 737.4936 -Volume = 10569.7458 ----------------- Step 1720000 ----- CPU = 9347.8896 (sec) ---------------- -TotEng = -3355.7806 KinEng = 619.0312 Temp = 286.8400 -PotEng = -3974.8118 E_bond = 1.1045 E_angle = 0.8439 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.7078 -E_coul = 26948.9336 E_long = -31694.4017 Press = -120.5541 -Volume = 11221.1150 ----------------- Step 1725000 ----- CPU = 9374.8937 (sec) ---------------- -TotEng = -3317.5418 KinEng = 654.4073 Temp = 303.2322 -PotEng = -3971.9490 E_bond = 0.6315 E_angle = 1.2353 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.7287 -E_coul = 26937.1858 E_long = -31691.7303 Press = 553.7391 -Volume = 10940.5987 ----------------- Step 1730000 ----- CPU = 9402.5626 (sec) ---------------- -TotEng = -3272.4070 KinEng = 655.0617 Temp = 303.5354 -PotEng = -3927.4686 E_bond = 1.7287 E_angle = 0.5403 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.1823 -E_coul = 26986.0496 E_long = -31692.9695 Press = 1088.0923 -Volume = 10838.7795 ----------------- Step 1735000 ----- CPU = 9430.4645 (sec) ---------------- -TotEng = -3304.3714 KinEng = 646.5847 Temp = 299.6074 -PotEng = -3950.9561 E_bond = 0.5396 E_angle = 1.1586 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.3805 -E_coul = 27054.6712 E_long = -31694.7061 Press = -1304.6824 -Volume = 11151.8469 ----------------- Step 1740000 ----- CPU = 9458.1483 (sec) ---------------- -TotEng = -3241.2292 KinEng = 679.6538 Temp = 314.9306 -PotEng = -3920.8830 E_bond = 0.8130 E_angle = 0.8125 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5916 -E_coul = 27057.4829 E_long = -31693.5830 Press = -354.5453 -Volume = 10990.5783 ----------------- Step 1745000 ----- CPU = 9486.2430 (sec) ---------------- -TotEng = -3273.2780 KinEng = 662.6984 Temp = 307.0740 -PotEng = -3935.9763 E_bond = 1.1023 E_angle = 1.6597 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.4264 -E_coul = 26999.2455 E_long = -31695.4103 Press = 294.3278 -Volume = 11142.4575 ----------------- Step 1750000 ----- CPU = 9514.1268 (sec) ---------------- -TotEng = -3303.4260 KinEng = 668.9457 Temp = 309.9688 -PotEng = -3972.3717 E_bond = 1.0004 E_angle = 0.8454 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.9453 -E_coul = 26946.0620 E_long = -31694.2248 Press = 545.4658 -Volume = 10933.1198 ----------------- Step 1755000 ----- CPU = 9542.1166 (sec) ---------------- -TotEng = -3300.9339 KinEng = 624.1870 Temp = 289.2290 -PotEng = -3925.1209 E_bond = 1.4277 E_angle = 0.5380 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.9949 -E_coul = 27047.2760 E_long = -31695.3574 Press = -312.8885 -Volume = 10888.2599 ----------------- Step 1760000 ----- CPU = 9570.2965 (sec) ---------------- -TotEng = -3244.7322 KinEng = 672.0653 Temp = 311.4143 -PotEng = -3916.7975 E_bond = 0.3596 E_angle = 0.4260 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 664.3163 -E_coul = 27113.4642 E_long = -31695.3635 Press = -1094.2782 -Volume = 10986.7235 ----------------- Step 1765000 ----- CPU = 9597.6784 (sec) ---------------- -TotEng = -3353.3926 KinEng = 631.1096 Temp = 292.4367 -PotEng = -3984.5022 E_bond = 1.6256 E_angle = 1.0877 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.2594 -E_coul = 26927.8180 E_long = -31692.2929 Press = 370.2214 -Volume = 10980.1018 ----------------- Step 1770000 ----- CPU = 9624.9979 (sec) ---------------- -TotEng = -3259.7322 KinEng = 662.6865 Temp = 307.0685 -PotEng = -3922.4187 E_bond = 0.1556 E_angle = 0.7784 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3951 -E_coul = 27017.4288 E_long = -31692.1767 Press = 463.0255 -Volume = 10871.8547 ----------------- Step 1775000 ----- CPU = 9653.7777 (sec) ---------------- -TotEng = -3317.4438 KinEng = 647.2289 Temp = 299.9059 -PotEng = -3964.6727 E_bond = 1.6656 E_angle = 0.5574 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.0622 -E_coul = 26977.0735 E_long = -31693.0314 Press = 222.9508 -Volume = 10776.1018 ----------------- Step 1780000 ----- CPU = 9681.4456 (sec) ---------------- -TotEng = -3438.1042 KinEng = 581.2978 Temp = 269.3555 -PotEng = -4019.4020 E_bond = 2.1546 E_angle = 0.3371 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.1081 -E_coul = 26887.1902 E_long = -31694.1921 Press = -136.2600 -Volume = 11100.8325 ----------------- Step 1785000 ----- CPU = 9708.7042 (sec) ---------------- -TotEng = -3399.5770 KinEng = 620.5203 Temp = 287.5300 -PotEng = -4020.0973 E_bond = 1.5093 E_angle = 0.2467 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.2938 -E_coul = 26892.0903 E_long = -31697.2374 Press = -351.1895 -Volume = 11259.0041 ----------------- Step 1790000 ----- CPU = 9736.0666 (sec) ---------------- -TotEng = -3345.4048 KinEng = 629.3299 Temp = 291.6121 -PotEng = -3974.7347 E_bond = 0.2266 E_angle = 1.2544 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.2166 -E_coul = 26984.1513 E_long = -31696.5836 Press = -417.5990 -Volume = 10897.4907 ----------------- Step 1795000 ----- CPU = 9763.2131 (sec) ---------------- -TotEng = -3391.3031 KinEng = 611.0670 Temp = 283.1496 -PotEng = -4002.3701 E_bond = 0.6882 E_angle = 0.7071 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.3859 -E_coul = 26915.5976 E_long = -31696.7489 Press = -18.1320 -Volume = 10980.6649 +---------------- Step 1700000 ----- CPU = 18275.8316 (sec) ---------------- +TotEng = -3277.5405 KinEng = 659.1624 Temp = 305.4355 +PotEng = -3936.7029 E_bond = 1.4642 E_angle = 2.0274 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0452 +E_coul = 26976.0090 E_long = -31663.2487 Press = 57.5246 +Volume = 11077.0291 +---------------- Step 1705000 ----- CPU = 18326.3711 (sec) ---------------- +TotEng = -3307.5420 KinEng = 642.4672 Temp = 297.6995 +PotEng = -3950.0091 E_bond = 2.0526 E_angle = 4.9705 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.8434 +E_coul = 26928.3539 E_long = -31663.2296 Press = 644.4847 +Volume = 10843.6433 +---------------- Step 1710000 ----- CPU = 18378.4800 (sec) ---------------- +TotEng = -3266.8077 KinEng = 667.9708 Temp = 309.5171 +PotEng = -3934.7785 E_bond = 1.6730 E_angle = 4.5532 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.7790 +E_coul = 26938.9490 E_long = -31662.7327 Press = 988.2583 +Volume = 10938.9740 +---------------- Step 1715000 ----- CPU = 18432.1698 (sec) ---------------- +TotEng = -3358.1590 KinEng = 627.4566 Temp = 290.7440 +PotEng = -3985.6155 E_bond = 1.7912 E_angle = 2.0000 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.5083 +E_coul = 26916.8869 E_long = -31663.8018 Press = -150.1011 +Volume = 11076.7667 +---------------- Step 1720000 ----- CPU = 18485.0732 (sec) ---------------- +TotEng = -3247.7920 KinEng = 636.1546 Temp = 294.7744 +PotEng = -3883.9466 E_bond = 0.8257 E_angle = 3.7628 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.1865 +E_coul = 27076.0780 E_long = -31661.7996 Press = -314.9070 +Volume = 10818.0274 +---------------- Step 1725000 ----- CPU = 18540.8352 (sec) ---------------- +TotEng = -3258.3019 KinEng = 651.7383 Temp = 301.9954 +PotEng = -3910.0402 E_bond = 0.8936 E_angle = 4.7888 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0479 +E_coul = 26989.6816 E_long = -31664.4521 Press = 276.9756 +Volume = 11148.6571 +---------------- Step 1730000 ----- CPU = 18594.0788 (sec) ---------------- +TotEng = -3339.7281 KinEng = 664.2647 Temp = 307.7998 +PotEng = -4003.9928 E_bond = 0.2385 E_angle = 1.5724 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.4309 +E_coul = 26936.3752 E_long = -31663.6098 Press = -1432.4207 +Volume = 11286.0652 +---------------- Step 1735000 ----- CPU = 18642.1108 (sec) ---------------- +TotEng = -3274.2206 KinEng = 640.8496 Temp = 296.9499 +PotEng = -3915.0701 E_bond = 0.8082 E_angle = 3.2068 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.2451 +E_coul = 26991.8409 E_long = -31665.1712 Press = 198.7401 +Volume = 10982.0429 +---------------- Step 1740000 ----- CPU = 18697.4889 (sec) ---------------- +TotEng = -3331.7232 KinEng = 622.7018 Temp = 288.5408 +PotEng = -3954.4249 E_bond = 0.3747 E_angle = 2.1465 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.6533 +E_coul = 26947.9213 E_long = -31661.5206 Press = -93.4941 +Volume = 10957.2960 +---------------- Step 1745000 ----- CPU = 18753.2244 (sec) ---------------- +TotEng = -3336.1574 KinEng = 671.8283 Temp = 311.3045 +PotEng = -4007.9858 E_bond = 0.9288 E_angle = 2.5118 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.2903 +E_coul = 26867.0439 E_long = -31667.7605 Press = 803.8872 +Volume = 10748.3336 +---------------- Step 1750000 ----- CPU = 18809.9417 (sec) ---------------- +TotEng = -3317.2650 KinEng = 635.3450 Temp = 294.3993 +PotEng = -3952.6100 E_bond = 0.1355 E_angle = 4.1939 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.5416 +E_coul = 26955.4265 E_long = -31663.9074 Press = 31.9096 +Volume = 11004.7944 +---------------- Step 1755000 ----- CPU = 18866.2806 (sec) ---------------- +TotEng = -3317.1888 KinEng = 633.7715 Temp = 293.6702 +PotEng = -3950.9603 E_bond = 1.0832 E_angle = 3.0166 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.2007 +E_coul = 26997.7788 E_long = -31666.0397 Press = -1006.8247 +Volume = 11012.8662 +---------------- Step 1760000 ----- CPU = 18921.7206 (sec) ---------------- +TotEng = -3366.1988 KinEng = 644.0693 Temp = 298.4419 +PotEng = -4010.2681 E_bond = 1.0172 E_angle = 4.9818 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.9737 +E_coul = 26879.3461 E_long = -31661.5869 Press = -130.1822 +Volume = 10911.0315 +---------------- Step 1765000 ----- CPU = 18977.1279 (sec) ---------------- +TotEng = -3381.1667 KinEng = 628.8473 Temp = 291.3884 +PotEng = -4010.0140 E_bond = 1.4546 E_angle = 1.9153 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1327 +E_coul = 26896.4458 E_long = -31665.9623 Press = -412.7580 +Volume = 10909.5183 +---------------- Step 1770000 ----- CPU = 19034.6202 (sec) ---------------- +TotEng = -3375.7017 KinEng = 598.1114 Temp = 277.1464 +PotEng = -3973.8131 E_bond = 1.5070 E_angle = 2.2778 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5833 +E_coul = 26913.3820 E_long = -31665.5632 Press = 310.6086 +Volume = 10854.8593 +---------------- Step 1775000 ----- CPU = 19091.4896 (sec) ---------------- +TotEng = -3317.7968 KinEng = 657.7611 Temp = 304.7862 +PotEng = -3975.5579 E_bond = 0.2594 E_angle = 2.8698 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.0395 +E_coul = 26976.7176 E_long = -31665.4442 Press = -829.2568 +Volume = 10970.4027 +---------------- Step 1780000 ----- CPU = 19147.2586 (sec) ---------------- +TotEng = -3299.9412 KinEng = 668.6730 Temp = 309.8425 +PotEng = -3968.6143 E_bond = 1.9034 E_angle = 2.9472 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3569 +E_coul = 26963.5719 E_long = -31664.3936 Press = -95.6780 +Volume = 10786.0129 +---------------- Step 1785000 ----- CPU = 19201.6829 (sec) ---------------- +TotEng = -3356.1235 KinEng = 608.0803 Temp = 281.7657 +PotEng = -3964.2038 E_bond = 1.6199 E_angle = 2.6177 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7674 +E_coul = 26930.7821 E_long = -31666.9909 Press = 633.3085 +Volume = 10813.3087 +---------------- Step 1790000 ----- CPU = 19256.4894 (sec) ---------------- +TotEng = -3325.1725 KinEng = 641.3761 Temp = 297.1939 +PotEng = -3966.5486 E_bond = 0.3661 E_angle = 1.7040 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9999 +E_coul = 26949.1124 E_long = -31660.7309 Press = 25.9161 +Volume = 10675.3364 +---------------- Step 1795000 ----- CPU = 19311.8342 (sec) ---------------- +TotEng = -3345.7824 KinEng = 635.2117 Temp = 294.3375 +PotEng = -3980.9942 E_bond = 0.8066 E_angle = 1.8357 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.5413 +E_coul = 26917.7261 E_long = -31666.9038 Press = 505.6751 +Volume = 10734.3636 adapt lambda = 0.1 q1 = -0.024 q2 = 0.006 ----------------- Step 1800000 ----- CPU = 9790.8026 (sec) ---------------- -TotEng = -3347.0349 KinEng = 651.6845 Temp = 301.9705 -PotEng = -3998.7194 E_bond = 0.6503 E_angle = 0.8473 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9263 -E_coul = 26912.4400 E_long = -31696.5833 Press = 709.3748 -Volume = 10839.0112 ----------------- Step 1805000 ----- CPU = 9816.7793 (sec) ---------------- -TotEng = -3309.6117 KinEng = 653.5042 Temp = 302.8137 -PotEng = -3963.1159 E_bond = 0.8035 E_angle = 0.4594 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.4541 -E_coul = 26932.9873 E_long = -31692.8202 Press = 1475.1309 -Volume = 10657.5715 ----------------- Step 1810000 ----- CPU = 9842.7107 (sec) ---------------- -TotEng = -3270.4005 KinEng = 643.6039 Temp = 298.2262 -PotEng = -3914.0045 E_bond = 0.9671 E_angle = 0.5689 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5501 -E_coul = 27002.8067 E_long = -31692.8973 Press = 764.1031 -Volume = 11026.0848 ----------------- Step 1815000 ----- CPU = 9868.0941 (sec) ---------------- -TotEng = -3305.2940 KinEng = 638.0770 Temp = 295.6652 -PotEng = -3943.3710 E_bond = 0.6644 E_angle = 0.5884 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0541 -E_coul = 27018.2812 E_long = -31695.9591 Press = -152.1781 -Volume = 10968.6913 ----------------- Step 1820000 ----- CPU = 9894.0101 (sec) ---------------- -TotEng = -3311.2948 KinEng = 640.7117 Temp = 296.8861 -PotEng = -3952.0065 E_bond = 0.5235 E_angle = 0.4325 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 846.7684 -E_coul = 26891.6744 E_long = -31691.4053 Press = 1916.1600 -Volume = 10977.9854 ----------------- Step 1825000 ----- CPU = 9922.0284 (sec) ---------------- -TotEng = -3301.4206 KinEng = 639.4269 Temp = 296.2907 -PotEng = -3940.8475 E_bond = 1.1526 E_angle = 0.7109 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1189 -E_coul = 26992.4288 E_long = -31695.2586 Press = 305.0582 -Volume = 10873.4640 ----------------- Step 1830000 ----- CPU = 9950.5425 (sec) ---------------- -TotEng = -3276.5336 KinEng = 680.1718 Temp = 315.1706 -PotEng = -3956.7054 E_bond = 1.7491 E_angle = 0.7564 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.5473 -E_coul = 26977.4424 E_long = -31695.2007 Press = 254.7271 -Volume = 10937.9890 ----------------- Step 1835000 ----- CPU = 9979.0008 (sec) ---------------- -TotEng = -3382.9922 KinEng = 610.1130 Temp = 282.7076 -PotEng = -3993.1053 E_bond = 1.3903 E_angle = 0.6157 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3590 -E_coul = 26917.0639 E_long = -31694.5341 Press = 377.3641 -Volume = 10908.6038 ----------------- Step 1840000 ----- CPU = 10006.8487 (sec) ---------------- -TotEng = -3331.4987 KinEng = 630.0168 Temp = 291.9303 -PotEng = -3961.5155 E_bond = 1.2377 E_angle = 0.4966 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.6065 -E_coul = 27046.0740 E_long = -31696.9303 Press = -945.1097 -Volume = 10856.6786 ----------------- Step 1845000 ----- CPU = 10034.6905 (sec) ---------------- -TotEng = -3313.0010 KinEng = 629.7812 Temp = 291.8212 -PotEng = -3942.7821 E_bond = 1.0912 E_angle = 1.1634 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9050 -E_coul = 27000.0891 E_long = -31697.0309 Press = 122.6129 -Volume = 11073.6072 ----------------- Step 1850000 ----- CPU = 10062.5654 (sec) ---------------- -TotEng = -3289.7438 KinEng = 651.1429 Temp = 301.7196 -PotEng = -3940.8868 E_bond = 1.3044 E_angle = 0.3068 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.4581 -E_coul = 27031.8286 E_long = -31697.7847 Press = -190.3337 -Volume = 10869.5661 ----------------- Step 1855000 ----- CPU = 10090.2962 (sec) ---------------- -TotEng = -3287.9622 KinEng = 637.2101 Temp = 295.2635 -PotEng = -3925.1723 E_bond = 1.4071 E_angle = 0.7430 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.4194 -E_coul = 26975.9623 E_long = -31697.7041 Press = 1449.4967 -Volume = 10839.2812 ----------------- Step 1860000 ----- CPU = 10118.1461 (sec) ---------------- -TotEng = -3330.3482 KinEng = 656.6235 Temp = 304.2591 -PotEng = -3986.9716 E_bond = 1.9704 E_angle = 0.6207 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.0532 -E_coul = 26939.3300 E_long = -31692.9460 Press = 257.5119 -Volume = 10929.9502 ----------------- Step 1865000 ----- CPU = 10145.7839 (sec) ---------------- -TotEng = -3358.0468 KinEng = 639.8720 Temp = 296.4970 -PotEng = -3997.9188 E_bond = 1.7859 E_angle = 0.7235 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.4079 -E_coul = 26906.9449 E_long = -31696.7809 Press = 606.8042 -Volume = 10891.0017 ----------------- Step 1870000 ----- CPU = 10173.5269 (sec) ---------------- -TotEng = -3307.0336 KinEng = 639.8066 Temp = 296.4666 -PotEng = -3946.8402 E_bond = 1.5260 E_angle = 0.6484 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.2406 -E_coul = 26961.4956 E_long = -31693.7507 Press = 958.7679 -Volume = 10767.6475 ----------------- Step 1875000 ----- CPU = 10201.8272 (sec) ---------------- -TotEng = -3262.6682 KinEng = 633.0086 Temp = 293.3167 -PotEng = -3895.6767 E_bond = 2.3357 E_angle = 0.8416 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.7952 -E_coul = 27068.0017 E_long = -31692.6510 Press = 99.6303 -Volume = 11027.6060 ----------------- Step 1880000 ----- CPU = 10229.5132 (sec) ---------------- -TotEng = -3334.6543 KinEng = 630.2332 Temp = 292.0306 -PotEng = -3964.8874 E_bond = 1.6438 E_angle = 0.6889 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.2938 -E_coul = 27027.7180 E_long = -31695.2319 Press = -878.2856 -Volume = 10808.0121 ----------------- Step 1885000 ----- CPU = 10257.7794 (sec) ---------------- -TotEng = -3298.6546 KinEng = 640.3712 Temp = 296.7283 -PotEng = -3939.0258 E_bond = 1.3871 E_angle = 0.5255 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.2561 -E_coul = 26999.8288 E_long = -31694.0233 Press = 228.1861 -Volume = 11064.2807 ----------------- Step 1890000 ----- CPU = 10285.3163 (sec) ---------------- -TotEng = -3333.8996 KinEng = 641.3522 Temp = 297.1828 -PotEng = -3975.2518 E_bond = 0.5412 E_angle = 1.4360 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4028 -E_coul = 26963.3622 E_long = -31695.9940 Press = -10.8904 -Volume = 10868.6574 ----------------- Step 1895000 ----- CPU = 10312.4909 (sec) ---------------- -TotEng = -3284.5734 KinEng = 634.4834 Temp = 294.0000 -PotEng = -3919.0567 E_bond = 1.8230 E_angle = 1.3661 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.4416 -E_coul = 27056.8328 E_long = -31693.5202 Press = -189.8063 -Volume = 10836.1757 +---------------- Step 1800000 ----- CPU = 19367.9631 (sec) ---------------- +TotEng = -3306.0640 KinEng = 647.5910 Temp = 300.0737 +PotEng = -3953.6550 E_bond = 0.3161 E_angle = 0.5921 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.4484 +E_coul = 26963.2377 E_long = -31663.2492 Press = -543.3128 +Volume = 11249.4872 +---------------- Step 1805000 ----- CPU = 19418.5973 (sec) ---------------- +TotEng = -3379.5686 KinEng = 642.3619 Temp = 297.6507 +PotEng = -4021.9305 E_bond = 0.3774 E_angle = 3.6428 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 817.2374 +E_coul = 26823.9208 E_long = -31667.1090 Press = 845.6310 +Volume = 10868.0649 +---------------- Step 1810000 ----- CPU = 19470.5115 (sec) ---------------- +TotEng = -3375.5355 KinEng = 661.3615 Temp = 306.4545 +PotEng = -4036.8970 E_bond = 0.4001 E_angle = 2.6194 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.3208 +E_coul = 26808.0705 E_long = -31663.3078 Press = 1197.8668 +Volume = 10714.4454 +---------------- Step 1815000 ----- CPU = 19522.1981 (sec) ---------------- +TotEng = -3289.9615 KinEng = 624.9948 Temp = 289.6033 +PotEng = -3914.9563 E_bond = 1.1846 E_angle = 2.9408 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5218 +E_coul = 27000.9648 E_long = -31664.5683 Press = -29.1940 +Volume = 11003.0792 +---------------- Step 1820000 ----- CPU = 19572.3529 (sec) ---------------- +TotEng = -3296.9942 KinEng = 649.4757 Temp = 300.9470 +PotEng = -3946.4699 E_bond = 0.5780 E_angle = 1.9238 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7797 +E_coul = 26953.5790 E_long = -31663.3304 Press = 542.7022 +Volume = 10913.1981 +---------------- Step 1825000 ----- CPU = 19628.2913 (sec) ---------------- +TotEng = -3299.0200 KinEng = 639.1004 Temp = 296.1394 +PotEng = -3938.1205 E_bond = 1.0838 E_angle = 3.9874 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5791 +E_coul = 26948.2272 E_long = -31663.9979 Press = 379.8963 +Volume = 11031.4476 +---------------- Step 1830000 ----- CPU = 19684.3087 (sec) ---------------- +TotEng = -3228.6574 KinEng = 649.2485 Temp = 300.8417 +PotEng = -3877.9059 E_bond = 0.5107 E_angle = 4.5122 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6647 +E_coul = 27057.7189 E_long = -31665.3124 Press = 264.8675 +Volume = 10931.5607 +---------------- Step 1835000 ----- CPU = 19740.4983 (sec) ---------------- +TotEng = -3248.4805 KinEng = 666.8662 Temp = 309.0052 +PotEng = -3915.3467 E_bond = 1.8159 E_angle = 1.4881 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.5027 +E_coul = 27016.8834 E_long = -31664.0368 Press = -339.7849 +Volume = 11163.0547 +---------------- Step 1840000 ----- CPU = 19794.4049 (sec) ---------------- +TotEng = -3217.3798 KinEng = 658.8960 Temp = 305.3121 +PotEng = -3876.2758 E_bond = 1.3104 E_angle = 3.9732 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.5679 +E_coul = 27061.0144 E_long = -31662.1416 Press = 161.3510 +Volume = 10876.8239 +---------------- Step 1845000 ----- CPU = 19850.3772 (sec) ---------------- +TotEng = -3303.4333 KinEng = 653.8165 Temp = 302.9584 +PotEng = -3957.2498 E_bond = 0.4361 E_angle = 3.7826 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.8849 +E_coul = 26983.3556 E_long = -31664.7089 Press = -151.3585 +Volume = 10836.9030 +---------------- Step 1850000 ----- CPU = 19903.6545 (sec) ---------------- +TotEng = -3320.8708 KinEng = 649.1417 Temp = 300.7922 +PotEng = -3970.0125 E_bond = 0.3916 E_angle = 4.0102 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8166 +E_coul = 26934.5095 E_long = -31662.7403 Press = -261.2857 +Volume = 11197.0008 +---------------- Step 1855000 ----- CPU = 19959.6812 (sec) ---------------- +TotEng = -3316.5180 KinEng = 658.6286 Temp = 305.1882 +PotEng = -3975.1466 E_bond = 1.3811 E_angle = 4.1312 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6905 +E_coul = 26928.4278 E_long = -31664.7773 Press = 457.7984 +Volume = 10739.1705 +---------------- Step 1860000 ----- CPU = 20016.0693 (sec) ---------------- +TotEng = -3328.4550 KinEng = 628.9934 Temp = 291.4561 +PotEng = -3957.4484 E_bond = 1.3900 E_angle = 0.3459 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.5963 +E_coul = 26981.8034 E_long = -31661.5840 Press = -462.5291 +Volume = 10905.0638 +---------------- Step 1865000 ----- CPU = 20071.4524 (sec) ---------------- +TotEng = -3305.4749 KinEng = 649.4227 Temp = 300.9224 +PotEng = -3954.8976 E_bond = 0.8755 E_angle = 3.8434 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1944 +E_coul = 26953.6980 E_long = -31665.5090 Press = 312.4622 +Volume = 10868.5436 +---------------- Step 1870000 ----- CPU = 20121.7689 (sec) ---------------- +TotEng = -3223.0816 KinEng = 640.3838 Temp = 296.7341 +PotEng = -3863.4655 E_bond = 0.7833 E_angle = 2.9198 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 666.9942 +E_coul = 27129.1471 E_long = -31663.3099 Press = -1012.4376 +Volume = 11020.1071 +---------------- Step 1875000 ----- CPU = 20176.6991 (sec) ---------------- +TotEng = -3258.3752 KinEng = 666.1463 Temp = 308.6717 +PotEng = -3924.5216 E_bond = 1.0534 E_angle = 5.0131 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3630 +E_coul = 27011.3262 E_long = -31659.2773 Press = -669.7139 +Volume = 11064.4089 +---------------- Step 1880000 ----- CPU = 20232.7508 (sec) ---------------- +TotEng = -3321.3635 KinEng = 645.6168 Temp = 299.1589 +PotEng = -3966.9803 E_bond = 1.4878 E_angle = 3.7574 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.4190 +E_coul = 26946.8675 E_long = -31665.5120 Press = -2.9620 +Volume = 11000.5658 +---------------- Step 1885000 ----- CPU = 20290.1364 (sec) ---------------- +TotEng = -3287.2327 KinEng = 640.6946 Temp = 296.8781 +PotEng = -3927.9272 E_bond = 1.1125 E_angle = 4.3211 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 826.4972 +E_coul = 26904.4578 E_long = -31664.3159 Press = 1444.3865 +Volume = 10950.5403 +---------------- Step 1890000 ----- CPU = 20346.8542 (sec) ---------------- +TotEng = -3379.1208 KinEng = 648.4104 Temp = 300.4534 +PotEng = -4027.5312 E_bond = 0.6097 E_angle = 2.8556 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.4050 +E_coul = 26945.6053 E_long = -31666.0067 Press = -1262.0361 +Volume = 10593.2926 +---------------- Step 1895000 ----- CPU = 20395.1658 (sec) ---------------- +TotEng = -3333.3206 KinEng = 655.4596 Temp = 303.7198 +PotEng = -3988.7803 E_bond = 0.5395 E_angle = 4.4535 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1324 +E_coul = 26926.7066 E_long = -31664.6122 Press = -250.3400 +Volume = 10779.0175 adapt lambda = 0.05 q1 = -0.012 q2 = 0.003 ----------------- Step 1900000 ----- CPU = 10339.9085 (sec) ---------------- -TotEng = -3340.7722 KinEng = 612.1878 Temp = 283.6690 -PotEng = -3952.9600 E_bond = 1.1021 E_angle = 1.1174 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.5048 -E_coul = 27032.7959 E_long = -31692.4803 Press = -742.0718 -Volume = 10965.7934 ----------------- Step 1905000 ----- CPU = 10365.7756 (sec) ---------------- -TotEng = -3257.4569 KinEng = 670.4707 Temp = 310.6754 -PotEng = -3927.9276 E_bond = 1.8840 E_angle = 1.2782 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7174 -E_coul = 27002.3144 E_long = -31694.1216 Press = 552.4639 -Volume = 10944.5452 ----------------- Step 1910000 ----- CPU = 10391.6789 (sec) ---------------- -TotEng = -3348.9003 KinEng = 641.9619 Temp = 297.4654 -PotEng = -3990.8623 E_bond = 0.1772 E_angle = 0.5546 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.7291 -E_coul = 26898.9116 E_long = -31696.2348 Press = 1329.2372 -Volume = 10740.9392 ----------------- Step 1915000 ----- CPU = 10417.8228 (sec) ---------------- -TotEng = -3262.5910 KinEng = 678.8519 Temp = 314.5590 -PotEng = -3941.4429 E_bond = 1.7010 E_angle = 0.7428 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4975 -E_coul = 26990.9750 E_long = -31694.3592 Press = 936.8117 -Volume = 10689.1874 ----------------- Step 1920000 ----- CPU = 10443.8458 (sec) ---------------- -TotEng = -3317.0347 KinEng = 640.8856 Temp = 296.9666 -PotEng = -3957.9203 E_bond = 0.5548 E_angle = 1.1697 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.2388 -E_coul = 27061.8901 E_long = -31691.7736 Press = -1506.4688 -Volume = 11053.9327 ----------------- Step 1925000 ----- CPU = 10471.2334 (sec) ---------------- -TotEng = -3288.4613 KinEng = 616.8887 Temp = 285.8472 -PotEng = -3905.3500 E_bond = 1.2432 E_angle = 0.7815 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.7944 -E_coul = 27098.5591 E_long = -31694.7282 Press = -696.2575 -Volume = 10864.1484 ----------------- Step 1930000 ----- CPU = 10498.9084 (sec) ---------------- -TotEng = -3229.4423 KinEng = 637.0457 Temp = 295.1874 -PotEng = -3866.4880 E_bond = 1.2426 E_angle = 1.0901 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0961 -E_coul = 27090.0398 E_long = -31691.9568 Press = 349.0067 -Volume = 11064.1277 ----------------- Step 1935000 ----- CPU = 10526.6916 (sec) ---------------- -TotEng = -3315.6909 KinEng = 616.5505 Temp = 285.6905 -PotEng = -3932.2414 E_bond = 0.2956 E_angle = 0.9786 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.8529 -E_coul = 27054.0130 E_long = -31695.3816 Press = -613.4715 -Volume = 11073.8001 ----------------- Step 1940000 ----- CPU = 10555.4330 (sec) ---------------- -TotEng = -3261.0461 KinEng = 637.8521 Temp = 295.5610 -PotEng = -3898.8982 E_bond = 1.0795 E_angle = 1.4805 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.4983 -E_coul = 27091.2752 E_long = -31692.2317 Press = -400.8613 -Volume = 11038.6609 ----------------- Step 1945000 ----- CPU = 10583.2109 (sec) ---------------- -TotEng = -3265.6697 KinEng = 658.2277 Temp = 305.0024 -PotEng = -3923.8975 E_bond = 0.5368 E_angle = 1.2174 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.2241 -E_coul = 27028.3227 E_long = -31689.1984 Press = 363.0319 -Volume = 10793.1396 ----------------- Step 1950000 ----- CPU = 10611.1287 (sec) ---------------- -TotEng = -3303.6923 KinEng = 659.0446 Temp = 305.3810 -PotEng = -3962.7369 E_bond = 1.2993 E_angle = 0.8733 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3106 -E_coul = 27002.6568 E_long = -31694.8769 Press = -118.7128 -Volume = 10727.2248 ----------------- Step 1955000 ----- CPU = 10638.5453 (sec) ---------------- -TotEng = -3310.0862 KinEng = 672.6446 Temp = 311.6828 -PotEng = -3982.7308 E_bond = 1.5408 E_angle = 0.7557 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6525 -E_coul = 26974.5776 E_long = -31694.2573 Press = 83.5884 -Volume = 10769.8472 ----------------- Step 1960000 ----- CPU = 10665.9763 (sec) ---------------- -TotEng = -3340.7314 KinEng = 646.3661 Temp = 299.5061 -PotEng = -3987.0974 E_bond = 0.4475 E_angle = 0.5082 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.1982 -E_coul = 26983.0039 E_long = -31698.2551 Press = -464.9030 -Volume = 10913.3865 ----------------- Step 1965000 ----- CPU = 10693.1937 (sec) ---------------- -TotEng = -3292.4360 KinEng = 635.1730 Temp = 294.3196 -PotEng = -3927.6089 E_bond = 2.3672 E_angle = 0.3545 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.5113 -E_coul = 27006.8838 E_long = -31695.7257 Press = 237.8672 -Volume = 11017.4316 ----------------- Step 1970000 ----- CPU = 10721.4335 (sec) ---------------- -TotEng = -3327.0402 KinEng = 639.7094 Temp = 296.4216 -PotEng = -3966.7497 E_bond = 2.3892 E_angle = 0.9228 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.1526 -E_coul = 27001.7200 E_long = -31694.9343 Press = -853.8948 -Volume = 10903.0780 ----------------- Step 1975000 ----- CPU = 10748.7986 (sec) ---------------- -TotEng = -3306.1302 KinEng = 612.3967 Temp = 283.7658 -PotEng = -3918.5269 E_bond = 0.3173 E_angle = 0.3563 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.3342 -E_coul = 27088.5416 E_long = -31696.0764 Press = -1107.9987 -Volume = 11177.2929 ----------------- Step 1980000 ----- CPU = 10776.4316 (sec) ---------------- -TotEng = -3261.2720 KinEng = 641.0701 Temp = 297.0521 -PotEng = -3902.3421 E_bond = 1.3948 E_angle = 0.7233 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 666.2835 -E_coul = 27123.6189 E_long = -31694.3626 Press = -1241.0354 -Volume = 11193.4349 ----------------- Step 1985000 ----- CPU = 10803.8179 (sec) ---------------- -TotEng = -3315.3221 KinEng = 636.4179 Temp = 294.8964 -PotEng = -3951.7400 E_bond = 1.7347 E_angle = 0.6400 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0718 -E_coul = 26992.0020 E_long = -31697.1885 Press = 156.5247 -Volume = 11046.2312 ----------------- Step 1990000 ----- CPU = 10831.2070 (sec) ---------------- -TotEng = -3339.7769 KinEng = 634.6947 Temp = 294.0979 -PotEng = -3974.4716 E_bond = 0.4911 E_angle = 0.6085 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.3525 -E_coul = 26949.4851 E_long = -31693.4088 Press = 350.3066 -Volume = 10911.5848 ----------------- Step 1995000 ----- CPU = 10859.8571 (sec) ---------------- -TotEng = -3313.8312 KinEng = 621.9261 Temp = 288.1814 -PotEng = -3935.7573 E_bond = 0.5607 E_angle = 0.7331 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.6502 -E_coul = 26961.7293 E_long = -31695.4306 Press = 1233.2052 -Volume = 10833.6584 +---------------- Step 1900000 ----- CPU = 20442.1735 (sec) ---------------- +TotEng = -3342.1276 KinEng = 605.2832 Temp = 280.4696 +PotEng = -3947.4108 E_bond = 1.2204 E_angle = 5.0066 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 822.2691 +E_coul = 26887.8379 E_long = -31663.7449 Press = 1524.3238 +Volume = 10842.7961 +---------------- Step 1905000 ----- CPU = 20487.6569 (sec) ---------------- +TotEng = -3263.8352 KinEng = 659.7057 Temp = 305.6873 +PotEng = -3923.5408 E_bond = 0.4352 E_angle = 4.0497 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2896 +E_coul = 26983.9643 E_long = -31662.2796 Press = 605.4643 +Volume = 10757.6605 +---------------- Step 1910000 ----- CPU = 20534.5276 (sec) ---------------- +TotEng = -3278.4378 KinEng = 652.4514 Temp = 302.3259 +PotEng = -3930.8893 E_bond = 0.6387 E_angle = 5.6283 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.8375 +E_coul = 26969.6103 E_long = -31663.6041 Press = 630.4573 +Volume = 10840.6821 +---------------- Step 1915000 ----- CPU = 20580.5646 (sec) ---------------- +TotEng = -3343.4429 KinEng = 656.9776 Temp = 304.4232 +PotEng = -4000.4206 E_bond = 0.5653 E_angle = 4.7397 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.6075 +E_coul = 26867.8587 E_long = -31664.1918 Press = 206.1717 +Volume = 10921.4460 +---------------- Step 1920000 ----- CPU = 20627.7005 (sec) ---------------- +TotEng = -3325.5846 KinEng = 654.9902 Temp = 303.5023 +PotEng = -3980.5748 E_bond = 2.5867 E_angle = 2.2154 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6387 +E_coul = 26944.6894 E_long = -31659.7050 Press = -935.2154 +Volume = 10962.6179 +---------------- Step 1925000 ----- CPU = 20679.2824 (sec) ---------------- +TotEng = -3361.2441 KinEng = 610.5524 Temp = 282.9111 +PotEng = -3971.7965 E_bond = 1.6878 E_angle = 1.9786 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3554 +E_coul = 26923.9847 E_long = -31665.8030 Press = 41.6015 +Volume = 11008.1245 +---------------- Step 1930000 ----- CPU = 20734.2436 (sec) ---------------- +TotEng = -3264.4805 KinEng = 649.0246 Temp = 300.7380 +PotEng = -3913.5051 E_bond = 2.0256 E_angle = 4.3985 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7447 +E_coul = 27022.2198 E_long = -31665.8937 Press = 76.4740 +Volume = 10883.8729 +---------------- Step 1935000 ----- CPU = 20789.5700 (sec) ---------------- +TotEng = -3335.1813 KinEng = 626.1095 Temp = 290.1198 +PotEng = -3961.2908 E_bond = 2.0371 E_angle = 1.5029 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.0927 +E_coul = 26945.3669 E_long = -31665.2903 Press = -213.0496 +Volume = 11009.2569 +---------------- Step 1940000 ----- CPU = 20845.5176 (sec) ---------------- +TotEng = -3364.2681 KinEng = 604.9479 Temp = 280.3142 +PotEng = -3969.2160 E_bond = 0.6206 E_angle = 4.4551 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.4234 +E_coul = 26912.9664 E_long = -31664.6816 Press = 356.2305 +Volume = 10945.4759 +---------------- Step 1945000 ----- CPU = 20900.1256 (sec) ---------------- +TotEng = -3263.3773 KinEng = 677.7307 Temp = 314.0395 +PotEng = -3941.1080 E_bond = 0.8449 E_angle = 3.6282 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.8720 +E_coul = 27033.2333 E_long = -31665.6864 Press = -724.8834 +Volume = 10955.2074 +---------------- Step 1950000 ----- CPU = 20957.1828 (sec) ---------------- +TotEng = -3310.7685 KinEng = 641.2021 Temp = 297.1133 +PotEng = -3951.9706 E_bond = 1.4312 E_angle = 0.8353 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9138 +E_coul = 27008.4309 E_long = -31662.5817 Press = -1124.8593 +Volume = 11007.5408 +---------------- Step 1955000 ----- CPU = 21012.6710 (sec) ---------------- +TotEng = -3322.0777 KinEng = 668.3289 Temp = 309.6830 +PotEng = -3990.4066 E_bond = 0.7167 E_angle = 4.7117 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.5990 +E_coul = 26876.9239 E_long = -31663.3579 Press = 612.5248 +Volume = 10967.9098 +---------------- Step 1960000 ----- CPU = 21068.0071 (sec) ---------------- +TotEng = -3309.2113 KinEng = 656.1540 Temp = 304.0416 +PotEng = -3965.3653 E_bond = 1.0790 E_angle = 1.1433 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.6968 +E_coul = 26924.3268 E_long = -31663.6113 Press = 172.1668 +Volume = 11090.8842 +---------------- Step 1965000 ----- CPU = 21124.2218 (sec) ---------------- +TotEng = -3286.0807 KinEng = 681.2442 Temp = 315.6676 +PotEng = -3967.3250 E_bond = 1.1179 E_angle = 2.3449 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7612 +E_coul = 26926.5623 E_long = -31665.1112 Press = 860.9468 +Volume = 10542.8407 +---------------- Step 1970000 ----- CPU = 21179.8181 (sec) ---------------- +TotEng = -3201.5711 KinEng = 674.6630 Temp = 312.6180 +PotEng = -3876.2341 E_bond = 0.3835 E_angle = 3.7961 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4928 +E_coul = 27053.3884 E_long = -31660.2949 Press = -34.4229 +Volume = 11028.3727 +---------------- Step 1975000 ----- CPU = 21234.1850 (sec) ---------------- +TotEng = -3341.2522 KinEng = 620.8443 Temp = 287.6801 +PotEng = -3962.0965 E_bond = 0.4086 E_angle = 3.3545 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6069 +E_coul = 26981.5227 E_long = -31661.9892 Press = -786.5663 +Volume = 10967.9502 +---------------- Step 1980000 ----- CPU = 21288.5632 (sec) ---------------- +TotEng = -3356.9101 KinEng = 653.1698 Temp = 302.6588 +PotEng = -4010.0799 E_bond = 2.7772 E_angle = 1.4362 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.8995 +E_coul = 26884.4380 E_long = -31667.6308 Press = -416.6091 +Volume = 11050.0587 +---------------- Step 1985000 ----- CPU = 21338.2313 (sec) ---------------- +TotEng = -3357.1642 KinEng = 647.9748 Temp = 300.2515 +PotEng = -4005.1389 E_bond = 1.4281 E_angle = 3.3403 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7547 +E_coul = 26893.4688 E_long = -31665.1309 Press = 186.5038 +Volume = 10707.2452 +---------------- Step 1990000 ----- CPU = 21388.8295 (sec) ---------------- +TotEng = -3380.8066 KinEng = 627.8377 Temp = 290.9206 +PotEng = -4008.6443 E_bond = 0.7221 E_angle = 3.1707 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.9034 +E_coul = 26919.1039 E_long = -31665.5444 Press = -1068.4474 +Volume = 11026.7485 +---------------- Step 1995000 ----- CPU = 21441.6154 (sec) ---------------- +TotEng = -3329.7316 KinEng = 637.6888 Temp = 295.4853 +PotEng = -3967.4204 E_bond = 1.1799 E_angle = 2.0628 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.8259 +E_coul = 26970.1476 E_long = -31664.6365 Press = -224.8194 +Volume = 10812.1309 adapt lambda = 0 q1 = -0 q2 = 0 ----------------- Step 2000000 ----- CPU = 10887.3184 (sec) ---------------- -TotEng = -3295.6022 KinEng = 661.1299 Temp = 306.3472 -PotEng = -3956.7321 E_bond = 1.2693 E_angle = 0.8105 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.8149 -E_coul = 26984.9878 E_long = -31693.6146 Press = 627.0608 -Volume = 10755.0226 -Loop time of 10887.3 on 12 procs (12 MPI x 1 OpenMP) for 2000000 steps with 1085 atoms +---------------- Step 2000000 ----- CPU = 21496.8871 (sec) ---------------- +TotEng = -3336.7667 KinEng = 618.0878 Temp = 286.4028 +PotEng = -3954.8545 E_bond = 1.0415 E_angle = 2.3742 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4424 +E_coul = 26935.2999 E_long = -31666.0124 Press = -137.5629 +Volume = 11143.2691 +Loop time of 21496.9 on 8 procs for 2000000 steps with 1085 atoms -Pair time (%) = 7355.59 (67.5611) -Bond time (%) = 1.49825 (0.0137615) -Kspce time (%) = 1771.67 (16.2728) -Neigh time (%) = 139.298 (1.27945) -Comm time (%) = 611.729 (5.61873) -Outpt time (%) = 0.0604326 (0.000555073) -Other time (%) = 1007.46 (9.25356) +Performance: 8.038 ns/day, 2.986 hours/ns, 93.037 timesteps/s +97.8% CPU use with 8 MPI tasks x 1 OpenMP threads -Nlocal: 90.4167 ave 104 max 78 min -Histogram: 1 1 0 2 3 2 0 2 0 1 -Nghost: 3967.25 ave 4032 max 3903 min -Histogram: 2 1 0 3 0 0 1 2 2 1 -Neighs: 35076 ave 40309 max 29087 min -Histogram: 1 0 1 1 5 0 0 1 1 2 +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 14210 | 15784 | 17215 | 781.2 | 73.42 +Bond | 2.2478 | 2.6697 | 3.2134 | 18.0 | 0.01 +Kspace | 2374.7 | 3809.1 | 5381.5 |1592.6 | 17.72 +Neigh | 329.94 | 330.16 | 330.4 | 1.0 | 1.54 +Comm | 544.24 | 563.67 | 646.58 | 133.0 | 2.62 +Output | 0.096739 | 0.098015 | 0.10628 | 1.0 | 0.00 +Modify | 656.66 | 881.84 | 928.94 | 288.4 | 4.10 +Other | | 125.8 | | | 0.59 -Total # of neighbors = 420912 -Ave neighs/atom = 387.937 -Ave special neighs/atom = 2.00922 -Neighbor list builds = 80745 +Nlocal: 135.625 ave 147 max 129 min +Histogram: 2 1 1 1 0 2 0 0 0 1 +Nghost: 4325.00 ave 4397 max 4285 min +Histogram: 2 1 0 2 1 1 0 0 0 1 +Neighs: 1.25000 ave 7 max 0 min +Histogram: 6 0 0 0 1 0 0 0 0 1 + +Total # of neighbors = 10 +Ave neighs/atom = 0.0092165899 +Ave special neighs/atom = 2.0092166 +Neighbor list builds = 80625 Dangerous builds = 0 # write_restart restart.*.lmp write_data data.*.lmp +System init for write_data ... PPPM initialization ... extracting TIP4P info from pair style - G vector (1/distance) = 0.286206 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.2852746 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0142783 - estimated relative force accuracy = 4.29986e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2352 450 + estimated absolute RMS force accuracy = 0.01479583 + estimated relative force accuracy = 4.4557202e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2744 512 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.25 + ghost atom cutoff = 12.25 + binsize = 6.125, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Total wall time: 6:12:48 From 69f5d840df023b31a6e320a7348f0038d725209e Mon Sep 17 00:00:00 2001 From: Mark Chaimovich Date: Tue, 9 Feb 2021 07:29:38 -0500 Subject: [PATCH 017/731] New pair style lj/relres --- doc/src/Commands_pair.rst | 1 + doc/src/pair_lj_relres.rst | 140 + doc/src/pair_style.rst | 1 + examples/relres/Data.22DMH.in.relres | 37075 +++++++++++++++++++++++++ examples/relres/README | 5 + examples/relres/in.22DMH.relres | 31 + examples/relres/log.relres | 121 + examples/relres/potential.relres | 3619 +++ src/pair_lj_relres.cpp | 769 + src/pair_lj_relres.h | 74 + 10 files changed, 41836 insertions(+) create mode 100644 doc/src/pair_lj_relres.rst create mode 100644 examples/relres/Data.22DMH.in.relres create mode 100644 examples/relres/README create mode 100644 examples/relres/in.22DMH.relres create mode 100644 examples/relres/log.relres create mode 100644 examples/relres/potential.relres create mode 100644 src/pair_lj_relres.cpp create mode 100644 src/pair_lj_relres.h diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index f5b1ef9b38..21523f421e 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -163,6 +163,7 @@ OPT. * :doc:`lj/long/dipole/long ` * :doc:`lj/long/tip4p/long (o) ` * :doc:`lj/mdf ` + * :doc:`lj/relres ` * :doc:`lj/sdk (gko) ` * :doc:`lj/sdk/coul/long (go) ` * :doc:`lj/sdk/coul/msm (o) ` diff --git a/doc/src/pair_lj_relres.rst b/doc/src/pair_lj_relres.rst new file mode 100644 index 0000000000..26f643402e --- /dev/null +++ b/doc/src/pair_lj_relres.rst @@ -0,0 +1,140 @@ +.. index:: pair_style lj/relres + +pair_style lj/relres command +============================ + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style lj/relres Rsi Rso Rci Rco + +* Rsi = inner switching distance - boundary up to which LJ potential of fine-grained model is applied (distance units) +* Rso = outer switching distance - boundary beyond which LJ potential of coarse-grained model is applied (distance units) +* Rci = inner cutoff beyond which force smoothing is applied (distance units) +* Rco = outer cutoff for lj/relres interactions (distance units) + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style lj/relres 4.0 5.0 8.0 10.0 + pair_coeff * * 0.5 1.0 0.0 1.0 + pair_coeff 1 1 1.5 1.2 3.0 1.2 3.0 3.5 6.0 7.0 + +Description +""""""""""" + +Style *lj/relres* computes a LJ interaction with RelRes methodology developed by :ref:`Chaimovich at al.` +This methodology applies fine-grained model between near neighbors (up to :math:`r_{si}` boundary) and a simplified coarse-grained model +for far neighbors (beyond :math:`r_{so}` boundary) allowing significant improvement in computational efficiency while preserving correctness +of simulation results. + +.. math:: + + E & = & \left\{\begin{array}{lr} + 4 \epsilon^{FG} \left[ \left(\frac{\sigma^{FG}}{r}\right)^{12} - \left(\frac{\sigma^{FG}}{r}\right)^6 \right]-G_{si}, & r< r_{si} \\ + \sum_{m=0}^{4} C_{sm}\left(r-r_{si}\right)^m-G_{so} , & r_{si}\leq r< r_{so} \\ + 4 \epsilon^{CG} \left[ \left(\frac{\sigma^{CG}}{r}\right)^{12} - \left(\frac{\sigma^{CG}}{r}\right)^6 \right]-G_c, & r_{so}\leq r`. + +.. note:: + + Energy and force resulting from this methodology can be plotted via the + :doc:`pair_write ` command to see the effect. + +In implementation of *lj/relres* style, atoms are grouped in the way that one of the atoms in the group plays the role of a coarse-grained site for the calculation +of interactions beyond :math:`r_{so}` distance while continuing to play the role of a fine-grained site for shorter distances. +This atom must be defined as a different atom type. Other atoms in the group participate in the fine-grained interactions only. + +The following coefficients must be defined for each pair of atom +types via the :doc:`pair_coeff ` command as in the examples +above, or in the data file or restart files read by the +:doc:`read_data ` or :doc:`read_restart ` +commands, or by mixing as will be described below: + +* :math:`\epsilon^{FG}` (energy units) +* :math:`\sigma^{FG}` (distance units) +* :math:`\epsilon^{CG}` (energy units) +* :math:`\sigma^{CG}` (distance units) + +For atom types that are used as fine-grained sites only, :math:`\epsilon^{CG}` must be set to 0 (zero). +For atom types that are used as coarse-grained sites only (if any), :math:`\epsilon^{FG}` must be set to 0 (zero). + +Additional parameters can be defined to specify different :math:`r_{si}`, :math:`r_{so}`, :math:`r_{ci}`, :math:`r_{co}` for a particular set of atom types: + +* :math:`r_{si}` (distance units) +* :math:`r_{so}` (distance units) +* :math:`r_{ci}` (distance units) +* :math:`r_{co}` (distance units) + +These parameters are optional and they are used to override global values defined in the pair_style command. +If this override option is used, all four values must be specified. If not specified, the global values for :math:`r_{si}`, :math:`r_{so}`, :math:`r_{ci}`, and :math:`r_{co}` are used. + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +For atom type pairs I,J with I != J, the :math:`\epsilon^{FG}`, :math:`\sigma^{FG}`, :math:`\epsilon^{CG}`, :math:`\sigma^{CG}`, :math:`r_{si}`, :math:`r_{so}`, :math:`r_{ci}`, and :math:`r_{co}` +parameters for this pair style can be mixed, if not defined explicitly. +All parameters are mixed according to the pair_modify mix option. The +default mix value is *geometric*\ , and it is recommended to use with this *lj/relres* style. +See the "pair_modify" command for details. + +This pair style supports the :doc:`pair_modify ` shift +option for the energy of the pair interaction. It is recommended to set this option to *yes*\ . +Otherwise, the shifting constant :math:`G_{c}` is set to zero. Constants :math:`G_{si}` and :math:`G_{so}` are not impacted by this option. + +The :doc:`pair_modify ` table option is not relevant +for this pair style. + +This pair style does not support the :doc:`pair_modify ` +tail option for adding long-range tail corrections to energy and +pressure, since the energy of the pair interaction is smoothed to 0.0 +at the cutoff. + +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. + +This pair style can only be used via the *pair* keyword of the +:doc:`run_style respa ` command. It does not support the +*inner*\ , *middle*\ , *outer* keywords. + +---------- + +Restrictions +"""""""""""" +none + +Related commands +"""""""""""""""" + +:doc:`pair_coeff ` + +Default +""""""" + +none + +---------- + +.. _Chaimovich1: + +**(Chaimovich at al.)** A.Chaimovich, C. Peter and K. Kremer, J. Chem. Phys. 143, 243107 +(2015). + +.. _Chaimovich2: + +**(Chaimovich)** M.Chaimovich and A. Chaimovich, J. Chem. Theory Comput. 17, 1045-1059 +(2021). + diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst index 524581d2c4..fc66b778a1 100644 --- a/doc/src/pair_style.rst +++ b/doc/src/pair_style.rst @@ -227,6 +227,7 @@ accelerated styles exist. * :doc:`lj/long/dipole/long ` - long-range LJ and long-range point dipoles * :doc:`lj/long/tip4p/long ` - long-range LJ and long-range Coulomb for TIP4P water * :doc:`lj/mdf ` - LJ potential with a taper function +* :doc:`lj/relres ` - LJ using multiscale Relative Resolution (RelRes) methodology :ref:`(Chaimovich) `. * :doc:`lj/sdk ` - LJ for SDK coarse-graining * :doc:`lj/sdk/coul/long ` - LJ for SDK coarse-graining with long-range Coulomb * :doc:`lj/sdk/coul/msm ` - LJ for SDK coarse-graining with long-range Coulomb via MSM diff --git a/examples/relres/Data.22DMH.in.relres b/examples/relres/Data.22DMH.in.relres new file mode 100644 index 0000000000..1767ff729c --- /dev/null +++ b/examples/relres/Data.22DMH.in.relres @@ -0,0 +1,37075 @@ +LAMMPS data file via write_data, version 7 Aug 2019, timestep = 2000000 + +8000 atoms +6 atom types +7000 bonds +1 bond types +9000 angles +1 angle types +5000 dihedrals +2 dihedral types + +3.7421629011908360e-10 6.8257837098808229e-09 xlo xhi +3.7421629011908360e-10 6.8257837098808229e-09 ylo yhi +3.7421629011908360e-10 6.8257837098808229e-09 zlo zhi + +Masses + +1 1.99447e-26 +2 2.32924e-26 +3 2.32924e-26 +4 2.32924e-26 +5 2.49662e-26 +6 2.49662e-26 + +#PairIJ Coeffs # lj/smooth + +#1 1 3.47385e-22 3.8e-10 1.3e-09 1.5e-09 +#1 2 5.33663e-22 3.85214e-10 1.3e-09 1.5e-09 +#1 3 5.33663e-22 3.85214e-10 1.3e-09 1.5e-09 +#1 4 5.33663e-22 3.85214e-10 1.3e-09 1.5e-09 +#1 5 5.91576e-22 3.87918e-10 1.3e-09 1.5e-09 +#1 6 6.49898e-22 3.85214e-10 1.3e-09 1.5e-09 +#2 2 8.19828e-22 3.905e-10 1.3e-09 1.5e-09 +#2 3 8.19828e-22 3.905e-10 1.3e-09 1.5e-09 +#2 4 8.19828e-22 3.905e-10 1.3e-09 1.5e-09 +#2 5 9.08797e-22 3.9324e-10 1.3e-09 1.5e-09 +#2 6 9.98393e-22 3.905e-10 1.3e-09 1.5e-09 +#3 3 8.19828e-22 3.905e-10 1.3e-09 1.5e-09 +#3 4 8.19828e-22 3.905e-10 1.3e-09 1.5e-09 +#3 5 9.08797e-22 3.9324e-10 1.3e-09 1.5e-09 +#3 6 9.98393e-22 3.905e-10 1.3e-09 1.5e-09 +#4 4 8.19828e-22 3.905e-10 1.3e-09 1.5e-09 +#4 5 9.08797e-22 3.9324e-10 1.3e-09 1.5e-09 +#4 6 9.98393e-22 3.905e-10 1.3e-09 1.5e-09 +#5 5 1.00742e-21 3.96e-10 1.3e-09 1.5e-09 +#5 6 1.10674e-21 3.9324e-10 1.3e-09 1.5e-09 +#6 6 1.21585e-21 3.905e-10 1.3e-09 1.5e-09 + +Bond Coeffs # harmonic + +1 180.64 1.526e-10 + +Angle Coeffs # harmonic + +1 4.37705e-19 112.4 + +Dihedral Coeffs # fourier + +1 1 4.6318e-21 3 0 +2 1 1.38954e-20 3 0 + +Atoms # molecular + +3933 492 5 1.0883083618628970e-09 7.7891771967176420e-10 4.3324399999974903e-10 0 1 1 +3932 492 5 1.2361564795837032e-09 6.0278168420536276e-10 5.2513510186192100e-10 0 1 1 +634 80 3 9.1642318989157355e-10 4.9932224432779370e-10 9.3555647083286419e-10 0 -1 1 +633 80 1 1.0303443829230870e-09 5.9665066771523077e-10 9.8534704820157576e-10 0 -1 1 +640 80 4 9.0303177141412456e-10 6.8043241257987450e-09 9.8330999143902476e-10 0 -2 1 +3929 492 1 1.2100391513561860e-09 6.8121412320936846e-10 3.9809937575522687e-10 0 1 1 +3931 492 5 1.1909718350981306e-09 5.8201831904267967e-10 6.7377931029646673e-09 0 1 0 +2741 343 5 6.3416062000635997e-10 6.9146333521512225e-10 4.2964753874928033e-10 0 1 -1 +2740 343 5 8.0045777999569740e-10 5.6099891144923132e-10 5.6416327545098513e-10 0 1 -1 +2737 343 1 6.6697792712155125e-10 6.3794643915672537e-10 5.7170043392446976e-10 0 1 -1 +6684 836 5 6.7386373571544996e-09 6.9814331315348029e-10 1.2467057084464016e-09 0 0 1 +637 80 5 1.0186108525875865e-09 6.5678370072504203e-10 1.1207989604265363e-09 0 -1 1 +7255 907 6 6.5731323466819833e-10 1.0215566513698449e-09 9.4317745922831814e-10 0 0 1 +7254 907 2 5.6743765377355901e-10 1.1359858821046669e-09 9.6395912289197134e-10 0 0 1 +7256 907 4 5.0596506140256422e-10 1.1340908425861076e-09 1.0996458363571242e-09 0 0 1 +635 80 5 1.1723389800005212e-09 5.3156032133287164e-10 9.7410035995599888e-10 0 -1 1 +6683 836 5 4.4816329812352630e-10 5.0804850321668150e-10 1.2155693101394494e-09 1 0 1 +6681 836 1 4.3520828886068777e-10 6.5916822442487793e-10 1.2268951907904081e-09 1 0 1 +6685 836 5 4.7641001211111553e-10 7.0319463693450920e-10 1.0899791084470393e-09 1 0 1 +2738 343 3 5.5258301775724326e-10 5.4964048596330018e-10 6.3072226778158954e-10 0 1 -1 +2744 343 4 4.1617791546329742e-10 6.0852833901392969e-10 6.6119281794706202e-10 0 1 -1 +2739 343 5 6.9844051820545581e-10 7.5004335025438416e-10 6.6182403603499783e-10 0 1 -1 +636 80 5 1.0344633006021647e-09 7.1718355449645847e-10 8.8773450694859982e-10 0 -1 1 +5159 645 6 1.4382547233053560e-09 6.7680984172187030e-09 3.8960415811851540e-10 3 -2 1 +7223 903 6 1.8208216116593310e-09 1.3218713917357321e-09 5.3543776599072728e-10 0 -1 1 +7224 903 4 2.0000103555489274e-09 1.2566201329815075e-09 6.9615286182098977e-10 0 -1 1 +7222 903 2 1.9429576081615514e-09 1.3648520181845588e-09 6.0744554080169600e-10 0 -1 1 +7218 903 3 2.0725453761810601e-09 1.2918402934378844e-09 8.3360256038510234e-10 0 -1 1 +6677 835 5 1.7442229073746089e-09 3.8717560374910751e-10 7.4536323917823862e-10 -1 1 1 +6674 835 3 1.8044923120407336e-09 6.3495352869206064e-10 7.6190274817474499e-10 -1 1 1 +6675 835 5 1.8056325573363578e-09 4.8103459625418917e-10 9.6506470883797302e-10 -1 1 1 +6673 835 1 1.7389253432372770e-09 5.1475832590409504e-10 8.3153744307163964e-10 -1 1 1 +6676 835 5 1.5899978620227346e-09 5.4556248376644327e-10 8.6149545135195833e-10 -1 1 1 +2835 355 5 1.8402827192147104e-09 8.0775178036048045e-10 1.2169427863860470e-09 0 0 0 +6680 835 4 1.7312091685924470e-09 6.8581621617562177e-10 6.3630926418130976e-10 -1 1 1 +6971 872 5 1.2190440609365375e-09 1.4906953003582207e-09 6.7323999127627322e-09 0 0 0 +6976 872 4 1.3455493822917121e-09 1.5607877931908035e-09 5.7346042984558064e-10 0 0 1 +6975 872 6 1.3635720859793839e-09 1.5506795285047431e-09 8.1961826921417661e-10 0 0 1 +4680 585 4 1.5246088109617468e-09 1.2514515357604397e-09 1.1900696868594771e-09 -1 0 -1 +2834 355 3 1.9711060512436344e-09 9.9387642675574501e-10 1.3000209842049384e-09 0 0 0 +4261 533 5 1.8569769956779430e-09 6.7411121555753842e-09 1.3754772026821458e-09 0 1 -1 +4679 585 6 1.5867197123175986e-09 1.0642587562646813e-09 1.0339627677820365e-09 -1 0 -1 +7217 903 1 2.1866521999699121e-09 1.1940441523492391e-09 8.9507628656788980e-10 0 -1 1 +7220 903 5 2.3093487381419152e-09 1.1789690239973380e-09 8.1134297259557872e-10 0 -1 1 +7219 903 5 2.1223359627020460e-09 1.0570505971611302e-09 9.0647638235656959e-10 0 -1 1 +7221 903 5 2.2281155688567717e-09 1.2491256059204162e-09 1.0312064117034417e-09 0 -1 1 +2046 256 2 2.1820176415372053e-09 5.1969621550190845e-10 7.9384163343031029e-10 1 2 1 +2047 256 6 2.2163996900617680e-09 6.5911052147909866e-10 7.4040537927343249e-10 1 2 1 +5409 677 1 2.6285685392487342e-09 5.2181432383355086e-10 8.4288954885420362e-10 0 2 0 +5410 677 3 2.5599116595664321e-09 6.2464048076262071e-10 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/dev/null +++ b/examples/relres/README @@ -0,0 +1,5 @@ +The input script in.22DMH.relres provide example of simulation using Relative Resolution (RelRes) potential. +In this example 2,2-Dimethylhexane is selected as simulated substance to give complete view of the RelRes utilization. + +This script uses data file Data.22DMH.in.relres consisting 8000 molecule of the substance. It also generates RelRes potential for selected atom types. + diff --git a/examples/relres/in.22DMH.relres b/examples/relres/in.22DMH.relres new file mode 100644 index 0000000000..1c0d44433e --- /dev/null +++ b/examples/relres/in.22DMH.relres @@ -0,0 +1,31 @@ +units si +atom_style molecular +boundary p p p +dielectric 1 +special_bonds lj/coul 0.0 0.0 0.5 + +pair_style lj/relres 0.675e-9 .725e-9 1.2e-9 1.4e-9 +bond_style harmonic +angle_style harmonic +dihedral_style fourier +read_data Data.22DMH.in.relres +pair_coeff 6 6 1.21585e-21 0.3905e-9 0 0.3905e-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 +pair_coeff 4 4 0.819828e-21 0.3905e-9 0 0.3905e-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 +pair_coeff 2 2 0.819828e-21 0.3905e-9 8.48872E-21 0.3905E-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 +pair_coeff 5 5 1.00742E-21 0.396E-9 0 0.396E-9 +pair_coeff 3 3 0.819828e-21 0.3905e-9 0 0.3905e-9 +pair_coeff 1 1 0.347385E-21 0.38E-9 20.2372E-21 0.39309E-9 +pair_modify shift yes +neighbor 2.0e-10 bin +neigh_modify every 2 delay 4 check yes + +timestep 1.0e-15 +thermo 100 +thermo_style custom step temp press pe ke etotal epair emol vol +fix 2 all nvt temp 290 290 2.0e-13 + +run 1000 +#write_data Data.22DMH.out.relres pair ij +pair_write 1 1 1201 r 0.2e-9 1.4e-9 potential.relres LJ11 +pair_write 2 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ22 +pair_write 1 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ12 diff --git a/examples/relres/log.relres b/examples/relres/log.relres new file mode 100644 index 0000000000..e723ed0020 --- /dev/null +++ b/examples/relres/log.relres @@ -0,0 +1,121 @@ +LAMMPS (24 Dec 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +units si +atom_style molecular +boundary p p p +dielectric 1 +special_bonds lj/coul 0.0 0.0 0.5 + +pair_style lj/relres 0.675e-9 .725e-9 1.2e-9 1.4e-9 +bond_style harmonic +angle_style harmonic +dihedral_style fourier +read_data Data.22DMH.in.relres +Reading data file ... + orthogonal box = (3.7421629e-10 3.7421629e-10 3.7421629e-10) to (6.8257837e-09 6.8257837e-09 6.8257837e-09) + 1 by 1 by 2 MPI processor grid + reading atoms ... + 8000 atoms + reading velocities ... + 8000 velocities + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 3 = max dihedrals/atom + reading bonds ... + 7000 bonds + reading angles ... + 9000 angles + reading dihedrals ... + 5000 dihedrals +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0.5 + special bond factors coul: 0 0 0.5 + 4 = max # of 1-2 neighbors + 4 = max # of 1-3 neighbors + 5 = max # of 1-4 neighbors + 7 = max # of special neighbors + special bonds CPU = 0.003 seconds + read_data CPU = 0.062 seconds +pair_coeff 6 6 1.21585e-21 0.3905e-9 0 0.3905e-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 +pair_coeff 4 4 0.819828e-21 0.3905e-9 0 0.3905e-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 +pair_coeff 2 2 0.819828e-21 0.3905e-9 8.48872E-21 0.3905E-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 +pair_coeff 5 5 1.00742E-21 0.396E-9 0 0.396E-9 +pair_coeff 3 3 0.819828e-21 0.3905e-9 0 0.3905e-9 +pair_coeff 1 1 0.347385E-21 0.38E-9 20.2372E-21 0.39309E-9 +pair_modify shift yes +neighbor 2.0e-10 bin +neigh_modify every 2 delay 4 check yes + +timestep 1.0e-15 +thermo 100 +thermo_style custom step temp press pe ke etotal epair emol vol +fix 2 all nvt temp 290 290 2.0e-13 + +run 1000 +Neighbor list info ... + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.6e-09 + ghost atom cutoff = 1.6e-09 + binsize = 8e-10, bins = 9 9 9 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/relres, 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) = 19.53 | 19.53 | 19.53 Mbytes +Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume + 0 286.85659 -21390710 2.6345656e-17 4.7519899e-17 7.3865555e-17 -3.3260066e-17 5.9605722e-17 2.685318e-25 + 100 292.25165 10716172 2.5245584e-17 4.841363e-17 7.3659214e-17 -3.2561964e-17 5.7807548e-17 2.685318e-25 + 200 291.6011 48774461 2.4897987e-17 4.8305863e-17 7.320385e-17 -3.3268705e-17 5.8166692e-17 2.685318e-25 + 300 291.50656 37655969 2.4389062e-17 4.8290201e-17 7.2679262e-17 -3.3428236e-17 5.7817297e-17 2.685318e-25 + 400 287.23427 25920755 2.4747225e-17 4.7582464e-17 7.2329689e-17 -3.3065908e-17 5.7813133e-17 2.685318e-25 + 500 288.56911 -9297451 2.4379025e-17 4.7803591e-17 7.2182615e-17 -3.3515426e-17 5.7894451e-17 2.685318e-25 + 600 291.82949 20083719 2.3686904e-17 4.8343696e-17 7.2030599e-17 -3.3468666e-17 5.7155569e-17 2.685318e-25 + 700 290.64445 60535932 2.3704156e-17 4.8147386e-17 7.1851542e-17 -3.3299994e-17 5.700415e-17 2.685318e-25 + 800 293.01243 38119194 2.3163674e-17 4.8539659e-17 7.1703333e-17 -3.3641284e-17 5.6804958e-17 2.685318e-25 + 900 289.1191 32514067 2.3608264e-17 4.7894701e-17 7.1502965e-17 -3.3787865e-17 5.7396129e-17 2.685318e-25 + 1000 292.45834 -714652.68 2.2885394e-17 4.8447871e-17 7.1333265e-17 -3.3864138e-17 5.6749532e-17 2.685318e-25 +Loop time of 7.07676 on 2 procs for 1000 steps with 8000 atoms + +99.7% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.1275 | 5.1852 | 5.243 | 2.5 | 73.27 +Bond | 1.0056 | 1.0072 | 1.0087 | 0.2 | 14.23 +Neigh | 0.38261 | 0.38263 | 0.38266 | 0.0 | 5.41 +Comm | 0.25513 | 0.31266 | 0.37018 | 10.3 | 4.42 +Output | 0.00042391 | 0.00044036 | 0.00045681 | 0.0 | 0.01 +Modify | 0.14501 | 0.14643 | 0.14785 | 0.4 | 2.07 +Other | | 0.04219 | | | 0.60 + +Nlocal: 4000.00 ave 4000 max 4000 min +Histogram: 2 0 0 0 0 0 0 0 0 0 +Nghost: 13887.5 ave 13896 max 13879 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 217142.0 ave 217471 max 216812 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 434283 +Ave neighs/atom = 54.285375 +Ave special neighs/atom = 5.2500000 +Neighbor list builds = 13 +Dangerous builds = 0 +#write_data Data.22DMH.out.relres pair ij +pair_write 1 1 1201 r 0.2e-9 1.4e-9 potential.relres LJ11 +Creating table file potential.relres with DATE: 2021-02-05 +pair_write 2 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ22 +Appending to table file potential.relres with DATE: 2021-02-05 +pair_write 1 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ12 +Appending to table file potential.relres with DATE: 2021-02-05 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:07 diff --git a/examples/relres/potential.relres b/examples/relres/potential.relres new file mode 100644 index 0000000000..bfa6f7f6ad --- /dev/null +++ b/examples/relres/potential.relres @@ -0,0 +1,3619 @@ +# DATE: 2021-02-05 UNITS: si Created by pair_write +# Pair potential lj/relres for atom types 1 1: i,r,energy,force + +LJ11 +N 1201 R 2e-10 1.4e-09 + +1 2e-10 3.00783439272496e-18 1.82568212753809e-07 +2 2.01e-10 2.83109216446004e-18 1.71050607137954e-07 +3 2.02e-10 2.66547428075049e-18 1.60309848749336e-07 +4 2.03e-10 2.51023216746517e-18 1.5029013050471e-07 +5 2.04e-10 2.36467090098187e-18 1.40939898780872e-07 +6 2.05e-10 2.22814512861905e-18 1.32211510709916e-07 +7 2.06e-10 2.10005531699882e-18 1.2406092056726e-07 +8 2.07e-10 1.97984430056722e-18 1.16447392658059e-07 +9 2.08e-10 1.86699410496813e-18 1.09333238349986e-07 +10 2.09e-10 1.76102302220878e-18 1.0268357511909e-07 +11 2.1e-10 1.66148291658712e-18 9.6466105672872e-08 +12 2.11e-10 1.56795674219671e-18 9.06509153931225e-08 +13 2.12e-10 1.48005625450039e-18 8.52102865021939e-08 +14 2.13e-10 1.39741989998599e-18 8.01185275021614e-08 +15 2.14e-10 1.31971086930111e-18 7.53518165681232e-08 +16 2.15e-10 1.24661530052196e-18 7.08880576962136e-08 +17 2.16e-10 1.17784062035573e-18 6.67067485149188e-08 +18 2.17e-10 1.11311401211791e-18 6.27888587661446e-08 +19 2.18e-10 1.05218100027409e-18 5.91167185511695e-08 +20 2.19e-10 9.94804142200059e-19 5.56739155170256e-08 +21 2.2e-10 9.40761818601312e-19 5.24452002317928e-08 +22 2.21e-10 8.8984711475091e-19 4.94163990634885e-08 +23 2.22e-10 8.41866785359554e-19 4.65743339373318e-08 +24 2.23e-10 7.9664029648908e-19 4.39067484007563e-08 +25 2.24e-10 7.53998938466125e-19 4.14022394751524e-08 +26 2.25e-10 7.13785004250735e-19 3.90501948184203e-08 +27 2.26e-10 6.75851028169843e-19 3.68407347634306e-08 +28 2.27e-10 6.40059080341453e-19 3.47646588348196e-08 +29 2.28e-10 6.06280112495695e-19 3.28133963805112e-08 +30 2.29e-10 5.74393351246815e-19 3.09789609853039e-08 +31 2.3e-10 5.44285735188526e-19 2.92539083620461e-08 +32 2.31e-10 5.15851392476553e-19 2.76312974416104e-08 +33 2.32e-10 4.88991155829125e-19 2.6104654406305e-08 +34 2.33e-10 4.63612112120686e-19 2.46679394327246e-08 +35 2.34e-10 4.39627183968168e-19 2.331551592954e-08 +36 2.35e-10 4.16954740914659e-19 2.20421220735248e-08 +37 2.36e-10 3.95518238003763e-19 2.0842844463372e-08 +38 2.37e-10 3.75245879710827e-19 1.97130937257034e-08 +39 2.38e-10 3.56070307355937e-19 1.86485819212453e-08 +40 2.39e-10 3.37928308269321e-19 1.76453016115564e-08 +41 2.4e-10 3.20760545113633e-19 1.66995064580392e-08 +42 2.41e-10 3.04511303890622e-19 1.58076932353569e-08 +43 2.42e-10 2.89128259272696e-19 1.49665851508782e-08 +44 2.43e-10 2.7456225600391e-19 1.41731163704805e-08 +45 2.44e-10 2.60767105210495e-19 1.3424417659015e-08 +46 2.45e-10 2.4769939454903e-19 1.27178030510412e-08 +47 2.46e-10 2.35318311201394e-19 1.20507574741384e-08 +48 2.47e-10 2.23585476800163e-19 1.14209252532425e-08 +49 2.48e-10 2.12464793436855e-19 1.08260994300907e-08 +50 2.49e-10 2.01922299968684e-19 1.02642118370255e-08 +51 2.5e-10 1.91926037897854e-19 9.73332386915791e-09 +52 2.51e-10 1.82445926151201e-19 9.23161790324619e-09 +53 2.52e-10 1.73453644137606e-19 8.75738931564957e-09 +54 2.53e-10 1.64922522506382e-19 8.30903905539772e-09 +55 2.54e-10 1.56827441072065e-19 7.88506673179594e-09 +56 2.55e-10 1.4914473341008e-19 7.48406417909759e-09 +57 2.56e-10 1.41852097663728e-19 7.10470946363506e-09 +58 2.57e-10 1.34928513136237e-19 6.7457613014326e-09 +59 2.58e-10 1.28354162272372e-19 6.40605385674779e-09 +60 2.59e-10 1.22110357662518e-19 6.08449189421826e-09 +61 2.6e-10 1.16179473728412e-19 5.78004625934579e-09 +62 2.61e-10 1.10544882774045e-19 5.49174966394229e-09 +63 2.62e-10 1.05190895107716e-19 5.21869275490753e-09 +64 2.63e-10 1.00102702962049e-19 4.9600204463164e-09 +65 2.64e-10 9.52663279580474e-20 4.7149284962774e-09 +66 2.65e-10 9.06685718771228e-20 4.48266031139207e-09 +67 2.66e-10 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-5.78840829993794e-17 +1200 1.399e-09 -4.83746172596259e-30 -1.45041122974057e-17 +1201 1.4e-09 0 0 diff --git a/src/pair_lj_relres.cpp b/src/pair_lj_relres.cpp new file mode 100644 index 0000000000..805c1635ef --- /dev/null +++ b/src/pair_lj_relres.cpp @@ -0,0 +1,769 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + 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 author: Mark Chaimovich(RSM) mark.chaimovich@russianschool.com +------------------------------------------------------------------------- */ + +#include +#include +#include +#include "pair_lj_relres.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "neigh_list.h" +#include "memory.h" +#include "error.h" +#include "citeme.h" + +using namespace LAMMPS_NS; + +static const char cite_relres[] = + "RelRes:\n\n" + "@Article{Chaimovich1,\n" + " author = {A. Chaimovich, C. Peter, K. Kremer},\n" + " title = {Relative resolution: A hybrid formalism for fluid mixtures},\n" + " journal = {J.~Chem.~Phys.},\n" + " year = 2015,\n" + " volume = 143,\n" + " pages = {243107}\n" + "@Article{Chaimovich2,\n" + " author = {M. Chaimovich, A. Chaimovich},\n" + " title = {Relative Resolution: A Computationally Efficient Implementation in LAMMPS},\n" + " journal = {J.~Chem.~Theory~Comput.},\n" + " year = 2021,\n" + " volume = 17,\n" + " pages = {1045--1059}\n" + "}\n\n"; + +/* ---------------------------------------------------------------------- */ + +PairLJRelRes::PairLJRelRes(LAMMPS *lmp) : Pair(lmp) +{ + if (lmp->citeme) lmp->citeme->add(cite_relres); + writedata = 1; +} + +/* ---------------------------------------------------------------------- */ + +PairLJRelRes::~PairLJRelRes() +{ + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + memory->destroy(cutfsq); + + memory->destroy(cut); + memory->destroy(cut_inner); + memory->destroy(cut_inner_sq); + memory->destroy(cutf); + memory->destroy(cutf_inner); + memory->destroy(cutf_inner_sq); + memory->destroy(epsilon); + memory->destroy(sigma); + memory->destroy(epsilonf); + memory->destroy(sigmaf); + memory->destroy(lj1); + memory->destroy(lj2); + memory->destroy(lj3); + memory->destroy(lj4); + memory->destroy(ljsw0); + memory->destroy(ljsw1); + memory->destroy(ljsw2); + memory->destroy(ljsw3); + memory->destroy(ljsw4); + memory->destroy(ljf1); + memory->destroy(ljf2); + memory->destroy(ljf3); + memory->destroy(ljf4); + memory->destroy(ljswf0); + memory->destroy(ljswf1); + memory->destroy(ljswf2); + memory->destroy(ljswf3); + memory->destroy(ljswf4); + memory->destroy(offset); + memory->destroy(offsetsm); + memory->destroy(offsetsp); + } +} + +/* ---------------------------------------------------------------------- */ + +void PairLJRelRes::compute(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; + double rsq,r2inv,r6inv,forcelj,factor_lj; + double r,t,tsq,fskin; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + r2inv = 1.0/rsq; + if (rsq < cutf_inner_sq[itype][jtype]) { + r6inv = r2inv*r2inv*r2inv; + forcelj = r6inv*(ljf1[itype][jtype]*r6inv-ljf2[itype][jtype]); + } + else + if (rsq < cutfsq[itype][jtype]) { + r = sqrt(rsq); + t = r - cutf_inner[itype][jtype]; + tsq = t*t; + fskin = ljswf1[itype][jtype]+ljswf2[itype][jtype]*t+ + ljswf3[itype][jtype]*tsq+ljswf4[itype][jtype]*tsq*t; + forcelj = fskin*r; + } + else + if (rsq < cut_inner_sq[itype][jtype]) { + r6inv = r2inv*r2inv*r2inv; + forcelj = r6inv*(lj1[itype][jtype]*r6inv-lj2[itype][jtype]); + } + else { + r = sqrt(rsq); + t = r-cut_inner[itype][jtype]; + tsq = t*t; + fskin = ljsw1[itype][jtype]+ljsw2[itype][jtype]*t+ + ljsw3[itype][jtype]*tsq+ljsw4[itype][jtype]*tsq*t; + forcelj = fskin*r; + } + + fpair = factor_lj*forcelj*r2inv; + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + + if (eflag) { + if (rsq < cutf_inner_sq[itype][jtype]) + evdwl = r6inv*(ljf3[itype][jtype]*r6inv- + ljf4[itype][jtype])-offsetsm[itype][jtype]; + else + if (rsq < cutfsq[itype][jtype]) + evdwl = ljswf0[itype][jtype]-ljswf1[itype][jtype]*t- + ljswf2[itype][jtype]*tsq/2.0-ljswf3[itype][jtype]*tsq*t/3.0- + ljswf4[itype][jtype]*tsq*tsq/4.0-offsetsp[itype][jtype]; + else + if (rsq < cut_inner_sq[itype][jtype]) + evdwl = r6inv*(lj3[itype][jtype]*r6inv- + lj4[itype][jtype])-offset[itype][jtype]; + else + evdwl = ljsw0[itype][jtype]-ljsw1[itype][jtype]*t- + ljsw2[itype][jtype]*tsq/2.0-ljsw3[itype][jtype]*tsq*t/3.0- + ljsw4[itype][jtype]*tsq*tsq/4.0-offset[itype][jtype]; + evdwl *= factor_lj; + } + + if (evflag) ev_tally(i,j,nlocal,newton_pair, + evdwl,0.0,fpair,delx,dely,delz); + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairLJRelRes::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + 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; + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + memory->create(cutfsq,n+1,n+1,"pair:cutfsq"); + + memory->create(cut,n+1,n+1,"pair:cut"); + memory->create(cutf,n+1,n+1,"pair:cutf"); + memory->create(cut_inner,n+1,n+1,"pair:cut_inner"); + memory->create(cutf_inner,n+1,n+1,"pair:cutf_inner"); + memory->create(cut_inner_sq,n+1,n+1,"pair:cut_inner_sq"); + memory->create(cutf_inner_sq,n+1,n+1,"pair:cutf_inner_sq"); + memory->create(epsilon,n+1,n+1,"pair:epsilon"); + memory->create(sigma,n+1,n+1,"pair:sigma"); + memory->create(epsilonf,n+1,n+1,"pair:epsilonf"); + memory->create(sigmaf,n+1,n+1,"pair:sigmaf"); + memory->create(lj1,n+1,n+1,"pair:lj1"); + memory->create(lj2,n+1,n+1,"pair:lj2"); + memory->create(lj3,n+1,n+1,"pair:lj3"); + memory->create(lj4,n+1,n+1,"pair:lj4"); + memory->create(ljf1,n+1,n+1,"pair:ljf1"); + memory->create(ljf2,n+1,n+1,"pair:ljf2"); + memory->create(ljf3,n+1,n+1,"pair:ljf3"); + memory->create(ljf4,n+1,n+1,"pair:ljf4"); + memory->create(ljsw0,n+1,n+1,"pair:ljsw0"); + memory->create(ljsw1,n+1,n+1,"pair:ljsw1"); + memory->create(ljsw2,n+1,n+1,"pair:ljsw2"); + memory->create(ljsw3,n+1,n+1,"pair:ljsw3"); + memory->create(ljsw4,n+1,n+1,"pair:ljsw4"); + memory->create(ljswf0,n+1,n+1,"pair:ljswf0"); + memory->create(ljswf1,n+1,n+1,"pair:ljswf1"); + memory->create(ljswf2,n+1,n+1,"pair:ljswf2"); + memory->create(ljswf3,n+1,n+1,"pair:ljswf3"); + memory->create(ljswf4,n+1,n+1,"pair:ljswf4"); + memory->create(offset,n+1,n+1,"pair:offset"); + memory->create(offsetsp,n+1,n+1,"pair:offsetsp"); + memory->create(offsetsm,n+1,n+1,"pair:offsetsm"); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairLJRelRes::settings(int narg, char **arg) +{ + if (narg != 4) error->all(FLERR,"Illegal pair_style command"); + + cutf_inner_global = utils::numeric(FLERR,arg[0],false,lmp); + cutf_global = utils::numeric(FLERR,arg[1],false,lmp); + cut_inner_global = utils::numeric(FLERR,arg[2],false,lmp); + cut_global = utils::numeric(FLERR,arg[3],false,lmp); + if (cut_inner_global <= 0.0 || cut_inner_global > cut_global) + error->all(FLERR,"Illegal pair_style command"); + if (cutf_inner_global <= 0.0 || cutf_inner_global > cutf_global) + error->all(FLERR,"Illegal pair_style command"); + if (cutf_global > cut_inner_global) + error->all(FLERR,"Illegal pair_style command"); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) + if (setflag[i][j]) { + cut_inner[i][j] = cut_inner_global; + cut[i][j] = cut_global; + cutf_inner[i][j] = cutf_inner_global; + cutf[i][j] = cutf_global; + } + } +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairLJRelRes::coeff(int narg, char **arg) +{ + if (narg != 6 && narg != 10) + error->all(FLERR,"Incorrect args for pair coefficients"); + if (!allocated) allocate(); + + 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); + + double epsilonf_one = utils::numeric(FLERR,arg[2],false,lmp); + double sigmaf_one = utils::numeric(FLERR,arg[3],false,lmp); + double epsilon_one = utils::numeric(FLERR,arg[4],false,lmp); + double sigma_one = utils::numeric(FLERR,arg[5],false,lmp); + + double cut_inner_one = cut_inner_global; + double cut_one = cut_global; + double cutf_inner_one = cutf_inner_global; + double cutf_one = cutf_global; + + if (narg == 10) { + cutf_inner_one = utils::numeric(FLERR,arg[6],false,lmp); + cutf_one = utils::numeric(FLERR,arg[7],false,lmp); + cut_inner_one = utils::numeric(FLERR,arg[8],false,lmp); + cut_one = utils::numeric(FLERR,arg[9],false,lmp); + } + + if (cut_inner_one <= 0.0 || cut_inner_one > cut_one) + error->all(FLERR,"Incorrect args for pair coefficients"); + if (cutf_inner_one <= 0.0 || cutf_inner_one > cutf_one) + error->all(FLERR,"Incorrect args for pair coefficients"); + if (cutf_one > cut_inner_one) + error->all(FLERR,"Incorrect args for pair coefficients"); + if (epsilon_one == 0.0) { //set cutoff for fg interactions + cut_inner_one = cutf_one; + cut_one = cutf_one; + } + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + epsilon[i][j] = epsilon_one; + sigma[i][j] = sigma_one; + epsilonf[i][j] = epsilonf_one; + sigmaf[i][j] = sigmaf_one; + cut_inner[i][j] = cut_inner_one; + cut[i][j] = cut_one; + cutf_inner[i][j] = cutf_inner_one; + cutf[i][j] = cutf_one; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairLJRelRes::init_one(int i, int j) +{ double ljswc0,ljswc3,ljswc4; +// mixing rules: +// fg and cg - no mixing; +// fg and fg or fg anf hybrid - mixing fg parameters only +// cg and cg of cg and hybrid - mixing cg parameters only +// hybrid and hybrid - mixing fg and cg parameters + + if (setflag[i][j] == 0) { + if (epsilon[i][i] == 0.0 && epsilonf[j][j] == 0.0 || + epsilonf[i][i] == 0.0 && epsilon[j][j] == 0.0) { //no mixing + epsilon[i][j] = 0.0; + epsilonf[i][j] = 0.0; + sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]); + sigmaf[i][j] = mix_distance(sigmaf[i][i],sigmaf[j][j]); + cut_inner[i][j] = cutf[i][j] = cutf_inner[i][j] = cut[i][j] = 0.0; + } + else + if (epsilon[i][i] == 0.0 || epsilon[j][j] == 0.0) { // fg only + epsilon[i][j] = 0.0; + sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]); + epsilonf[i][j] = mix_energy(epsilonf[i][i],epsilonf[j][j], + sigmaf[i][i],sigmaf[j][j]); + sigmaf[i][j] = mix_distance(sigmaf[i][i],sigmaf[j][j]); + cutf_inner[i][j] = mix_distance(cutf_inner[i][i],cutf_inner[j][j]); + cutf[i][j] = mix_distance(cutf[i][i],cutf[j][j]); + cut_inner[i][j] = cutf[i][j]; + cut[i][j] = cutf[i][j]; + } + else + if (epsilonf[i][i] == 0.0 || epsilonf[j][j] == 0.0) { // cg only + epsilonf[i][j] = 0.0; + epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j], + sigma[i][i],sigma[j][j]); + sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]); + sigmaf[i][j] = mix_distance(sigmaf[i][i],sigmaf[j][j]); + cut_inner[i][j] = mix_distance(cut_inner[i][i],cut_inner[j][j]); + cut[i][j] = mix_distance(cut[i][i],cut[j][j]); + cutf_inner[i][j] = mix_distance(cutf_inner[i][i],cutf_inner[j][j]); + cutf[i][j] = mix_distance(cutf[i][i],cutf[j][j]); + } + else { // fg and cg + epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j], + sigma[i][i],sigma[j][j]); + sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]); + epsilonf[i][j] = mix_energy(epsilonf[i][i],epsilonf[j][j], + sigmaf[i][i],sigmaf[j][j]); + sigmaf[i][j] = mix_distance(sigmaf[i][i],sigmaf[j][j]); + cut_inner[i][j] = mix_distance(cut_inner[i][i],cut_inner[j][j]); + cut[i][j] = mix_distance(cut[i][i],cut[j][j]); + cutf_inner[i][j] = mix_distance(cutf_inner[i][i],cutf_inner[j][j]); + cutf[i][j] = mix_distance(cutf[i][i],cutf[j][j]); + } + } + + + cut_inner_sq[i][j] = cut_inner[i][j]*cut_inner[i][j]; + cutf_inner_sq[i][j] = cutf_inner[i][j]*cutf_inner[i][j]; + cutfsq[i][j] = cutf[i][j]*cutf[i][j]; + + if (epsilon[i][j] != 0) { // cg or fg+cg (cut coefficients) + lj1[i][j] = 48.0 * epsilon[i][j] * pow(sigma[i][j],12.0); + lj2[i][j] = 24.0 * epsilon[i][j] * pow(sigma[i][j],6.0); + lj3[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],12.0); + lj4[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],6.0); + if (cut_inner[i][j] != cut[i][j]) { + double r6inv = 1.0/pow(cut_inner[i][j],6.0); + double t = cut[i][j] - cut_inner[i][j]; + double tsq = t*t; + double ratio = sigma[i][j] / cut_inner[i][j]; + ljsw0[i][j] = 4.0*epsilon[i][j]*(pow(ratio,12.0) - pow(ratio,6.0)); + ljsw1[i][j] = r6inv*(lj1[i][j]*r6inv-lj2[i][j]) / cut_inner[i][j]; + ljsw2[i][j] = -r6inv * (13.0*lj1[i][j]*r6inv - 7.0*lj2[i][j]) / + cut_inner_sq[i][j]; + ljsw3[i][j] = -(3.0/tsq) * (ljsw1[i][j] + 2.0/3.0*ljsw2[i][j]*t); + ljsw4[i][j] = -1.0/(3.0*tsq) * (ljsw2[i][j] + 2.0*ljsw3[i][j]*t); + if (offset_flag) + offset[i][j] = ljsw0[i][j] - ljsw1[i][j]*t - ljsw2[i][j]*tsq/2.0 - + ljsw3[i][j]*tsq*t/3.0 - ljsw4[i][j]*tsq*tsq/4.0; + else offset[i][j] = 0.0; + } + else { + ljsw0[i][j] = 0.0; + ljsw1[i][j] = 0.0; + ljsw2[i][j] = 0.0; + ljsw3[i][j] = 0.0; + ljsw4[i][j] = 0.0; + double ratio = sigma[i][j] / cut_inner[i][j]; + if (offset_flag) + offset[i][j] = 4.0*epsilon[i][j]*(pow(ratio,12.0) - pow(ratio,6.0)); + else offset[i][j] = 0.0; + } + } + else { + ljsw0[i][j] = 0.0; + ljsw1[i][j] = 0.0; + ljsw2[i][j] = 0.0; + ljsw3[i][j] = 0.0; + ljsw4[i][j] = 0.0; + lj1[i][j] = 0.0; + lj2[i][j] = 0.0; + lj3[i][j] = 0.0; + lj4[i][j] = 0.0; + offset[i][j] = 0.0; + } + + if (epsilonf[i][j] != 0 ) { // fg (cut=cutf coefficients) + ljf1[i][j] = 48.0 * epsilonf[i][j] * pow(sigmaf[i][j],12.0); + ljf2[i][j] = 24.0 * epsilonf[i][j] * pow(sigmaf[i][j],6.0); + ljf3[i][j] = 4.0 * epsilonf[i][j] * pow(sigmaf[i][j],12.0); + ljf4[i][j] = 4.0 * epsilonf[i][j] * pow(sigmaf[i][j],6.0); + if (cutf_inner[i][j] != cutf[i][j]) { + double r6inv = 1.0/pow(cutf_inner[i][j],6.0); + double t = cutf[i][j] - cutf_inner[i][j]; + double tsq = t*t; + double ratio = sigmaf[i][j] / cutf_inner[i][j]; + ljswf0[i][j] = 4.0*epsilonf[i][j]*(pow(ratio,12.0) - pow(ratio,6.0)); + ljswf1[i][j] = r6inv*(ljf1[i][j]*r6inv-ljf2[i][j]) / cutf_inner[i][j]; + ljswf2[i][j] = -r6inv * (13.0*ljf1[i][j]*r6inv - 7.0*ljf2[i][j]) / + cutf_inner_sq[i][j]; + ljswf3[i][j] = -(3.0/tsq) * (ljswf1[i][j] + 2.0/3.0*ljswf2[i][j]*t); + ljswf4[i][j] = -1.0/(3.0*tsq) * (ljswf2[i][j] + 2.0*ljswf3[i][j]*t); + offsetsp[i][j] = ljswf0[i][j] - ljswf1[i][j]*t - ljswf2[i][j]*tsq/2.0- + ljswf3[i][j]*tsq*t/3.0 - ljswf4[i][j]*tsq*tsq/4.0; + } + else { + ljswf0[i][j] = 0.0; + ljswf1[i][j] = 0.0; + ljswf2[i][j] = 0.0; + ljswf3[i][j] = 0.0; + ljswf4[i][j] = 0.0; + double ratio = sigmaf[i][j] / cutf_inner[i][j]; + offsetsp[i][j] = 4.0*epsilonf[i][j]*(pow(ratio,12.0) - pow(ratio,6.0)); + } + } + else { + ljswf0[i][j] = 0.0; + ljswf1[i][j] = 0.0; + ljswf2[i][j] = 0.0; + ljswf3[i][j] = 0.0; + ljswf4[i][j] = 0.0; + ljf4[i][j] = 0.0; + ljf1[i][j] = 0.0; + ljf2[i][j] = 0.0; + ljf3[i][j] = 0.0; + offsetsp[i][j] = 0.0; + } + + if (epsilon[i][j] != 0) { // cg or fg+cg (cutf coefficients) + if (cutf_inner[i][j] != cutf[i][j]) { + double r2inv = 1.0/pow(cutf[i][j],2.0); + double r6inv = r2inv * r2inv * r2inv; + double t = cutf[i][j] - cutf_inner[i][j]; + double tsq = t*t; + double tsqinv = 1.0/tsq; + double ratio = sigma[i][j] / cutf[i][j]; + double Et = 4.0 * epsilon[i][j] * (pow(ratio,12.0) - pow(ratio,6.0)); + double Ft = r6inv * (lj1[i][j] * r6inv - lj2[i][j]) / cutf[i][j]; + double dFt = -r6inv * (13.0*lj1[i][j]*r6inv - 7.0*lj2[i][j]) * r2inv; + double A = Ft + dFt * t / 3.0; + + ljswc3 = 3.0 * A * tsqinv; + ljswc4 = -(2.0 * Ft + dFt * t) * tsqinv / t; + ljswc0 = Et + ljswc3 * t * tsq /3.0 + ljswc4 * tsq * tsq / 4.0; + offsetsm[i][j] = ljswc0; + } + else { + ljswc0 = 0.0; + ljswc3 = 0.0; + ljswc4 = 0.0; + double ratio = sigma[i][j] / cutf_inner[i][j]; + offsetsm[i][j] = 4.0*epsilon[i][j]*(pow(ratio,12.0) - pow(ratio,6.0)); + } + } + else { + ljswc0 = 0.0; + ljswc3 = 0.0; + ljswc4 = 0.0; + offsetsm[i][j] = 0.0; + } +// combine cutf coefficients + ljswf0[i][j] += ljswc0; + ljswf3[i][j] += ljswc3; + ljswf4[i][j] += ljswc4; + +// combine shifting constants + offsetsp[i][j] += offset[i][j]; + offsetsm[i][j] = offsetsp[i][j] - offsetsm[i][j]; + + if (i !=j) { + cut[j][i] = cut[i][j]; + cutsq[j][i] = cutsq[i][j]; + cutf[j][i] = cutf[i][j]; + cutfsq[j][i] = cutfsq[i][j]; + cut_inner[j][i] = cut_inner[i][j]; + cut_inner_sq[j][i] = cut_inner_sq[i][j]; + cutf_inner[j][i] = cutf_inner[i][j]; + cutf_inner_sq[j][i] = cutf_inner_sq[i][j]; + lj1[j][i] = lj1[i][j]; + lj2[j][i] = lj2[i][j]; + lj3[j][i] = lj3[i][j]; + lj4[j][i] = lj4[i][j]; + ljsw0[j][i] = ljsw0[i][j]; + ljsw1[j][i] = ljsw1[i][j]; + ljsw2[j][i] = ljsw2[i][j]; + ljsw3[j][i] = ljsw3[i][j]; + ljsw4[j][i] = ljsw4[i][j]; + offset[j][i] = offset[i][j]; + ljf1[j][i] = ljf1[i][j]; + ljf2[j][i] = ljf2[i][j]; + ljf3[j][i] = ljf3[i][j]; + ljf4[j][i] = ljf4[i][j]; + ljswf0[j][i] = ljswf0[i][j]; + ljswf1[j][i] = ljswf1[i][j]; + ljswf2[j][i] = ljswf2[i][j]; + ljswf3[j][i] = ljswf3[i][j]; + ljswf4[j][i] = ljswf4[i][j]; + offsetsp[j][i] = offsetsp[i][j]; + offsetsm[j][i] = offsetsm[i][j]; + } + + return cut[i][j]; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairLJRelRes::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + fwrite(&epsilonf[i][j],sizeof(double),1,fp); + fwrite(&sigmaf[i][j],sizeof(double),1,fp); + fwrite(&epsilon[i][j],sizeof(double),1,fp); + fwrite(&sigma[i][j],sizeof(double),1,fp); + fwrite(&cutf_inner[i][j],sizeof(double),1,fp); + fwrite(&cutf[i][j],sizeof(double),1,fp); + fwrite(&cut_inner[i][j],sizeof(double),1,fp); + fwrite(&cut[i][j],sizeof(double),1,fp); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairLJRelRes::read_restart(FILE *fp) +{ + read_restart_settings(fp); + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + fread(&epsilonf[i][j],sizeof(double),1,fp); + fread(&sigmaf[i][j],sizeof(double),1,fp); + fread(&epsilon[i][j],sizeof(double),1,fp); + fread(&sigma[i][j],sizeof(double),1,fp); + fread(&cutf_inner[i][j],sizeof(double),1,fp); + fread(&cutf[i][j],sizeof(double),1,fp); + fread(&cut_inner[i][j],sizeof(double),1,fp); + fread(&cut[i][j],sizeof(double),1,fp); + } + MPI_Bcast(&epsilonf[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&sigmaf[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cutf_inner[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cutf[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_inner[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairLJRelRes::write_restart_settings(FILE *fp) +{ + fwrite(&cutf_inner_global,sizeof(double),1,fp); + fwrite(&cutf_global,sizeof(double),1,fp); + fwrite(&cut_inner_global,sizeof(double),1,fp); + fwrite(&cut_global,sizeof(double),1,fp); + fwrite(&offset_flag,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairLJRelRes::read_restart_settings(FILE *fp) +{ + int me = comm->me; + if (me == 0) { + fread(&cutf_inner_global,sizeof(double),1,fp); + fread(&cutf_global,sizeof(double),1,fp); + fread(&cut_inner_global,sizeof(double),1,fp); + fread(&cut_global,sizeof(double),1,fp); + fread(&offset_flag,sizeof(int),1,fp); + fread(&mix_flag,sizeof(int),1,fp); + } + MPI_Bcast(&cutf_inner_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&cutf_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_inner_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&offset_flag,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairLJRelRes::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + fprintf(fp,"%d %g %g %g %g\n",i,epsilonf[i][i],sigmaf[i][i], + epsilon[i][i],sigma[i][i]); +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairLJRelRes::write_data_all(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + fprintf(fp,"%d %d %g %g %g %g %g %g %g %g\n",i,j, + epsilonf[i][j],sigmaf[i][j],epsilon[i][j],sigma[i][j], + cutf_inner[i][j],cutf[i][j],cut_inner[i][j],cut[i][j]); +} + +/* ---------------------------------------------------------------------- */ +double PairLJRelRes::single(int i, int j, int itype, int jtype, double rsq, + double factor_coul, double factor_lj, + double &fforce) +{ + double r2inv,r6inv,forcelj,philj,r,t,tsq,fskin; + + r2inv = 1.0/rsq; + if (rsq < cutf_inner_sq[itype][jtype]) { + r6inv = r2inv*r2inv*r2inv; + forcelj = r6inv*(ljf1[itype][jtype]*r6inv-ljf2[itype][jtype]); + } + else + if (rsq < cutfsq[itype][jtype]) { + r = sqrt(rsq); + t = r - cutf_inner[itype][jtype]; + tsq = t*t; + fskin = ljswf1[itype][jtype]+ljswf2[itype][jtype]*t+ + ljswf3[itype][jtype]*tsq+ljswf4[itype][jtype]*tsq*t; + forcelj = fskin*r; + } + else + if (rsq < cut_inner_sq[itype][jtype]) { + r6inv = r2inv*r2inv*r2inv; + forcelj = r6inv * (lj1[itype][jtype]*r6inv-lj2[itype][jtype]); + } + else { + r = sqrt(rsq); + t = r - cut_inner[itype][jtype]; + tsq = t*t; + fskin = ljsw1[itype][jtype] + ljsw2[itype][jtype]*t + + ljsw3[itype][jtype]*tsq + ljsw4[itype][jtype]*tsq*t; + forcelj = fskin*r; + } + fforce = factor_lj*forcelj*r2inv; + + if (rsq < cutf_inner_sq[itype][jtype]) + philj = r6inv*(ljf3[itype][jtype]*r6inv- + ljf4[itype][jtype])-offsetsm[itype][jtype]; + else + if (rsq < cutfsq[itype][jtype]) + philj = ljswf0[itype][jtype]-ljswf1[itype][jtype]*t- + ljswf2[itype][jtype]*tsq/2.0-ljswf3[itype][jtype]*tsq*t/3.0- + ljswf4[itype][jtype]*tsq*tsq/4.0-offsetsp[itype][jtype]; + else + if (rsq < cut_inner_sq[itype][jtype]) + philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]) - + offset[itype][jtype]; + else + philj = ljsw0[itype][jtype] - ljsw1[itype][jtype]*t - + ljsw2[itype][jtype]*tsq/2.0 - ljsw3[itype][jtype]*tsq*t/3.0 - + ljsw4[itype][jtype]*tsq*tsq/4.0 - offset[itype][jtype]; + + return factor_lj*philj; +} diff --git a/src/pair_lj_relres.h b/src/pair_lj_relres.h new file mode 100644 index 0000000000..6265c519fa --- /dev/null +++ b/src/pair_lj_relres.h @@ -0,0 +1,74 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + 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 PAIR_CLASS + +PairStyle(lj/relres,PairLJRelRes) + +#else + +#ifndef LMP_PAIR_LJ_RELRES_H +#define LMP_PAIR_LJ_RELRES_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairLJRelRes : public Pair { + public: + PairLJRelRes(class LAMMPS *); + virtual ~PairLJRelRes(); + virtual void compute(int, int); + void settings(int, char **); + void coeff(int, char **); + double init_one(int, int); + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + void write_data(FILE *); + void write_data_all(FILE *); + double single(int, int, int, int, double, double, double, double &); + + protected: + double cut_inner_global, cut_global, cutf_inner_global, cutf_global; + double **cut,**cut_inner,**cut_inner_sq,**cutf,**cutfsq,**cutf_inner,**cutf_inner_sq; + double **epsilon,**sigma; + double **epsilonf,**sigmaf; + double **lj1,**lj2,**lj3,**lj4; + double **ljf1,**ljf2,**ljf3,**ljf4; + double **ljsw0,**ljsw1,**ljsw2,**ljsw3,**ljsw4; + double **ljswf0,**ljswf1,**ljswf2,**ljswf3,**ljswf4; + double **offset,**offsetsp,**offsetsm; + + void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +*/ From 0687ac79c6282dd5e3ace6185ad4fc68d57cfae1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 9 Feb 2021 08:27:07 -0500 Subject: [PATCH 018/731] fix LaTeX typesetting of equation that was broken with MathJax and pdfLaTeX --- doc/src/pair_lj_relres.rst | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/doc/src/pair_lj_relres.rst b/doc/src/pair_lj_relres.rst index 26f643402e..4efd7901b8 100644 --- a/doc/src/pair_lj_relres.rst +++ b/doc/src/pair_lj_relres.rst @@ -34,13 +34,12 @@ of simulation results. .. math:: - E & = & \left\{\begin{array}{lr} + E = \left\{\begin{array}{lr} 4 \epsilon^{FG} \left[ \left(\frac{\sigma^{FG}}{r}\right)^{12} - \left(\frac{\sigma^{FG}}{r}\right)^6 \right]-G_{si}, & r< r_{si} \\ \sum_{m=0}^{4} C_{sm}\left(r-r_{si}\right)^m-G_{so} , & r_{si}\leq r< r_{so} \\ 4 \epsilon^{CG} \left[ \left(\frac{\sigma^{CG}}{r}\right)^{12} - \left(\frac{\sigma^{CG}}{r}\right)^6 \right]-G_c, & r_{so}\leq r Date: Tue, 9 Feb 2021 08:27:19 -0500 Subject: [PATCH 019/731] update false positives for added docs --- doc/utils/sphinx-config/false_positives.txt | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 21582f11f1..78f2bc0bc6 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -384,6 +384,7 @@ CGDNA cgs cgsdk CGSDK +Chaimovich Chalopin Champaign charmm @@ -2609,10 +2610,12 @@ Rappe Ravelo rc Rc +Rci Rcm rcmax Rcmx Rcmy +Rco Rcut rcutfac rdc @@ -2639,6 +2642,7 @@ Reinders reinit relaxbox relink +relres relTol remappings remd @@ -2750,6 +2754,8 @@ rozero Rperp Rr rRESPA +Rsi +Rso Rspace rsq rst From 29eb7006155f3ad46821770d9aa345e60a1c47cd Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 9 Feb 2021 08:27:29 -0500 Subject: [PATCH 020/731] whitespace --- doc/src/pair_lj_relres.rst | 28 ++++++++++++++-------------- 1 file changed, 14 insertions(+), 14 deletions(-) diff --git a/doc/src/pair_lj_relres.rst b/doc/src/pair_lj_relres.rst index 4efd7901b8..c0d3ae0103 100644 --- a/doc/src/pair_lj_relres.rst +++ b/doc/src/pair_lj_relres.rst @@ -11,7 +11,7 @@ Syntax pair_style lj/relres Rsi Rso Rci Rco * Rsi = inner switching distance - boundary up to which LJ potential of fine-grained model is applied (distance units) -* Rso = outer switching distance - boundary beyond which LJ potential of coarse-grained model is applied (distance units) +* Rso = outer switching distance - boundary beyond which LJ potential of coarse-grained model is applied (distance units) * Rci = inner cutoff beyond which force smoothing is applied (distance units) * Rco = outer cutoff for lj/relres interactions (distance units) @@ -28,8 +28,8 @@ Description """"""""""" Style *lj/relres* computes a LJ interaction with RelRes methodology developed by :ref:`Chaimovich at al.` -This methodology applies fine-grained model between near neighbors (up to :math:`r_{si}` boundary) and a simplified coarse-grained model -for far neighbors (beyond :math:`r_{so}` boundary) allowing significant improvement in computational efficiency while preserving correctness +This methodology applies fine-grained model between near neighbors (up to :math:`r_{si}` boundary) and a simplified coarse-grained model +for far neighbors (beyond :math:`r_{so}` boundary) allowing significant improvement in computational efficiency while preserving correctness of simulation results. .. math:: @@ -41,10 +41,10 @@ of simulation results. \sum_{m=0}^{4} C_{cm}\left(r-r_{ci}\right)^m -G_c, & r_{ci}\leq r< r_{co} \\ 0, & r\geq r_{co}\end{array}\right. -Between :math:`r_{si}` and :math:`r_{so}` the polynomial smoothing is applied in a way that the force and its 1st derivative are not discontinued -at switching between fine- and coarse-grained potentials (between :math:`r_{si}` and :math:`r_{so}`) and at cutoff (between :math:`r_{ci}` and :math:`r_{co}`). -The corresponding polynomial coefficients :math:`C_{sm}` and :math:`C_{cm}` and shifting constants :math:`G_{si}`, :math:`G_{so}` and :math:`G_{c}` are computed by LAMMPS accordingly. -To avoid smoothing, the inner switching distance :math:`r_{si}` parameter should be set equal to the outer switching distance :math:`r_{so}` parameter +Between :math:`r_{si}` and :math:`r_{so}` the polynomial smoothing is applied in a way that the force and its 1st derivative are not discontinued +at switching between fine- and coarse-grained potentials (between :math:`r_{si}` and :math:`r_{so}`) and at cutoff (between :math:`r_{ci}` and :math:`r_{co}`). +The corresponding polynomial coefficients :math:`C_{sm}` and :math:`C_{cm}` and shifting constants :math:`G_{si}`, :math:`G_{so}` and :math:`G_{c}` are computed by LAMMPS accordingly. +To avoid smoothing, the inner switching distance :math:`r_{si}` parameter should be set equal to the outer switching distance :math:`r_{so}` parameter (:math:`r_{si}=r_{so}`). Similarly, to avoid smoothing at cutoff, inner and outer cutoff parameters should be set equal (:math:`r_{ci}=r_{co}`). Details can be found in :ref:`(Chaimovich) `. @@ -53,8 +53,8 @@ Details can be found in :ref:`(Chaimovich) `. Energy and force resulting from this methodology can be plotted via the :doc:`pair_write ` command to see the effect. -In implementation of *lj/relres* style, atoms are grouped in the way that one of the atoms in the group plays the role of a coarse-grained site for the calculation -of interactions beyond :math:`r_{so}` distance while continuing to play the role of a fine-grained site for shorter distances. +In implementation of *lj/relres* style, atoms are grouped in the way that one of the atoms in the group plays the role of a coarse-grained site for the calculation +of interactions beyond :math:`r_{so}` distance while continuing to play the role of a fine-grained site for shorter distances. This atom must be defined as a different atom type. Other atoms in the group participate in the fine-grained interactions only. The following coefficients must be defined for each pair of atom @@ -68,7 +68,7 @@ commands, or by mixing as will be described below: * :math:`\epsilon^{CG}` (energy units) * :math:`\sigma^{CG}` (distance units) -For atom types that are used as fine-grained sites only, :math:`\epsilon^{CG}` must be set to 0 (zero). +For atom types that are used as fine-grained sites only, :math:`\epsilon^{CG}` must be set to 0 (zero). For atom types that are used as coarse-grained sites only (if any), :math:`\epsilon^{FG}` must be set to 0 (zero). Additional parameters can be defined to specify different :math:`r_{si}`, :math:`r_{so}`, :math:`r_{ci}`, :math:`r_{co}` for a particular set of atom types: @@ -78,7 +78,7 @@ Additional parameters can be defined to specify different :math:`r_{si}`, :math: * :math:`r_{ci}` (distance units) * :math:`r_{co}` (distance units) -These parameters are optional and they are used to override global values defined in the pair_style command. +These parameters are optional and they are used to override global values defined in the pair_style command. If this override option is used, all four values must be specified. If not specified, the global values for :math:`r_{si}`, :math:`r_{so}`, :math:`r_{ci}`, and :math:`r_{co}` are used. Mixing, shift, table, tail correction, restart, rRESPA info @@ -87,11 +87,11 @@ Mixing, shift, table, tail correction, restart, rRESPA info For atom type pairs I,J with I != J, the :math:`\epsilon^{FG}`, :math:`\sigma^{FG}`, :math:`\epsilon^{CG}`, :math:`\sigma^{CG}`, :math:`r_{si}`, :math:`r_{so}`, :math:`r_{ci}`, and :math:`r_{co}` parameters for this pair style can be mixed, if not defined explicitly. All parameters are mixed according to the pair_modify mix option. The -default mix value is *geometric*\ , and it is recommended to use with this *lj/relres* style. -See the "pair_modify" command for details. +default mix value is *geometric*\ , and it is recommended to use with this *lj/relres* style. +See the "pair_modify" command for details. This pair style supports the :doc:`pair_modify ` shift -option for the energy of the pair interaction. It is recommended to set this option to *yes*\ . +option for the energy of the pair interaction. It is recommended to set this option to *yes*\ . Otherwise, the shifting constant :math:`G_{c}` is set to zero. Constants :math:`G_{si}` and :math:`G_{so}` are not impacted by this option. The :doc:`pair_modify ` table option is not relevant From 9e25dff8b854284f71b15a85fe4d7960ae20b954 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 9 Feb 2021 08:42:03 -0500 Subject: [PATCH 021/731] do not include generated files in git repo --- examples/relres/potential.relres | 3619 ------------------------------ 1 file changed, 3619 deletions(-) delete mode 100644 examples/relres/potential.relres diff --git a/examples/relres/potential.relres b/examples/relres/potential.relres deleted file mode 100644 index bfa6f7f6ad..0000000000 --- a/examples/relres/potential.relres +++ /dev/null @@ -1,3619 +0,0 @@ -# DATE: 2021-02-05 UNITS: si Created by pair_write -# Pair potential lj/relres for atom types 1 1: i,r,energy,force - -LJ11 -N 1201 R 2e-10 1.4e-09 - -1 2e-10 3.00783439272496e-18 1.82568212753809e-07 -2 2.01e-10 2.83109216446004e-18 1.71050607137954e-07 -3 2.02e-10 2.66547428075049e-18 1.60309848749336e-07 -4 2.03e-10 2.51023216746517e-18 1.5029013050471e-07 -5 2.04e-10 2.36467090098187e-18 1.40939898780872e-07 -6 2.05e-10 2.22814512861905e-18 1.32211510709916e-07 -7 2.06e-10 2.10005531699882e-18 1.2406092056726e-07 -8 2.07e-10 1.97984430056722e-18 1.16447392658059e-07 -9 2.08e-10 1.86699410496813e-18 1.09333238349986e-07 -10 2.09e-10 1.76102302220878e-18 1.0268357511909e-07 -11 2.1e-10 1.66148291658712e-18 9.6466105672872e-08 -12 2.11e-10 1.56795674219671e-18 9.06509153931225e-08 -13 2.12e-10 1.48005625450039e-18 8.52102865021939e-08 -14 2.13e-10 1.39741989998599e-18 8.01185275021614e-08 -15 2.14e-10 1.31971086930111e-18 7.53518165681232e-08 -16 2.15e-10 1.24661530052196e-18 7.08880576962136e-08 -17 2.16e-10 1.17784062035573e-18 6.67067485149188e-08 -18 2.17e-10 1.11311401211791e-18 6.27888587661446e-08 -19 2.18e-10 1.05218100027409e-18 5.91167185511695e-08 -20 2.19e-10 9.94804142200059e-19 5.56739155170256e-08 -21 2.2e-10 9.40761818601312e-19 5.24452002317928e-08 -22 2.21e-10 8.8984711475091e-19 4.94163990634885e-08 -23 2.22e-10 8.41866785359554e-19 4.65743339373318e-08 -24 2.23e-10 7.9664029648908e-19 4.39067484007563e-08 -25 2.24e-10 7.53998938466125e-19 4.14022394751524e-08 -26 2.25e-10 7.13785004250735e-19 3.90501948184203e-08 -27 2.26e-10 6.75851028169843e-19 3.68407347634306e-08 -28 2.27e-10 6.40059080341453e-19 3.47646588348196e-08 -29 2.28e-10 6.06280112495695e-19 3.28133963805112e-08 -30 2.29e-10 5.74393351246815e-19 3.09789609853039e-08 -31 2.3e-10 5.44285735188526e-19 2.92539083620461e-08 -32 2.31e-10 5.15851392476553e-19 2.76312974416104e-08 -33 2.32e-10 4.88991155829125e-19 2.6104654406305e-08 -34 2.33e-10 4.63612112120686e-19 2.46679394327246e-08 -35 2.34e-10 4.39627183968168e-19 2.331551592954e-08 -36 2.35e-10 4.16954740914659e-19 2.20421220735248e-08 -37 2.36e-10 3.95518238003763e-19 2.0842844463372e-08 -38 2.37e-10 3.75245879710827e-19 1.97130937257034e-08 -39 2.38e-10 3.56070307355937e-19 1.86485819212453e-08 -40 2.39e-10 3.37928308269321e-19 1.76453016115564e-08 -41 2.4e-10 3.20760545113633e-19 1.66995064580392e-08 -42 2.41e-10 3.04511303890622e-19 1.58076932353569e-08 -43 2.42e-10 2.89128259272696e-19 1.49665851508782e-08 -44 2.43e-10 2.7456225600391e-19 1.41731163704805e-08 -45 2.44e-10 2.60767105210495e-19 1.3424417659015e-08 -46 2.45e-10 2.4769939454903e-19 1.27178030510412e-08 -47 2.46e-10 2.35318311201394e-19 1.20507574741384e-08 -48 2.47e-10 2.23585476800163e-19 1.14209252532425e-08 -49 2.48e-10 2.12464793436855e-19 1.08260994300907e-08 -50 2.49e-10 2.01922299968684e-19 1.02642118370255e-08 -51 2.5e-10 1.91926037897854e-19 9.73332386915791e-09 -52 2.51e-10 1.82445926151201e-19 9.23161790324619e-09 -53 2.52e-10 1.73453644137606e-19 8.75738931564957e-09 -54 2.53e-10 1.64922522506382e-19 8.30903905539772e-09 -55 2.54e-10 1.56827441072065e-19 7.88506673179594e-09 -56 2.55e-10 1.4914473341008e-19 7.48406417909759e-09 -57 2.56e-10 1.41852097663728e-19 7.10470946363506e-09 -58 2.57e-10 1.34928513136237e-19 6.7457613014326e-09 -59 2.58e-10 1.28354162272372e-19 6.40605385674779e-09 -60 2.59e-10 1.22110357662518e-19 6.08449189421826e-09 -61 2.6e-10 1.16179473728412e-19 5.78004625934579e-09 -62 2.61e-10 1.10544882774045e-19 5.49174966394229e-09 -63 2.62e-10 1.05190895107716e-19 5.21869275490753e-09 -64 2.63e-10 1.00102702962049e-19 4.9600204463164e-09 -65 2.64e-10 9.52663279580474e-20 4.7149284962774e-09 -66 2.65e-10 9.06685718771228e-20 4.48266031139207e-09 -67 2.66e-10 8.62969705215289e-20 4.26250396290834e-09 -68 2.67e-10 8.21397504589929e-20 4.053789399826e-09 -69 2.68e-10 7.81857884614979e-20 3.85588584528906e-09 -70 2.69e-10 7.442457346135e-20 3.66819936359388e-09 -71 2.7e-10 7.08461708598615e-20 3.4901705860602e-09 -72 2.71e-10 6.74411890353096e-20 3.32127258486142e-09 -73 2.72e-10 6.42007479073324e-20 3.16100888469473e-09 -74 2.73e-10 6.1116449424677e-20 3.00891160289772e-09 -75 2.74e-10 5.81803498522693e-20 2.86453970928907e-09 -76 2.75e-10 5.53849337419811e-20 2.72747739763202e-09 -77 2.76e-10 5.2723089479281e-20 2.59733256119418e-09 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-1.55182924517344e-24 -7.33620185319349e-14 -1141 1.34e-09 -1.47956845157335e-24 -7.11640471502906e-14 -1142 1.341e-09 -1.40949214179069e-24 -6.89931030151596e-14 -1143 1.342e-09 -1.34157313222474e-24 -6.68494988349219e-14 -1144 1.343e-09 -1.27578392656644e-24 -6.47335473179596e-14 -1145 1.344e-09 -1.21209671579826e-24 -6.26455611726525e-14 -1146 1.345e-09 -1.15048337819444e-24 -6.05858531073825e-14 -1147 1.346e-09 -1.09091547932069e-24 -5.85547358305297e-14 -1148 1.347e-09 -1.03336427203443e-24 -5.65525220504753e-14 -1149 1.348e-09 -9.77800696484689e-25 -5.45795244756009e-14 -1150 1.349e-09 -9.24195380112048e-25 -5.26360558142864e-14 -1151 1.35e-09 -8.72518637648805e-25 -5.07224287749135e-14 -1152 1.351e-09 -8.22740471118784e-25 -4.88389560658626e-14 -1153 1.352e-09 -7.748305698375e-25 -4.69859503955148e-14 -1154 1.353e-09 -7.28758310412049e-25 -4.51637244722516e-14 -1155 1.354e-09 -6.84492756741172e-25 -4.33725910044529e-14 -1156 1.355e-09 -6.42002660015204e-25 -4.16128627005006e-14 -1157 1.356e-09 -6.012564587161e-25 -3.98848522687752e-14 -1158 1.357e-09 -5.62222278617458e-25 -3.81888724176575e-14 -1159 1.358e-09 -5.2486793278446e-25 -3.65252358555283e-14 -1160 1.359e-09 -4.8916092157394e-25 -3.48942552907688e-14 -1161 1.36e-09 -4.55068432634343e-25 -3.32962434317602e-14 -1162 1.361e-09 -4.22557340905707e-25 -3.17315129868829e-14 -1163 1.362e-09 -3.91594208619737e-25 -3.02003766645184e-14 -1164 1.363e-09 -3.6214528529971e-25 -2.87031471730469e-14 -1165 1.364e-09 -3.34176507760546e-25 -2.724013722085e-14 -1166 1.365e-09 -3.07653500108783e-25 -2.58116595163082e-14 -1167 1.366e-09 -2.82541573742568e-25 -2.44180267678026e-14 -1168 1.367e-09 -2.58805727351713e-25 -2.30595516837143e-14 -1169 1.368e-09 -2.36410646917544e-25 -2.17365469724239e-14 -1170 1.369e-09 -2.15320705713146e-25 -2.04493253423127e-14 -1171 1.37e-09 -1.95499964303071e-25 -1.91981995017611e-14 -1172 1.371e-09 -1.76912170543621e-25 -1.79834821591507e-14 -1173 1.372e-09 -1.59520759582667e-25 -1.68054860228619e-14 -1174 1.373e-09 -1.43288853859655e-25 -1.56645238012759e-14 -1175 1.374e-09 -1.28179263105755e-25 -1.45609082027736e-14 -1176 1.375e-09 -1.14154484343637e-25 -1.34949519357357e-14 -1177 1.376e-09 -1.01176701887674e-25 -1.24669677085434e-14 -1178 1.377e-09 -8.92077873438117e-26 -1.14772682295775e-14 -1179 1.378e-09 -7.82092996096484e-26 -1.05261662072191e-14 -1180 1.379e-09 -6.81424848743792e-26 -9.61397434984883e-15 -1181 1.38e-09 -5.89682766188297e-26 -8.74100536584767e-15 -1182 1.381e-09 -5.0647295615433e-26 -7.90757196359696e-15 -1183 1.382e-09 -4.31398499282647e-26 -7.11398685147721e-15 -1184 1.383e-09 -3.64059349129728e-26 -6.36056273786951e-15 -1185 1.384e-09 -3.04052332168827e-26 -5.6476123311547e-15 -1186 1.385e-09 -2.5097114778916e-26 -4.97544833971396e-15 -1187 1.386e-09 -2.04406368295777e-26 -4.34438347192775e-15 -1188 1.387e-09 -1.63945438910274e-26 -3.75473043617743e-15 -1189 1.388e-09 -1.29172677770907e-26 -3.20680194084391e-15 -1190 1.389e-09 -9.96692759309506e-27 -2.70091069430774e-15 -1191 1.39e-09 -7.50132973606906e-27 -2.23736940495033e-15 -1192 1.391e-09 -5.47796789466054e-27 -1.81649078115238e-15 -1193 1.392e-09 -3.85402304911293e-27 -1.43858753129477e-15 -1194 1.393e-09 -2.58636347130053e-27 -1.10397236375851e-15 -1195 1.394e-09 -1.63154472470503e-27 -8.12957986924507e-16 -1196 1.395e-09 -9.45809664403731e-28 -5.65857109173729e-16 -1197 1.396e-09 -4.85088437198839e-28 -3.62982438886908e-16 -1198 1.397e-09 -2.04998481358887e-28 -2.0464668444528e-16 -1199 1.398e-09 -6.08445269008325e-29 -9.11625542296734e-17 -1200 1.399e-09 -7.61859536671889e-30 -2.2842756620869e-17 -1201 1.4e-09 0 0 -# Pair potential lj/relres for atom types 2 2: i,r,energy,force - -LJ22 -N 1201 R 2e-10 1.4e-09 - -1 2e-10 9.88269604379597e-18 5.98534806948539e-07 -2 2.01e-10 9.30324706595894e-18 5.6080315613687e-07 -3 2.02e-10 8.76024189798083e-18 5.25615510535642e-07 -4 2.03e-10 8.25122910423975e-18 4.92789150623337e-07 -5 2.04e-10 7.77393290854382e-18 4.62155281669102e-07 -6 2.05e-10 7.32623983858089e-18 4.33557911876774e-07 -7 2.06e-10 6.90618644386506e-18 4.06852825761127e-07 -8 2.07e-10 6.51194799626374e-18 3.81906644264127e-07 -9 2.08e-10 6.14182809027717e-18 3.58595963912289e-07 -10 2.09e-10 5.79424906757756e-18 3.36806568032163e-07 -11 2.1e-10 5.46774319696924e-18 3.16432703687305e-07 -12 2.11e-10 5.16094454697078e-18 2.97376418583892e-07 -13 2.12e-10 4.87258149370508e-18 2.79546952719763e-07 -14 2.13e-10 4.60146981176573e-18 2.62860180028667e-07 -15 2.14e-10 4.34650630025698e-18 2.47238095703015e-07 -16 2.15e-10 4.1066629003229e-18 2.3260834526897e-07 -17 2.16e-10 3.8809812642277e-18 2.18903791841289e-07 -18 2.17e-10 3.66856773945896e-18 2.06062118305649e-07 -19 2.18e-10 3.46858873443031e-18 1.9402546146648e-07 -20 2.19e-10 3.28026643518831e-18 1.82740075461533e-07 -21 2.2e-10 3.10287484510574e-18 1.72156021983174e-07 -22 2.21e-10 2.93573612189348e-18 1.62226885063084e-07 -23 2.22e-10 2.77821718840642e-18 1.52909508373746e-07 -24 2.23e-10 2.62972659567472e-18 1.44163753178826e-07 -25 2.24e-10 2.48971161837738e-18 1.35952275226929e-07 -26 2.25e-10 2.35765556460517e-18 1.28240319030828e-07 -27 2.26e-10 2.23307528325007e-18 1.20995528108536e-07 -28 2.27e-10 2.11551885371976e-18 1.14187769884785e-07 -29 2.28e-10 2.00456344392082e-18 1.07788974062648e-07 -30 2.29e-10 1.89981332359278e-18 1.01772983376345e-07 -31 2.3e-10 1.80089802111787e-18 9.6115415728528e-08 -32 2.31e-10 1.70747061288469e-18 9.0793536799431e-08 -33 2.32e-10 1.6192061351581e-18 8.57861422919589e-08 -34 2.33e-10 1.53580010920809e-18 8.10734490467107e-08 -35 2.34e-10 1.4569671711836e-18 7.66369943247688e-08 -36 2.35e-10 1.38243979889035e-18 7.24595426143399e-08 -37 2.36e-10 1.31196712824823e-18 6.85249993705466e-08 -38 2.37e-10 1.24531385277025e-18 6.48183311462724e-08 -39 2.38e-10 1.18225919992407e-18 6.13254916163957e-08 -40 2.39e-10 1.12259597871472e-18 5.80333530383664e-08 -41 2.4e-10 1.06612969326502e-18 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-4.61873183035111e-14 -1124 1.323e-09 -1.22001990989975e-24 -4.51351936969154e-14 -1125 1.324e-09 -1.17540713632011e-24 -4.40918229433574e-14 -1126 1.325e-09 -1.1318333040401e-24 -4.30573321086174e-14 -1127 1.326e-09 -1.089289470108e-24 -4.20318472584764e-14 -1128 1.327e-09 -1.04776656550636e-24 -4.10154944587155e-14 -1129 1.328e-09 -1.00725539515185e-24 -4.00083997751149e-14 -1130 1.329e-09 -9.67746637895473e-25 -3.90106892734559e-14 -1131 1.33e-09 -9.29230846522369e-25 -3.80224890195189e-14 -1132 1.331e-09 -8.91698447751937e-25 -3.70439250790851e-14 -1133 1.332e-09 -8.55139742237768e-25 -3.60751235179348e-14 -1134 1.333e-09 -8.19544904567704e-25 -3.51162104018492e-14 -1135 1.334e-09 -7.84903983263793e-25 -3.4167311796609e-14 -1136 1.335e-09 -7.51206900782283e-25 -3.32285537679948e-14 -1137 1.336e-09 -7.18443453513662e-25 -3.23000623817877e-14 -1138 1.337e-09 -6.86603311782643e-25 -3.13819637037682e-14 -1139 1.338e-09 -6.55676019848139e-25 -3.04743837997173e-14 -1140 1.339e-09 -6.2565099590329e-25 -2.95774487354158e-14 -1141 1.34e-09 -5.96517532075468e-25 -2.86912845766442e-14 -1142 1.341e-09 -5.68264794426236e-25 -2.78160173891837e-14 -1143 1.342e-09 -5.40881822951402e-25 -2.69517732388147e-14 -1144 1.343e-09 -5.14357531580985e-25 -2.60986781913183e-14 -1145 1.344e-09 -4.88680708179213e-25 -2.5256858312475e-14 -1146 1.345e-09 -4.63840014544559e-25 -2.4426439668066e-14 -1147 1.346e-09 -4.39823986409675e-25 -2.36075483238717e-14 -1148 1.347e-09 -4.16621033441473e-25 -2.2800310345673e-14 -1149 1.348e-09 -3.94219439241078e-25 -2.20048517992509e-14 -1150 1.349e-09 -3.72607361343786e-25 -2.12212987503859e-14 -1151 1.35e-09 -3.51772831219188e-25 -2.0449777264859e-14 -1152 1.351e-09 -3.31703754271032e-25 -1.96904134084509e-14 -1153 1.352e-09 -3.12387909837317e-25 -1.89433332469423e-14 -1154 1.353e-09 -2.93812951190255e-25 -1.82086628461143e-14 -1155 1.354e-09 -2.75966405536265e-25 -1.74865282717473e-14 -1156 1.355e-09 -2.58835674016018e-25 -1.67770555896225e-14 -1157 1.356e-09 -2.42408031704344e-25 -1.60803708655204e-14 -1158 1.357e-09 -2.26670627610369e-25 -1.53966001652219e-14 -1159 1.358e-09 -2.1161048467738e-25 -1.47258695545076e-14 -1160 1.359e-09 -1.97214499782906e-25 -1.40683050991585e-14 -1161 1.36e-09 -1.83469443738683e-25 -1.34240328649555e-14 -1162 1.361e-09 -1.70361961290677e-25 -1.2793178917679e-14 -1163 1.362e-09 -1.57878571119091e-25 -1.21758693231103e-14 -1164 1.363e-09 -1.46005665838293e-25 -1.15722301470297e-14 -1165 1.364e-09 -1.34729511996938e-25 -1.09823874552183e-14 -1166 1.365e-09 -1.24036250077846e-25 -1.04064673134568e-14 -1167 1.366e-09 -1.13911894498077e-25 -9.84459578752594e-15 -1168 1.367e-09 -1.04342333608922e-25 -9.29689894320668e-15 -1169 1.368e-09 -9.53133296958688e-26 -8.76350284627962e-15 -1170 1.369e-09 -8.6810518978641e-26 -8.2445335625257e-15 -1171 1.37e-09 -7.88194116111623e-26 -7.74011715772555e-15 -1172 1.371e-09 -7.13253916816063e-26 -7.25037969766017e-15 -1173 1.372e-09 -6.43137172123401e-26 -6.77544724811016e-15 -1174 1.373e-09 -5.77695201599657e-26 -6.31544587485647e-15 -1175 1.374e-09 -5.16778064152696e-26 -5.87050164367982e-15 -1176 1.375e-09 -4.60234558033114e-26 -5.44074062036091e-15 -1177 1.376e-09 -4.07912220833324e-26 -5.02628887068072e-15 -1178 1.377e-09 -3.59657329488087e-26 -4.62727246041984e-15 -1179 1.378e-09 -3.15314900274304e-26 -4.24381745535924e-15 -1180 1.379e-09 -2.74728688810991e-26 -3.87604992127958e-15 -1181 1.38e-09 -2.37741190059478e-26 -3.52409592396165e-15 -1182 1.381e-09 -2.04193638323269e-26 -3.18808152918645e-15 -1183 1.382e-09 -1.73926007248036e-26 -2.86813280273451e-15 -1184 1.383e-09 -1.46777009821565e-26 -2.5643758103868e-15 -1185 1.384e-09 -1.22584098373989e-26 -2.27693661792402e-15 -1186 1.385e-09 -1.01183464577492e-26 -2.00594129112701e-15 -1187 1.386e-09 -8.24100394466383e-27 -1.75151589577645e-15 -1188 1.387e-09 -6.60974933378954e-27 -1.51378649765332e-15 -1189 1.388e-09 -5.20782359501966e-27 -1.29287916253829e-15 -1190 1.389e-09 -4.01834163245284e-27 -1.08891995621218e-15 -1191 1.39e-09 -3.02429228441362e-27 -9.02034944455781e-16 -1192 1.391e-09 -2.20853832342012e-27 -7.3235019304987e-16 -1193 1.392e-09 -1.55381645625748e-27 -5.79991767775288e-16 -1194 1.393e-09 -1.04273732390735e-27 -4.45085734412774e-16 -1195 1.394e-09 -6.57785501536157e-28 -3.27758158743095e-16 -1196 1.395e-09 -3.81319498592026e-28 -2.28135106547142e-16 -1197 1.396e-09 -1.95571758696101e-28 -1.46342643605606e-16 -1198 1.397e-09 -8.26486597042342e-29 -8.25068356993524e-17 -1199 1.398e-09 -2.45305136893544e-29 -3.67537486091481e-17 -1200 1.399e-09 -3.07156695028762e-30 -9.20944811578374e-18 -1201 1.4e-09 0 0 -# Pair potential lj/relres for atom types 1 2: i,r,energy,force - -LJ12 -N 1201 R 2e-10 1.4e-09 - -1 2e-10 5.45289621544426e-18 3.30576363757515e-07 -2 2.01e-10 5.13286488601197e-18 3.09729445456153e-07 -3 2.02e-10 4.83296880906813e-18 2.90288352424846e-07 -4 2.03e-10 4.55185331852495e-18 2.72152103611059e-07 -5 2.04e-10 4.28826082733052e-18 2.55227414001288e-07 -6 2.05e-10 4.04102344605138e-18 2.3942807456672e-07 -7 2.06e-10 3.8090561947805e-18 2.24674384845168e-07 -8 2.07e-10 3.59135075812007e-18 2.10892633465475e-07 -9 2.08e-10 3.38696973745873e-18 1.98014622359007e-07 -10 2.09e-10 3.19504135881741e-18 1.85977230798616e-07 -11 2.1e-10 3.01475459821577e-18 1.74722015762674e-07 -12 2.11e-10 2.84535468984945e-18 1.64194845444459e-07 -13 2.12e-10 2.6861389854002e-18 1.54345563018827e-07 -14 2.13e-10 2.53645313555433e-18 1.45127678041718e-07 -15 2.14e-10 2.39568756730879e-18 1.36498083096601e-07 -16 2.15e-10 2.26327423291993e-18 1.28416793517765e-07 -17 2.16e-10 2.13868360842101e-18 1.20846708215855e-07 -18 2.17e-10 2.02142192151887e-18 1.13753389808042e-07 -19 2.18e-10 1.91102859039661e-18 1.07104862415717e-07 -20 2.19e-10 1.80707385651203e-18 1.00871425638045e-07 -21 2.2e-10 1.70915659590624e-18 9.50254833416906e-08 -22 2.21e-10 1.6169022948358e-18 8.95413860268152e-08 -23 2.22e-10 1.52996117672636e-18 8.43952856381337e-08 -24 2.23e-10 1.44800646852668e-18 7.95650017886377e-08 -25 2.24e-10 1.37073279552898e-18 7.50298984533121e-08 -26 2.25e-10 1.29785469462242e-18 7.07707702717804e-08 -27 2.26e-10 1.2291052367704e-18 6.67697376730262e-08 -28 2.27e-10 1.16423475025434e-18 6.3010150102865e-08 -29 2.28e-10 1.1030096369152e-18 5.94764966963034e-08 -30 2.29e-10 1.04521127425316e-18 5.61543237929075e-08 -31 2.3e-10 9.9063499682195e-19 5.30301587442917e-08 -32 2.31e-10 9.39089150881644e-19 5.00914395093241e-08 -33 2.32e-10 8.90394216756576e-19 4.73264495750209e-08 -34 2.33e-10 8.44381993787412e-19 4.47242577797608e-08 -35 2.34e-10 8.00894843171966e-19 4.22746626507253e-08 -36 2.35e-10 7.59784984360992e-19 3.99681408996714e-08 -37 2.36e-10 7.20913841016251e-19 3.77957997505553e-08 -38 2.37e-10 6.84151432850918e-19 3.57493327993885e-08 -39 2.38e-10 6.49375809959581e-19 3.38209791312668e-08 -40 2.39e-10 6.16472526508783e-19 3.20034854419645e-08 -41 2.4e-10 5.85334150901168e-19 3.0290070932017e-08 -42 2.41e-10 5.55859809748934e-19 2.86743947600099e-08 -43 2.42e-10 5.27954763196751e-19 2.71505258589891e-08 -44 2.43e-10 5.01530009322483e-19 2.57129149356535e-08 -45 2.44e-10 4.7650191551702e-19 2.43563684864223e-08 -46 2.45e-10 4.52791874903744e-19 2.3076024677683e-08 -47 2.46e-10 4.30325986004713e-19 2.18673309496483e-08 -48 2.47e-10 4.09034753995557e-19 2.07260232143598e-08 -49 2.48e-10 3.88852812015406e-19 1.96481065285711e-08 -50 2.49e-10 3.69718661112643e-19 1.86298371315959e-08 -51 2.5e-10 3.51574427512899e-19 1.76677057467958e-08 -52 2.51e-10 3.34365635992983e-19 1.67584220532661e-08 -53 2.52e-10 3.18040998234225e-19 1.58989002415212e-08 -54 2.53e-10 3.02552215111542e-19 1.50862455736402e-08 -55 2.54e-10 2.87853791950959e-19 1.43177418744491e-08 -56 2.55e-10 2.73902865858903e-19 1.35908398859443e-08 -57 2.56e-10 2.60659044291749e-19 1.29031464223375e-08 -58 2.57e-10 2.48084254094306e-19 1.22524142678636e-08 -59 2.58e-10 2.36142600291564e-19 1.16365327638779e-08 -60 2.59e-10 2.24800233969462e-19 1.10535190358043e-08 -61 2.6e-10 2.14025228627983e-19 1.05015098142144e-08 -62 2.61e-10 2.0378746443385e-19 9.97875380774163e-09 -63 2.62e-10 1.94058519840838e-19 9.48360458869228e-09 -64 2.63e-10 1.84811570083324e-19 9.01451395512572e-09 -65 2.64e-10 1.7602129208362e-19 8.57002573585911e-09 -66 2.65e-10 1.67663775345863e-19 8.14877000732872e-09 -67 2.66e-10 1.59716438439214e-19 7.7494576935249e-09 -68 2.67e-10 1.5215795070078e-19 7.3708755223263e-09 -69 2.68e-10 1.44968158814373e-19 7.01188131350679e-09 -70 2.69e-10 1.38128017945067e-19 6.67139957548714e-09 -71 2.7e-10 1.31619527131536e-19 6.34841738956532e-09 -72 2.71e-10 1.25425668658726e-19 6.04198056189526e-09 -73 2.72e-10 1.19530351152345e-19 5.75119002490358e-09 -74 2.73e-10 1.13918356154358e-19 5.47519847114698e-09 -75 2.74e-10 1.08575287955025e-19 5.21320720382711e-09 -76 2.75e-10 1.03487526472251e-19 4.96446318930397e-09 -77 2.76e-10 9.86421829831387e-20 4.7282562979883e-09 -78 2.77e-10 9.40270585257693e-20 4.50391672095666e-09 -79 2.78e-10 8.96306048014458e-20 4.29081255052444e-09 -80 2.79e-10 8.54418874189759e-20 4.088347513838e-09 -81 2.8e-10 8.14505513331194e-20 3.89595884931197e-09 -82 2.81e-10 7.76467883391496e-20 3.71311531644784e-09 -83 2.82e-10 7.40213064946017e-20 3.53931533022671e-09 -84 2.83e-10 7.05653013477791e-20 3.37408521187923e-09 -85 2.84e-10 6.72704288605048e-20 3.21697754840112e-09 -86 2.85e-10 6.41287799199656e-20 3.06756965370778e-09 -87 2.86e-10 6.11328563413606e-20 2.92546212480799e-09 -88 2.87e-10 5.82755482694538e-20 2.79027748682916e-09 -89 2.88e-10 5.55501128930866e-20 2.66165892114643e-09 -90 2.89e-10 5.29501543922589e-20 2.53926907125747e-09 -91 2.9e-10 5.04696050425572e-20 2.42278892140736e-09 -92 2.91e-10 4.81027074065376e-20 2.31191674330452e-09 -93 2.92e-10 4.58439975461708e-20 2.20636710658138e-09 -94 2.93e-10 4.36882891946561e-20 2.10586994894455e-09 -95 2.94e-10 4.16306588298268e-20 2.01016970222972e-09 -96 2.95e-10 3.9666431595032e-20 1.91902447082806e-09 -97 2.96e-10 3.7791168016789e-20 1.83220525918536e-09 -98 2.97e-10 3.6000651471693e-20 1.74949524529254e-09 -99 2.98e-10 3.4290876358048e-20 1.67068909728962e-09 -100 2.99e-10 3.26580369304657e-20 1.59559233049365e-09 -101 3e-10 3.1098516758277e-20 1.52402070233712e-09 -102 3.01e-10 2.96088787710375e-20 1.45579964286752e-09 -103 3.02e-10 2.81858558566727e-20 1.39076371861098e-09 -104 3.03e-10 2.682634197994e-20 1.32875612774553e-09 -105 3.04e-10 2.55273837908685e-20 1.26962822466216e-09 -106 3.05e-10 2.42861726946982e-20 1.21323907211541e-09 -107 3.06e-10 2.31000373565791e-20 1.15945501928082e-09 -108 3.07e-10 2.19664366159206e-20 1.10814930414388e-09 -109 3.08e-10 2.08829527868047e-20 1.059201678746e-09 -110 3.09e-10 1.98472853223029e-20 1.01249805590625e-09 -111 3.1e-10 1.88572448218773e-20 9.67930176125531e-10 -112 3.11e-10 1.79107473622938e-20 9.25395293461238e-10 -113 3.12e-10 1.70058091336512e-20 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-6.32854943561723e-27 -1.71495681544763e-15 -1191 1.39e-09 -4.763005746109e-27 -1.4206288369433e-15 -1192 1.391e-09 -3.47826212345289e-27 -1.15338977327578e-15 -1193 1.392e-09 -2.44713037817641e-27 -9.13438173730388e-16 -1194 1.393e-09 -1.64222377151807e-27 -7.00972587592361e-16 -1195 1.394e-09 -1.03595701543332e-27 -5.16191564147015e-16 -1196 1.395e-09 -6.00546272565102e-28 -3.59293652679815e-16 -1197 1.396e-09 -3.08009156308566e-28 -2.30477402475924e-16 -1198 1.397e-09 -1.30164730758121e-28 -1.29941362820708e-16 -1199 1.398e-09 -3.86335107309702e-29 -5.78840829993794e-17 -1200 1.399e-09 -4.83746172596259e-30 -1.45041122974057e-17 -1201 1.4e-09 0 0 From 1cbb37b92c5604d9239edd9d31769af4f445dbf2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 9 Feb 2021 08:42:31 -0500 Subject: [PATCH 022/731] clean up input and replace log with logs following LAMMPS conventions --- examples/relres/in.22DMH.relres | 26 ++-- ....relres => log.09Feb21.22DMH.relres.g++.1} | 66 +++++----- .../relres/log.09Feb21.22DMH.relres.g++.4 | 117 ++++++++++++++++++ 3 files changed, 161 insertions(+), 48 deletions(-) rename examples/relres/{log.relres => log.09Feb21.22DMH.relres.g++.1} (63%) create mode 100644 examples/relres/log.09Feb21.22DMH.relres.g++.4 diff --git a/examples/relres/in.22DMH.relres b/examples/relres/in.22DMH.relres index 1c0d44433e..26e2d933e6 100644 --- a/examples/relres/in.22DMH.relres +++ b/examples/relres/in.22DMH.relres @@ -5,17 +5,17 @@ dielectric 1 special_bonds lj/coul 0.0 0.0 0.5 pair_style lj/relres 0.675e-9 .725e-9 1.2e-9 1.4e-9 -bond_style harmonic -angle_style harmonic -dihedral_style fourier +bond_style harmonic +angle_style harmonic +dihedral_style fourier read_data Data.22DMH.in.relres -pair_coeff 6 6 1.21585e-21 0.3905e-9 0 0.3905e-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 -pair_coeff 4 4 0.819828e-21 0.3905e-9 0 0.3905e-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 -pair_coeff 2 2 0.819828e-21 0.3905e-9 8.48872E-21 0.3905E-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 -pair_coeff 5 5 1.00742E-21 0.396E-9 0 0.396E-9 -pair_coeff 3 3 0.819828e-21 0.3905e-9 0 0.3905e-9 -pair_coeff 1 1 0.347385E-21 0.38E-9 20.2372E-21 0.39309E-9 -pair_modify shift yes +pair_coeff 6 6 1.21585e-21 0.3905e-9 0 0.3905e-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 +pair_coeff 4 4 0.819828e-21 0.3905e-9 0 0.3905e-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 +pair_coeff 2 2 0.819828e-21 0.3905e-9 8.48872E-21 0.3905E-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 +pair_coeff 5 5 1.00742E-21 0.396E-9 0 0.396E-9 +pair_coeff 3 3 0.819828e-21 0.3905e-9 0 0.3905e-9 +pair_coeff 1 1 0.347385E-21 0.38E-9 20.2372E-21 0.39309E-9 +pair_modify shift yes neighbor 2.0e-10 bin neigh_modify every 2 delay 4 check yes @@ -26,6 +26,6 @@ fix 2 all nvt temp 290 290 2.0e-13 run 1000 #write_data Data.22DMH.out.relres pair ij -pair_write 1 1 1201 r 0.2e-9 1.4e-9 potential.relres LJ11 -pair_write 2 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ22 -pair_write 1 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ12 +#pair_write 1 1 1201 r 0.2e-9 1.4e-9 potential.relres LJ11 +#pair_write 2 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ22 +#pair_write 1 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ12 diff --git a/examples/relres/log.relres b/examples/relres/log.09Feb21.22DMH.relres.g++.1 similarity index 63% rename from examples/relres/log.relres rename to examples/relres/log.09Feb21.22DMH.relres.g++.1 index e723ed0020..da3368e6e0 100644 --- a/examples/relres/log.relres +++ b/examples/relres/log.09Feb21.22DMH.relres.g++.1 @@ -1,5 +1,4 @@ LAMMPS (24 Dec 2020) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task units si atom_style molecular @@ -10,11 +9,11 @@ special_bonds lj/coul 0.0 0.0 0.5 pair_style lj/relres 0.675e-9 .725e-9 1.2e-9 1.4e-9 bond_style harmonic angle_style harmonic -dihedral_style fourier +dihedral_style fourier read_data Data.22DMH.in.relres Reading data file ... orthogonal box = (3.7421629e-10 3.7421629e-10 3.7421629e-10) to (6.8257837e-09 6.8257837e-09 6.8257837e-09) - 1 by 1 by 2 MPI processor grid + 1 by 1 by 1 MPI processor grid reading atoms ... 8000 atoms reading velocities ... @@ -38,15 +37,15 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-3 neighbors 5 = max # of 1-4 neighbors 7 = max # of special neighbors - special bonds CPU = 0.003 seconds - read_data CPU = 0.062 seconds -pair_coeff 6 6 1.21585e-21 0.3905e-9 0 0.3905e-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 -pair_coeff 4 4 0.819828e-21 0.3905e-9 0 0.3905e-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 -pair_coeff 2 2 0.819828e-21 0.3905e-9 8.48872E-21 0.3905E-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 -pair_coeff 5 5 1.00742E-21 0.396E-9 0 0.396E-9 -pair_coeff 3 3 0.819828e-21 0.3905e-9 0 0.3905e-9 -pair_coeff 1 1 0.347385E-21 0.38E-9 20.2372E-21 0.39309E-9 -pair_modify shift yes + special bonds CPU = 0.019 seconds + read_data CPU = 0.168 seconds +pair_coeff 6 6 1.21585e-21 0.3905e-9 0 0.3905e-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 +pair_coeff 4 4 0.819828e-21 0.3905e-9 0 0.3905e-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 +pair_coeff 2 2 0.819828e-21 0.3905e-9 8.48872E-21 0.3905E-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 +pair_coeff 5 5 1.00742E-21 0.396E-9 0 0.396E-9 +pair_coeff 3 3 0.819828e-21 0.3905e-9 0 0.3905e-9 +pair_coeff 1 1 0.347385E-21 0.38E-9 20.2372E-21 0.39309E-9 +pair_modify shift yes neighbor 2.0e-10 bin neigh_modify every 2 delay 4 check yes @@ -68,7 +67,7 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 19.53 | 19.53 | 19.53 Mbytes +Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume 0 286.85659 -21390710 2.6345656e-17 4.7519899e-17 7.3865555e-17 -3.3260066e-17 5.9605722e-17 2.685318e-25 100 292.25165 10716172 2.5245584e-17 4.841363e-17 7.3659214e-17 -3.2561964e-17 5.7807548e-17 2.685318e-25 @@ -81,27 +80,27 @@ Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume 800 293.01243 38119194 2.3163674e-17 4.8539659e-17 7.1703333e-17 -3.3641284e-17 5.6804958e-17 2.685318e-25 900 289.1191 32514067 2.3608264e-17 4.7894701e-17 7.1502965e-17 -3.3787865e-17 5.7396129e-17 2.685318e-25 1000 292.45834 -714652.68 2.2885394e-17 4.8447871e-17 7.1333265e-17 -3.3864138e-17 5.6749532e-17 2.685318e-25 -Loop time of 7.07676 on 2 procs for 1000 steps with 8000 atoms +Loop time of 20.1906 on 1 procs for 1000 steps with 8000 atoms -99.7% CPU use with 2 MPI tasks x 1 OpenMP threads +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 | 5.1275 | 5.1852 | 5.243 | 2.5 | 73.27 -Bond | 1.0056 | 1.0072 | 1.0087 | 0.2 | 14.23 -Neigh | 0.38261 | 0.38263 | 0.38266 | 0.0 | 5.41 -Comm | 0.25513 | 0.31266 | 0.37018 | 10.3 | 4.42 -Output | 0.00042391 | 0.00044036 | 0.00045681 | 0.0 | 0.01 -Modify | 0.14501 | 0.14643 | 0.14785 | 0.4 | 2.07 -Other | | 0.04219 | | | 0.60 +Pair | 15.751 | 15.751 | 15.751 | 0.0 | 78.01 +Bond | 1.7612 | 1.7612 | 1.7612 | 0.0 | 8.72 +Neigh | 1.4937 | 1.4937 | 1.4937 | 0.0 | 7.40 +Comm | 0.404 | 0.404 | 0.404 | 0.0 | 2.00 +Output | 0.0013139 | 0.0013139 | 0.0013139 | 0.0 | 0.01 +Modify | 0.72282 | 0.72282 | 0.72282 | 0.0 | 3.58 +Other | | 0.05691 | | | 0.28 -Nlocal: 4000.00 ave 4000 max 4000 min -Histogram: 2 0 0 0 0 0 0 0 0 0 -Nghost: 13887.5 ave 13896 max 13879 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Neighs: 217142.0 ave 217471 max 216812 min -Histogram: 1 0 0 0 0 0 0 0 0 1 +Nlocal: 8000.00 ave 8000 max 8000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 18912.0 ave 18912 max 18912 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 434283.0 ave 434283 max 434283 min +Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434283 Ave neighs/atom = 54.285375 @@ -109,13 +108,10 @@ Ave special neighs/atom = 5.2500000 Neighbor list builds = 13 Dangerous builds = 0 #write_data Data.22DMH.out.relres pair ij -pair_write 1 1 1201 r 0.2e-9 1.4e-9 potential.relres LJ11 -Creating table file potential.relres with DATE: 2021-02-05 -pair_write 2 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ22 -Appending to table file potential.relres with DATE: 2021-02-05 -pair_write 1 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ12 -Appending to table file potential.relres with DATE: 2021-02-05 +#pair_write 1 1 1201 r 0.2e-9 1.4e-9 potential.relres LJ11 +#pair_write 2 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ22 +#pair_write 1 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ12 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:07 +Total wall time: 0:00:20 diff --git a/examples/relres/log.09Feb21.22DMH.relres.g++.4 b/examples/relres/log.09Feb21.22DMH.relres.g++.4 new file mode 100644 index 0000000000..969b47463a --- /dev/null +++ b/examples/relres/log.09Feb21.22DMH.relres.g++.4 @@ -0,0 +1,117 @@ +LAMMPS (24 Dec 2020) + using 1 OpenMP thread(s) per MPI task +units si +atom_style molecular +boundary p p p +dielectric 1 +special_bonds lj/coul 0.0 0.0 0.5 + +pair_style lj/relres 0.675e-9 .725e-9 1.2e-9 1.4e-9 +bond_style harmonic +angle_style harmonic +dihedral_style fourier +read_data Data.22DMH.in.relres +Reading data file ... + orthogonal box = (3.7421629e-10 3.7421629e-10 3.7421629e-10) to (6.8257837e-09 6.8257837e-09 6.8257837e-09) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 8000 atoms + reading velocities ... + 8000 velocities + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 3 = max dihedrals/atom + reading bonds ... + 7000 bonds + reading angles ... + 9000 angles + reading dihedrals ... + 5000 dihedrals +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0.5 + special bond factors coul: 0 0 0.5 + 4 = max # of 1-2 neighbors + 4 = max # of 1-3 neighbors + 5 = max # of 1-4 neighbors + 7 = max # of special neighbors + special bonds CPU = 0.010 seconds + read_data CPU = 0.145 seconds +pair_coeff 6 6 1.21585e-21 0.3905e-9 0 0.3905e-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 +pair_coeff 4 4 0.819828e-21 0.3905e-9 0 0.3905e-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 +pair_coeff 2 2 0.819828e-21 0.3905e-9 8.48872E-21 0.3905E-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 +pair_coeff 5 5 1.00742E-21 0.396E-9 0 0.396E-9 +pair_coeff 3 3 0.819828e-21 0.3905e-9 0 0.3905e-9 +pair_coeff 1 1 0.347385E-21 0.38E-9 20.2372E-21 0.39309E-9 +pair_modify shift yes +neighbor 2.0e-10 bin +neigh_modify every 2 delay 4 check yes + +timestep 1.0e-15 +thermo 100 +thermo_style custom step temp press pe ke etotal epair emol vol +fix 2 all nvt temp 290 290 2.0e-13 + +run 1000 +Neighbor list info ... + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.6e-09 + ghost atom cutoff = 1.6e-09 + binsize = 8e-10, bins = 9 9 9 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/relres, 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) = 10.33 | 10.33 | 10.34 Mbytes +Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume + 0 286.85659 -21390710 2.6345656e-17 4.7519899e-17 7.3865555e-17 -3.3260066e-17 5.9605722e-17 2.685318e-25 + 100 292.25165 10716172 2.5245584e-17 4.841363e-17 7.3659214e-17 -3.2561964e-17 5.7807548e-17 2.685318e-25 + 200 291.6011 48774461 2.4897987e-17 4.8305863e-17 7.320385e-17 -3.3268705e-17 5.8166692e-17 2.685318e-25 + 300 291.50656 37655969 2.4389062e-17 4.8290201e-17 7.2679262e-17 -3.3428236e-17 5.7817297e-17 2.685318e-25 + 400 287.23427 25920755 2.4747225e-17 4.7582464e-17 7.2329689e-17 -3.3065908e-17 5.7813133e-17 2.685318e-25 + 500 288.56911 -9297451 2.4379025e-17 4.7803591e-17 7.2182615e-17 -3.3515426e-17 5.7894451e-17 2.685318e-25 + 600 291.82949 20083719 2.3686904e-17 4.8343696e-17 7.2030599e-17 -3.3468666e-17 5.7155569e-17 2.685318e-25 + 700 290.64445 60535932 2.3704156e-17 4.8147386e-17 7.1851542e-17 -3.3299994e-17 5.700415e-17 2.685318e-25 + 800 293.01243 38119194 2.3163674e-17 4.8539659e-17 7.1703333e-17 -3.3641284e-17 5.6804958e-17 2.685318e-25 + 900 289.1191 32514067 2.3608264e-17 4.7894701e-17 7.1502965e-17 -3.3787865e-17 5.7396129e-17 2.685318e-25 + 1000 292.45834 -714652.68 2.2885394e-17 4.8447871e-17 7.1333265e-17 -3.3864138e-17 5.6749532e-17 2.685318e-25 +Loop time of 5.79033 on 4 procs for 1000 steps with 8000 atoms + +97.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.0309 | 4.0713 | 4.1247 | 1.7 | 70.31 +Bond | 0.45193 | 0.46562 | 0.49307 | 2.4 | 8.04 +Neigh | 0.40834 | 0.40848 | 0.40871 | 0.0 | 7.05 +Comm | 0.48313 | 0.56787 | 0.60777 | 6.6 | 9.81 +Output | 0.00049329 | 0.0010571 | 0.0020971 | 1.9 | 0.02 +Modify | 0.22813 | 0.25523 | 0.27164 | 3.2 | 4.41 +Other | | 0.02078 | | | 0.36 + +Nlocal: 2000.00 ave 2013 max 1987 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Nghost: 9887.00 ave 9898 max 9865 min +Histogram: 1 0 0 0 0 0 0 1 1 1 +Neighs: 108571.0 ave 110054 max 107417 min +Histogram: 1 0 0 1 1 0 0 0 0 1 + +Total # of neighbors = 434283 +Ave neighs/atom = 54.285375 +Ave special neighs/atom = 5.2500000 +Neighbor list builds = 13 +Dangerous builds = 0 +#write_data Data.22DMH.out.relres pair ij +#pair_write 1 1 1201 r 0.2e-9 1.4e-9 potential.relres LJ11 +#pair_write 2 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ22 +#pair_write 1 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ12 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:06 From 23acba4184a5417e518ab6a921a649bcca455ac0 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 9 Feb 2021 08:42:47 -0500 Subject: [PATCH 023/731] add simple pair style unit test input --- .../tests/atomic-pair-lj_relres.yaml | 89 +++++++++++++++++++ 1 file changed, 89 insertions(+) create mode 100644 unittest/force-styles/tests/atomic-pair-lj_relres.yaml diff --git a/unittest/force-styles/tests/atomic-pair-lj_relres.yaml b/unittest/force-styles/tests/atomic-pair-lj_relres.yaml new file mode 100644 index 0000000000..b4c1667fe2 --- /dev/null +++ b/unittest/force-styles/tests/atomic-pair-lj_relres.yaml @@ -0,0 +1,89 @@ +--- +lammps_version: 24 Dec 2020 +date_generated: Tue Feb 9 08:39:39 202 +epsilon: 5e-13 +prerequisites: ! | + pair born +pre_commands: ! "" +post_commands: ! "" +input_file: in.metal +pair_style: lj/relres 4.0 5.0 7.0 8.0 +pair_coeff: ! | + * * 0.00121585 3.905 0 3.905 +extract: ! "" +natoms: 32 +init_vdwl: 279.301128838099 +init_coul: 0 +init_stress: ! |2- + 1.1885934977369029e+03 1.1647547562790007e+03 1.0948729746210463e+03 6.8495746239060011e+01 -3.1667132181107065e+00 -3.0318166070296655e+01 +init_forces: ! |2 + 1 1.1259860244845463e-01 1.5003317088095713e+01 3.7154430714556219e+00 + 2 -3.9368024395356986e+00 -1.5797220942893972e+01 9.8265662963417881e+00 + 3 -9.8212699008873425e+00 4.5398978625491061e+01 -1.1984568800555655e+01 + 4 3.8626233021738514e+00 -2.2369702572405821e+00 -9.8658077712180106e+00 + 5 1.7420648978650320e+01 3.5004231190152268e+01 5.4596445743209374e+00 + 6 9.1356889683770870e+00 4.9835513144100938e+00 -2.4129298081437955e+00 + 7 -1.5766768839612466e+01 2.0974719533402542e+01 -2.6144681390006244e+00 + 8 -1.5182645210371469e+01 -1.2451871000131300e+01 1.1636061163818402e+01 + 9 3.8082126567375045e+00 -1.0908091753760990e+01 -6.1448610189639936e+00 + 10 -1.0396126916042991e+01 -3.8365689481055796e+01 -2.5800564006425752e+01 + 11 -7.9543916966340316e+00 -1.0117090826823723e+01 9.0616486847452755e+00 + 12 9.1242312058709949e+00 -2.0897462328919630e+01 -1.2962762839713815e+00 + 13 -4.5914501889192598e+00 4.6106950760606091e+00 -1.0001096242731165e+01 + 14 1.2749278744692543e+01 -3.9972702625431760e+00 1.6639443150862100e+01 + 15 -6.5962342399480844e+00 6.6162838968023268e+00 -5.6424120373894500e+00 + 16 2.4351596067260029e+01 -2.0415015871956605e+01 8.4819186481699997e+00 + 17 1.0298918135638980e+01 2.9546934223074803e+01 -1.9336066774578242e+00 + 18 -3.7194932178599629e+01 -1.1030335938215714e+01 -1.6710210731065885e+01 + 19 -3.9497201948360157e+01 -2.2552418439254399e+01 8.0703942921434528e+00 + 20 4.7861644722624073e+00 3.9745927005333681e+00 -7.5617683824635717e+00 + 21 3.8528333855376594e+01 1.3520822456695713e+01 8.5245210870630039e-01 + 22 1.1074801722494854e+00 -1.6208305134867246e+01 -3.0970826045657045e+00 + 23 1.4114048975873473e+01 3.1494345809033138e+01 -1.8143188570157228e+01 + 24 3.3881460297964118e+01 2.4369665941184302e+01 2.0077630033355778e+01 + 25 1.4753417786759266e+01 -1.6820877058240002e-01 -1.0356970984594614e+01 + 26 -1.4396545720357624e+01 -3.8109420812573923e+01 3.1516759265834466e+01 + 27 1.1458917123968050e+01 -2.7659010139889286e+00 -6.0225457327424792e-01 + 28 8.6836234179545713e-01 1.3711173416808574e+01 1.7060812946158983e+01 + 29 1.4886732997215466e+01 2.6416513400430276e+01 -6.3616890215849375e-01 + 30 -8.3054511016170292e+00 -6.7853873555104807e+00 -1.9926832553790909e+01 + 31 -3.9724264999238437e+00 -2.6202116576319721e+01 1.7034962139618088e+01 + 32 -4.7636467804504470e+01 -1.6617047905536200e+01 -4.7026682876029406e+00 +run_vdwl: 278.907408028528 +run_coul: 0 +run_stress: ! |2- + 1.1869582941744316e+03 1.1630330649726002e+03 1.0934745640340668e+03 6.7874527139361220e+01 -3.2791466148113124e+00 -3.0119148891130731e+01 +run_forces: ! |2 + 1 5.0780550208827949e-02 1.4972771715353153e+01 3.7075409377513640e+00 + 2 -3.9378011019080201e+00 -1.5782702003558674e+01 9.8125835350550048e+00 + 3 -9.7425012213462487e+00 4.5034214152670593e+01 -1.1964000034610670e+01 + 4 3.8468163506795570e+00 -2.2102283039258772e+00 -9.8618121707841269e+00 + 5 1.7285618872211749e+01 3.4803682490409898e+01 5.5116753254663156e+00 + 6 9.1362658106818611e+00 4.9911868302193616e+00 -2.4069283275576892e+00 + 7 -1.5710799127537367e+01 2.0948531983464250e+01 -2.6342085935319979e+00 + 8 -1.5190540317197170e+01 -1.2423921538932463e+01 1.1609463383005419e+01 + 9 3.8292360187466699e+00 -1.0939591008422104e+01 -6.1653156521210031e+00 + 10 -1.0179784096931591e+01 -3.8137120628978828e+01 -2.5615317447717789e+01 + 11 -7.9326531747468927e+00 -1.0128019975964287e+01 9.0329309608526653e+00 + 12 9.1232789005425445e+00 -2.0802534271200212e+01 -1.2858441763850259e+00 + 13 -4.6146963183194041e+00 4.5670561600911288e+00 -9.9578597849681803e+00 + 14 1.2739215879030686e+01 -3.8642150216655096e+00 1.6503571167497210e+01 + 15 -6.5847526103965102e+00 6.5963497450079371e+00 -5.6247245288170209e+00 + 16 2.4132051943451234e+01 -2.0319033540021660e+01 8.4322355269270481e+00 + 17 1.0274261619465475e+01 2.9449361969819179e+01 -1.9316123903821403e+00 + 18 -3.6997647733310060e+01 -1.0947746401621526e+01 -1.6629578961300560e+01 + 19 -3.9256408241531076e+01 -2.2382463807934506e+01 8.0129342102328192e+00 + 20 4.7783110745746233e+00 3.9912790246014125e+00 -7.5594792474886994e+00 + 21 3.8335868570185269e+01 1.3373932177703168e+01 8.9430051170050140e-01 + 22 1.1371851688915919e+00 -1.6159654686494026e+01 -3.0950211601893232e+00 + 23 1.4060565420859742e+01 3.1322748484572745e+01 -1.8048941281459044e+01 + 24 3.3628442888690550e+01 2.4220962286047545e+01 1.9996888527020960e+01 + 25 1.4719276033753470e+01 -1.3625470263469874e-01 -1.0322071655999807e+01 + 26 -1.4249585162447449e+01 -3.7792080794524175e+01 3.1320441134517001e+01 + 27 1.1432053736414289e+01 -2.7696572192090461e+00 -6.2728037544129833e-01 + 28 8.4101251609944327e-01 1.3690554585691020e+01 1.7006786391501468e+01 + 29 1.4765171533036368e+01 2.6280904272063154e+01 -6.1090852990239752e-01 + 30 -8.2773313815833216e+00 -6.7691385151057037e+00 -1.9822950854426370e+01 + 31 -4.0014803229910534e+00 -2.6130882228782124e+01 1.6988886222063517e+01 + 32 -4.7439432077277800e+01 -1.6548291228739163e+01 -4.6663826605081349e+00 +... From dc61cc39fc6e394539d99d82a2bd8683b99a41fe Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 9 Feb 2021 09:18:43 -0500 Subject: [PATCH 024/731] rearrange include files --- src/pair_lj_relres.cpp | 11 ++++++----- 1 file changed, 6 insertions(+), 5 deletions(-) diff --git a/src/pair_lj_relres.cpp b/src/pair_lj_relres.cpp index 805c1635ef..6b42568469 100644 --- a/src/pair_lj_relres.cpp +++ b/src/pair_lj_relres.cpp @@ -15,17 +15,18 @@ Contributing author: Mark Chaimovich(RSM) mark.chaimovich@russianschool.com ------------------------------------------------------------------------- */ -#include -#include -#include #include "pair_lj_relres.h" + #include "atom.h" +#include "citeme.h" #include "comm.h" +#include "error.h" #include "force.h" #include "neigh_list.h" #include "memory.h" -#include "error.h" -#include "citeme.h" + +#include +#include using namespace LAMMPS_NS; From caf8e14e5713f47dbf14d7efd15db99c7b1c2cd2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 9 Feb 2021 09:18:56 -0500 Subject: [PATCH 025/731] should use ev_init() not ev_setup() --- src/pair_lj_relres.cpp | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/src/pair_lj_relres.cpp b/src/pair_lj_relres.cpp index 6b42568469..b326b113d1 100644 --- a/src/pair_lj_relres.cpp +++ b/src/pair_lj_relres.cpp @@ -110,8 +110,7 @@ void PairLJRelRes::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; From 270a0dfaf6cceebe2e957146eccc46ecfd906646 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 9 Feb 2021 09:19:28 -0500 Subject: [PATCH 026/731] reformat to use LAMMPS coding style --- src/pair_lj_relres.cpp | 247 ++++++++++++++++++----------------------- 1 file changed, 111 insertions(+), 136 deletions(-) diff --git a/src/pair_lj_relres.cpp b/src/pair_lj_relres.cpp index b326b113d1..a867acd7b8 100644 --- a/src/pair_lj_relres.cpp +++ b/src/pair_lj_relres.cpp @@ -151,29 +151,24 @@ void PairLJRelRes::compute(int eflag, int vflag) if (rsq < cutf_inner_sq[itype][jtype]) { r6inv = r2inv*r2inv*r2inv; forcelj = r6inv*(ljf1[itype][jtype]*r6inv-ljf2[itype][jtype]); - } - else - if (rsq < cutfsq[itype][jtype]) { - r = sqrt(rsq); - t = r - cutf_inner[itype][jtype]; - tsq = t*t; - fskin = ljswf1[itype][jtype]+ljswf2[itype][jtype]*t+ - ljswf3[itype][jtype]*tsq+ljswf4[itype][jtype]*tsq*t; - forcelj = fskin*r; - } - else - if (rsq < cut_inner_sq[itype][jtype]) { - r6inv = r2inv*r2inv*r2inv; - forcelj = r6inv*(lj1[itype][jtype]*r6inv-lj2[itype][jtype]); - } - else { - r = sqrt(rsq); - t = r-cut_inner[itype][jtype]; - tsq = t*t; - fskin = ljsw1[itype][jtype]+ljsw2[itype][jtype]*t+ - ljsw3[itype][jtype]*tsq+ljsw4[itype][jtype]*tsq*t; - forcelj = fskin*r; - } + } else if (rsq < cutfsq[itype][jtype]) { + r = sqrt(rsq); + t = r - cutf_inner[itype][jtype]; + tsq = t*t; + fskin = ljswf1[itype][jtype]+ljswf2[itype][jtype]*t+ + ljswf3[itype][jtype]*tsq+ljswf4[itype][jtype]*tsq*t; + forcelj = fskin*r; + } else if (rsq < cut_inner_sq[itype][jtype]) { + r6inv = r2inv*r2inv*r2inv; + forcelj = r6inv*(lj1[itype][jtype]*r6inv-lj2[itype][jtype]); + } else { + r = sqrt(rsq); + t = r-cut_inner[itype][jtype]; + tsq = t*t; + fskin = ljsw1[itype][jtype]+ljsw2[itype][jtype]*t+ + ljsw3[itype][jtype]*tsq+ljsw4[itype][jtype]*tsq*t; + forcelj = fskin*r; + } fpair = factor_lj*forcelj*r2inv; @@ -187,22 +182,21 @@ void PairLJRelRes::compute(int eflag, int vflag) } if (eflag) { - if (rsq < cutf_inner_sq[itype][jtype]) + if (rsq < cutf_inner_sq[itype][jtype]) { evdwl = r6inv*(ljf3[itype][jtype]*r6inv- - ljf4[itype][jtype])-offsetsm[itype][jtype]; - else - if (rsq < cutfsq[itype][jtype]) - evdwl = ljswf0[itype][jtype]-ljswf1[itype][jtype]*t- - ljswf2[itype][jtype]*tsq/2.0-ljswf3[itype][jtype]*tsq*t/3.0- - ljswf4[itype][jtype]*tsq*tsq/4.0-offsetsp[itype][jtype]; - else - if (rsq < cut_inner_sq[itype][jtype]) - evdwl = r6inv*(lj3[itype][jtype]*r6inv- - lj4[itype][jtype])-offset[itype][jtype]; - else - evdwl = ljsw0[itype][jtype]-ljsw1[itype][jtype]*t- - ljsw2[itype][jtype]*tsq/2.0-ljsw3[itype][jtype]*tsq*t/3.0- - ljsw4[itype][jtype]*tsq*tsq/4.0-offset[itype][jtype]; + ljf4[itype][jtype])-offsetsm[itype][jtype]; + } else if (rsq < cutfsq[itype][jtype]) { + evdwl = ljswf0[itype][jtype]-ljswf1[itype][jtype]*t- + ljswf2[itype][jtype]*tsq/2.0-ljswf3[itype][jtype]*tsq*t/3.0- + ljswf4[itype][jtype]*tsq*tsq/4.0-offsetsp[itype][jtype]; + } else if (rsq < cut_inner_sq[itype][jtype]) { + evdwl = r6inv*(lj3[itype][jtype]*r6inv- + lj4[itype][jtype])-offset[itype][jtype]; + } else { + evdwl = ljsw0[itype][jtype]-ljsw1[itype][jtype]*t- + ljsw2[itype][jtype]*tsq/2.0-ljsw3[itype][jtype]*tsq*t/3.0- + ljsw4[itype][jtype]*tsq*tsq/4.0-offset[itype][jtype]; + } evdwl *= factor_lj; } @@ -328,7 +322,7 @@ void PairLJRelRes::coeff(int narg, char **arg) cutf_one = utils::numeric(FLERR,arg[7],false,lmp); cut_inner_one = utils::numeric(FLERR,arg[8],false,lmp); cut_one = utils::numeric(FLERR,arg[9],false,lmp); - } + } if (cut_inner_one <= 0.0 || cut_inner_one > cut_one) error->all(FLERR,"Incorrect args for pair coefficients"); @@ -366,7 +360,7 @@ void PairLJRelRes::coeff(int narg, char **arg) double PairLJRelRes::init_one(int i, int j) { double ljswc0,ljswc3,ljswc4; -// mixing rules: +// mixing rules: // fg and cg - no mixing; // fg and fg or fg anf hybrid - mixing fg parameters only // cg and cg of cg and hybrid - mixing cg parameters only @@ -380,46 +374,40 @@ double PairLJRelRes::init_one(int i, int j) sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]); sigmaf[i][j] = mix_distance(sigmaf[i][i],sigmaf[j][j]); cut_inner[i][j] = cutf[i][j] = cutf_inner[i][j] = cut[i][j] = 0.0; - } - else - if (epsilon[i][i] == 0.0 || epsilon[j][j] == 0.0) { // fg only - epsilon[i][j] = 0.0; - sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]); - epsilonf[i][j] = mix_energy(epsilonf[i][i],epsilonf[j][j], - sigmaf[i][i],sigmaf[j][j]); - sigmaf[i][j] = mix_distance(sigmaf[i][i],sigmaf[j][j]); - cutf_inner[i][j] = mix_distance(cutf_inner[i][i],cutf_inner[j][j]); - cutf[i][j] = mix_distance(cutf[i][i],cutf[j][j]); - cut_inner[i][j] = cutf[i][j]; - cut[i][j] = cutf[i][j]; - } - else - if (epsilonf[i][i] == 0.0 || epsilonf[j][j] == 0.0) { // cg only - epsilonf[i][j] = 0.0; - epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j], - sigma[i][i],sigma[j][j]); - sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]); - sigmaf[i][j] = mix_distance(sigmaf[i][i],sigmaf[j][j]); - cut_inner[i][j] = mix_distance(cut_inner[i][i],cut_inner[j][j]); - cut[i][j] = mix_distance(cut[i][i],cut[j][j]); - cutf_inner[i][j] = mix_distance(cutf_inner[i][i],cutf_inner[j][j]); - cutf[i][j] = mix_distance(cutf[i][i],cutf[j][j]); - } - else { // fg and cg - epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j], - sigma[i][i],sigma[j][j]); - sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]); - epsilonf[i][j] = mix_energy(epsilonf[i][i],epsilonf[j][j], - sigmaf[i][i],sigmaf[j][j]); - sigmaf[i][j] = mix_distance(sigmaf[i][i],sigmaf[j][j]); - cut_inner[i][j] = mix_distance(cut_inner[i][i],cut_inner[j][j]); - cut[i][j] = mix_distance(cut[i][i],cut[j][j]); - cutf_inner[i][j] = mix_distance(cutf_inner[i][i],cutf_inner[j][j]); - cutf[i][j] = mix_distance(cutf[i][i],cutf[j][j]); - } + } else if (epsilon[i][i] == 0.0 || epsilon[j][j] == 0.0) { // fg only + epsilon[i][j] = 0.0; + sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]); + epsilonf[i][j] = mix_energy(epsilonf[i][i],epsilonf[j][j], + sigmaf[i][i],sigmaf[j][j]); + sigmaf[i][j] = mix_distance(sigmaf[i][i],sigmaf[j][j]); + cutf_inner[i][j] = mix_distance(cutf_inner[i][i],cutf_inner[j][j]); + cutf[i][j] = mix_distance(cutf[i][i],cutf[j][j]); + cut_inner[i][j] = cutf[i][j]; + cut[i][j] = cutf[i][j]; + } else if (epsilonf[i][i] == 0.0 || epsilonf[j][j] == 0.0) { // cg only + epsilonf[i][j] = 0.0; + epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j], + sigma[i][i],sigma[j][j]); + sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]); + sigmaf[i][j] = mix_distance(sigmaf[i][i],sigmaf[j][j]); + cut_inner[i][j] = mix_distance(cut_inner[i][i],cut_inner[j][j]); + cut[i][j] = mix_distance(cut[i][i],cut[j][j]); + cutf_inner[i][j] = mix_distance(cutf_inner[i][i],cutf_inner[j][j]); + cutf[i][j] = mix_distance(cutf[i][i],cutf[j][j]); + } else { // fg and cg + epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j], + sigma[i][i],sigma[j][j]); + sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]); + epsilonf[i][j] = mix_energy(epsilonf[i][i],epsilonf[j][j], + sigmaf[i][i],sigmaf[j][j]); + sigmaf[i][j] = mix_distance(sigmaf[i][i],sigmaf[j][j]); + cut_inner[i][j] = mix_distance(cut_inner[i][i],cut_inner[j][j]); + cut[i][j] = mix_distance(cut[i][i],cut[j][j]); + cutf_inner[i][j] = mix_distance(cutf_inner[i][i],cutf_inner[j][j]); + cutf[i][j] = mix_distance(cutf[i][i],cutf[j][j]); + } } - cut_inner_sq[i][j] = cut_inner[i][j]*cut_inner[i][j]; cutf_inner_sq[i][j] = cutf_inner[i][j]*cutf_inner[i][j]; cutfsq[i][j] = cutf[i][j]*cutf[i][j]; @@ -440,12 +428,11 @@ double PairLJRelRes::init_one(int i, int j) cut_inner_sq[i][j]; ljsw3[i][j] = -(3.0/tsq) * (ljsw1[i][j] + 2.0/3.0*ljsw2[i][j]*t); ljsw4[i][j] = -1.0/(3.0*tsq) * (ljsw2[i][j] + 2.0*ljsw3[i][j]*t); - if (offset_flag) + if (offset_flag) { offset[i][j] = ljsw0[i][j] - ljsw1[i][j]*t - ljsw2[i][j]*tsq/2.0 - - ljsw3[i][j]*tsq*t/3.0 - ljsw4[i][j]*tsq*tsq/4.0; - else offset[i][j] = 0.0; - } - else { + ljsw3[i][j]*tsq*t/3.0 - ljsw4[i][j]*tsq*tsq/4.0; + } else offset[i][j] = 0.0; + } else { ljsw0[i][j] = 0.0; ljsw1[i][j] = 0.0; ljsw2[i][j] = 0.0; @@ -455,9 +442,8 @@ double PairLJRelRes::init_one(int i, int j) if (offset_flag) offset[i][j] = 4.0*epsilon[i][j]*(pow(ratio,12.0) - pow(ratio,6.0)); else offset[i][j] = 0.0; - } - } - else { + } + } else { ljsw0[i][j] = 0.0; ljsw1[i][j] = 0.0; ljsw2[i][j] = 0.0; @@ -488,8 +474,7 @@ double PairLJRelRes::init_one(int i, int j) ljswf4[i][j] = -1.0/(3.0*tsq) * (ljswf2[i][j] + 2.0*ljswf3[i][j]*t); offsetsp[i][j] = ljswf0[i][j] - ljswf1[i][j]*t - ljswf2[i][j]*tsq/2.0- ljswf3[i][j]*tsq*t/3.0 - ljswf4[i][j]*tsq*tsq/4.0; - } - else { + } else { ljswf0[i][j] = 0.0; ljswf1[i][j] = 0.0; ljswf2[i][j] = 0.0; @@ -498,8 +483,7 @@ double PairLJRelRes::init_one(int i, int j) double ratio = sigmaf[i][j] / cutf_inner[i][j]; offsetsp[i][j] = 4.0*epsilonf[i][j]*(pow(ratio,12.0) - pow(ratio,6.0)); } - } - else { + } else { ljswf0[i][j] = 0.0; ljswf1[i][j] = 0.0; ljswf2[i][j] = 0.0; @@ -524,32 +508,30 @@ double PairLJRelRes::init_one(int i, int j) double Ft = r6inv * (lj1[i][j] * r6inv - lj2[i][j]) / cutf[i][j]; double dFt = -r6inv * (13.0*lj1[i][j]*r6inv - 7.0*lj2[i][j]) * r2inv; double A = Ft + dFt * t / 3.0; - + ljswc3 = 3.0 * A * tsqinv; ljswc4 = -(2.0 * Ft + dFt * t) * tsqinv / t; ljswc0 = Et + ljswc3 * t * tsq /3.0 + ljswc4 * tsq * tsq / 4.0; offsetsm[i][j] = ljswc0; - } - else { + } else { ljswc0 = 0.0; ljswc3 = 0.0; ljswc4 = 0.0; double ratio = sigma[i][j] / cutf_inner[i][j]; offsetsm[i][j] = 4.0*epsilon[i][j]*(pow(ratio,12.0) - pow(ratio,6.0)); } - } - else { + } else { ljswc0 = 0.0; ljswc3 = 0.0; ljswc4 = 0.0; offsetsm[i][j] = 0.0; } -// combine cutf coefficients + // combine cutf coefficients ljswf0[i][j] += ljswc0; ljswf3[i][j] += ljswc3; ljswf4[i][j] += ljswc4; -// combine shifting constants + // combine shifting constants offsetsp[i][j] += offset[i][j]; offsetsm[i][j] = offsetsp[i][j] - offsetsm[i][j]; @@ -723,47 +705,40 @@ double PairLJRelRes::single(int i, int j, int itype, int jtype, double rsq, if (rsq < cutf_inner_sq[itype][jtype]) { r6inv = r2inv*r2inv*r2inv; forcelj = r6inv*(ljf1[itype][jtype]*r6inv-ljf2[itype][jtype]); - } - else - if (rsq < cutfsq[itype][jtype]) { - r = sqrt(rsq); - t = r - cutf_inner[itype][jtype]; - tsq = t*t; - fskin = ljswf1[itype][jtype]+ljswf2[itype][jtype]*t+ - ljswf3[itype][jtype]*tsq+ljswf4[itype][jtype]*tsq*t; - forcelj = fskin*r; - } - else - if (rsq < cut_inner_sq[itype][jtype]) { - r6inv = r2inv*r2inv*r2inv; - forcelj = r6inv * (lj1[itype][jtype]*r6inv-lj2[itype][jtype]); - } - else { - r = sqrt(rsq); - t = r - cut_inner[itype][jtype]; - tsq = t*t; - fskin = ljsw1[itype][jtype] + ljsw2[itype][jtype]*t + - ljsw3[itype][jtype]*tsq + ljsw4[itype][jtype]*tsq*t; - forcelj = fskin*r; - } + } else if (rsq < cutfsq[itype][jtype]) { + r = sqrt(rsq); + t = r - cutf_inner[itype][jtype]; + tsq = t*t; + fskin = ljswf1[itype][jtype]+ljswf2[itype][jtype]*t+ + ljswf3[itype][jtype]*tsq+ljswf4[itype][jtype]*tsq*t; + forcelj = fskin*r; + } else if (rsq < cut_inner_sq[itype][jtype]) { + r6inv = r2inv*r2inv*r2inv; + forcelj = r6inv * (lj1[itype][jtype]*r6inv-lj2[itype][jtype]); + } else { + r = sqrt(rsq); + t = r - cut_inner[itype][jtype]; + tsq = t*t; + fskin = ljsw1[itype][jtype] + ljsw2[itype][jtype]*t + + ljsw3[itype][jtype]*tsq + ljsw4[itype][jtype]*tsq*t; + forcelj = fskin*r; + } fforce = factor_lj*forcelj*r2inv; - if (rsq < cutf_inner_sq[itype][jtype]) + if (rsq < cutf_inner_sq[itype][jtype]) { philj = r6inv*(ljf3[itype][jtype]*r6inv- - ljf4[itype][jtype])-offsetsm[itype][jtype]; - else - if (rsq < cutfsq[itype][jtype]) - philj = ljswf0[itype][jtype]-ljswf1[itype][jtype]*t- - ljswf2[itype][jtype]*tsq/2.0-ljswf3[itype][jtype]*tsq*t/3.0- - ljswf4[itype][jtype]*tsq*tsq/4.0-offsetsp[itype][jtype]; - else - if (rsq < cut_inner_sq[itype][jtype]) - philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]) - - offset[itype][jtype]; - else - philj = ljsw0[itype][jtype] - ljsw1[itype][jtype]*t - - ljsw2[itype][jtype]*tsq/2.0 - ljsw3[itype][jtype]*tsq*t/3.0 - - ljsw4[itype][jtype]*tsq*tsq/4.0 - offset[itype][jtype]; - + ljf4[itype][jtype])-offsetsm[itype][jtype]; + } else if (rsq < cutfsq[itype][jtype]) { + philj = ljswf0[itype][jtype]-ljswf1[itype][jtype]*t- + ljswf2[itype][jtype]*tsq/2.0-ljswf3[itype][jtype]*tsq*t/3.0- + ljswf4[itype][jtype]*tsq*tsq/4.0-offsetsp[itype][jtype]; + } else if (rsq < cut_inner_sq[itype][jtype]) { + philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]) - + offset[itype][jtype]; + } else { + philj = ljsw0[itype][jtype] - ljsw1[itype][jtype]*t - + ljsw2[itype][jtype]*tsq/2.0 - ljsw3[itype][jtype]*tsq*t/3.0 - + ljsw4[itype][jtype]*tsq*tsq/4.0 - offset[itype][jtype]; + } return factor_lj*philj; } From 2773bd7276b5b0fdaf592377aee056f29ebbe848 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 9 Feb 2021 09:24:19 -0500 Subject: [PATCH 027/731] add multi-thread version of lj/relres --- src/USER-OMP/pair_lj_relres_omp.cpp | 194 ++++++++++++++++++++++++++++ src/USER-OMP/pair_lj_relres_omp.h | 48 +++++++ 2 files changed, 242 insertions(+) create mode 100644 src/USER-OMP/pair_lj_relres_omp.cpp create mode 100644 src/USER-OMP/pair_lj_relres_omp.h diff --git a/src/USER-OMP/pair_lj_relres_omp.cpp b/src/USER-OMP/pair_lj_relres_omp.cpp new file mode 100644 index 0000000000..15f1905d0e --- /dev/null +++ b/src/USER-OMP/pair_lj_relres_omp.cpp @@ -0,0 +1,194 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + This software is distributed under the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#include "pair_lj_relres_omp.h" + +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "neigh_list.h" +#include "suffix.h" + +#include + +#include "omp_compat.h" +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +PairLJRelResOMP::PairLJRelResOMP(LAMMPS *lmp) : + PairLJRelRes(lmp), ThrOMP(lmp, THR_PAIR) +{ + suffix_flag |= Suffix::OMP; + respa_enable = 0; +} + +/* ---------------------------------------------------------------------- */ + +void PairLJRelResOMP::compute(int eflag, int vflag) +{ + ev_init(eflag,vflag); + + const int nall = atom->nlocal + atom->nghost; + const int nthreads = comm->nthreads; + const int inum = list->inum; + +#if defined(_OPENMP) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) +#endif + { + int ifrom, ito, tid; + + loop_setup_thr(ifrom, ito, tid, inum, nthreads); + ThrData *thr = fix->get_thr(tid); + thr->timer(Timer::START); + ev_setup_thr(eflag, vflag, nall, eatom, vatom, nullptr, thr); + + if (evflag) { + if (eflag) { + if (force->newton_pair) eval<1,1,1>(ifrom, ito, thr); + else eval<1,1,0>(ifrom, ito, thr); + } else { + if (force->newton_pair) eval<1,0,1>(ifrom, ito, thr); + else eval<1,0,0>(ifrom, ito, thr); + } + } else { + if (force->newton_pair) eval<0,0,1>(ifrom, ito, thr); + else eval<0,0,0>(ifrom, ito, thr); + } + + thr->timer(Timer::PAIR); + reduce_thr(this, eflag, vflag, thr); + } // end of omp parallel region +} + +template +void PairLJRelResOMP::eval(int iifrom, int iito, ThrData * const thr) +{ + int i,j,ii,jj,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; + double rsq,r2inv,r6inv,forcelj,factor_lj; + double r,t,tsq,fskin; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = 0.0; + + const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0]; + dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0]; + const int * _noalias const type = atom->type; + const int nlocal = atom->nlocal; + const double * _noalias const special_lj = force->special_lj; + double fxtmp,fytmp,fztmp; + + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = iifrom; ii < iito; ++ii) { + + i = ilist[ii]; + xtmp = x[i].x; + ytmp = x[i].y; + ztmp = x[i].z; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + fxtmp=fytmp=fztmp=0.0; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j].x; + dely = ytmp - x[j].y; + delz = ztmp - x[j].z; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + r2inv = 1.0/rsq; + if (rsq < cutf_inner_sq[itype][jtype]) { + r6inv = r2inv*r2inv*r2inv; + forcelj = r6inv*(ljf1[itype][jtype]*r6inv-ljf2[itype][jtype]); + } else if (rsq < cutfsq[itype][jtype]) { + r = sqrt(rsq); + t = r - cutf_inner[itype][jtype]; + tsq = t*t; + fskin = ljswf1[itype][jtype]+ljswf2[itype][jtype]*t+ + ljswf3[itype][jtype]*tsq+ljswf4[itype][jtype]*tsq*t; + forcelj = fskin*r; + } else if (rsq < cut_inner_sq[itype][jtype]) { + r6inv = r2inv*r2inv*r2inv; + forcelj = r6inv*(lj1[itype][jtype]*r6inv-lj2[itype][jtype]); + } else { + r = sqrt(rsq); + t = r-cut_inner[itype][jtype]; + tsq = t*t; + fskin = ljsw1[itype][jtype]+ljsw2[itype][jtype]*t+ + ljsw3[itype][jtype]*tsq+ljsw4[itype][jtype]*tsq*t; + forcelj = fskin*r; + } + + fpair = factor_lj*forcelj*r2inv; + + fxtmp += delx*fpair; + fytmp += dely*fpair; + fztmp += delz*fpair; + if (NEWTON_PAIR || j < nlocal) { + f[j].x -= delx*fpair; + f[j].y -= dely*fpair; + f[j].z -= delz*fpair; + } + + if (EFLAG) { + if (rsq < cutf_inner_sq[itype][jtype]) { + evdwl = r6inv*(ljf3[itype][jtype]*r6inv- + ljf4[itype][jtype])-offsetsm[itype][jtype]; + } else if (rsq < cutfsq[itype][jtype]) { + evdwl = ljswf0[itype][jtype]-ljswf1[itype][jtype]*t- + ljswf2[itype][jtype]*tsq/2.0-ljswf3[itype][jtype]*tsq*t/3.0- + ljswf4[itype][jtype]*tsq*tsq/4.0-offsetsp[itype][jtype]; + } else if (rsq < cut_inner_sq[itype][jtype]) { + evdwl = r6inv*(lj3[itype][jtype]*r6inv- + lj4[itype][jtype])-offset[itype][jtype]; + } else { + evdwl = ljsw0[itype][jtype]-ljsw1[itype][jtype]*t- + ljsw2[itype][jtype]*tsq/2.0-ljsw3[itype][jtype]*tsq*t/3.0- + ljsw4[itype][jtype]*tsq*tsq/4.0-offset[itype][jtype]; + } + evdwl *= factor_lj; + } + + if (EVFLAG) ev_tally_thr(this,i,j,nlocal,NEWTON_PAIR, + evdwl,0.0,fpair,delx,dely,delz,thr); + } + } + f[i].x += fxtmp; + f[i].y += fytmp; + f[i].z += fztmp; + } +} + +/* ---------------------------------------------------------------------- */ + +double PairLJRelResOMP::memory_usage() +{ + double bytes = memory_usage_thr(); + bytes += PairLJRelRes::memory_usage(); + + return bytes; +} diff --git a/src/USER-OMP/pair_lj_relres_omp.h b/src/USER-OMP/pair_lj_relres_omp.h new file mode 100644 index 0000000000..a367a1bc87 --- /dev/null +++ b/src/USER-OMP/pair_lj_relres_omp.h @@ -0,0 +1,48 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + 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 author: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(lj/relres/omp,PairLJRelResOMP) + +#else + +#ifndef LMP_PAIR_LJ_RELRES_OMP_H +#define LMP_PAIR_LJ_RELRES_OMP_H + +#include "pair_lj_relres.h" +#include "thr_omp.h" + +namespace LAMMPS_NS { + +class PairLJRelResOMP : public PairLJRelRes, public ThrOMP { + + public: + PairLJRelResOMP(class LAMMPS *); + + virtual void compute(int, int); + virtual double memory_usage(); + + private: + template + void eval(int ifrom, int ito, ThrData * const thr); +}; + +} + +#endif +#endif From 12e8b9eb8b5ba3421fbfc6d34d0f0658d2d3cc68 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 9 Feb 2021 09:40:23 -0500 Subject: [PATCH 028/731] include references to USER-OMP accelerator variant --- doc/src/Commands_pair.rst | 2 +- doc/src/pair_lj_relres.rst | 11 ++++++++++- 2 files changed, 11 insertions(+), 2 deletions(-) diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 21523f421e..3907a625e5 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -163,7 +163,7 @@ OPT. * :doc:`lj/long/dipole/long ` * :doc:`lj/long/tip4p/long (o) ` * :doc:`lj/mdf ` - * :doc:`lj/relres ` + * :doc:`lj/relres (o) ` * :doc:`lj/sdk (gko) ` * :doc:`lj/sdk/coul/long (go) ` * :doc:`lj/sdk/coul/msm (o) ` diff --git a/doc/src/pair_lj_relres.rst b/doc/src/pair_lj_relres.rst index c0d3ae0103..419ddcea4e 100644 --- a/doc/src/pair_lj_relres.rst +++ b/doc/src/pair_lj_relres.rst @@ -1,8 +1,11 @@ .. index:: pair_style lj/relres +.. index:: pair_style lj/relres/omp pair_style lj/relres command ============================ +Accelerator Variants: *lj/relres/omp* + Syntax """""" @@ -53,7 +56,7 @@ Details can be found in :ref:`(Chaimovich) `. Energy and force resulting from this methodology can be plotted via the :doc:`pair_write ` command to see the effect. -In implementation of *lj/relres* style, atoms are grouped in the way that one of the atoms in the group plays the role of a coarse-grained site for the calculation +In the implementation of *lj/relres* style, atoms are grouped in the way that one of the atoms in the group plays the role of a coarse-grained site for the calculation of interactions beyond :math:`r_{so}` distance while continuing to play the role of a fine-grained site for shorter distances. This atom must be defined as a different atom type. Other atoms in the group participate in the fine-grained interactions only. @@ -81,6 +84,12 @@ Additional parameters can be defined to specify different :math:`r_{si}`, :math: These parameters are optional and they are used to override global values defined in the pair_style command. If this override option is used, all four values must be specified. If not specified, the global values for :math:`r_{si}`, :math:`r_{so}`, :math:`r_{ci}`, and :math:`r_{co}` are used. +---------- + +.. include:: accel_styles.rst + +---------- + Mixing, shift, table, tail correction, restart, rRESPA info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" From b75f046146337443ef9968d24d0cfebdb3b2a9cd Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 9 Feb 2021 09:47:32 -0500 Subject: [PATCH 029/731] update pair_coeff in lj/relres unit test to FG and CG atoms --- .../tests/atomic-pair-lj_relres.yaml | 142 +++++++++--------- 1 file changed, 72 insertions(+), 70 deletions(-) diff --git a/unittest/force-styles/tests/atomic-pair-lj_relres.yaml b/unittest/force-styles/tests/atomic-pair-lj_relres.yaml index b4c1667fe2..488e18f959 100644 --- a/unittest/force-styles/tests/atomic-pair-lj_relres.yaml +++ b/unittest/force-styles/tests/atomic-pair-lj_relres.yaml @@ -1,6 +1,6 @@ --- lammps_version: 24 Dec 2020 -date_generated: Tue Feb 9 08:39:39 202 +date_generated: Tue Feb 9 09:46:34 202 epsilon: 5e-13 prerequisites: ! | pair born @@ -9,81 +9,83 @@ post_commands: ! "" input_file: in.metal pair_style: lj/relres 4.0 5.0 7.0 8.0 pair_coeff: ! | - * * 0.00121585 3.905 0 3.905 + 1 1 0.00121585 3.905 0 3.905 + 1 2 0.00121585 3.905 0.00121585 3.905 + 2 2 0.00121585 3.905 0.00121585 3.905 extract: ! "" natoms: 32 -init_vdwl: 279.301128838099 +init_vdwl: 278.180950996338 init_coul: 0 init_stress: ! |2- - 1.1885934977369029e+03 1.1647547562790007e+03 1.0948729746210463e+03 6.8495746239060011e+01 -3.1667132181107065e+00 -3.0318166070296655e+01 + 1.1877397131221412e+03 1.1638761902735005e+03 1.0939934354329380e+03 6.8492993891187240e+01 -3.1686913926055702e+00 -3.0318931219574608e+01 init_forces: ! |2 - 1 1.1259860244845463e-01 1.5003317088095713e+01 3.7154430714556219e+00 - 2 -3.9368024395356986e+00 -1.5797220942893972e+01 9.8265662963417881e+00 - 3 -9.8212699008873425e+00 4.5398978625491061e+01 -1.1984568800555655e+01 - 4 3.8626233021738514e+00 -2.2369702572405821e+00 -9.8658077712180106e+00 - 5 1.7420648978650320e+01 3.5004231190152268e+01 5.4596445743209374e+00 - 6 9.1356889683770870e+00 4.9835513144100938e+00 -2.4129298081437955e+00 - 7 -1.5766768839612466e+01 2.0974719533402542e+01 -2.6144681390006244e+00 - 8 -1.5182645210371469e+01 -1.2451871000131300e+01 1.1636061163818402e+01 - 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23 1.4114048975873473e+01 3.1494345809033138e+01 -1.8143188570157228e+01 - 24 3.3881460297964118e+01 2.4369665941184302e+01 2.0077630033355778e+01 - 25 1.4753417786759266e+01 -1.6820877058240002e-01 -1.0356970984594614e+01 - 26 -1.4396545720357624e+01 -3.8109420812573923e+01 3.1516759265834466e+01 - 27 1.1458917123968050e+01 -2.7659010139889286e+00 -6.0225457327424792e-01 - 28 8.6836234179545713e-01 1.3711173416808574e+01 1.7060812946158983e+01 - 29 1.4886732997215466e+01 2.6416513400430276e+01 -6.3616890215849375e-01 - 30 -8.3054511016170292e+00 -6.7853873555104807e+00 -1.9926832553790909e+01 - 31 -3.9724264999238437e+00 -2.6202116576319721e+01 1.7034962139618088e+01 - 32 -4.7636467804504470e+01 -1.6617047905536200e+01 -4.7026682876029406e+00 -run_vdwl: 278.907408028528 + 1 1.1257725802206693e-01 1.5003115850475984e+01 3.7161715906573249e+00 + 2 -3.9371074133244033e+00 -1.5797318896888202e+01 9.8265483014448343e+00 + 3 -9.8213019857385877e+00 4.5398626929289222e+01 -1.1984345677554444e+01 + 4 3.8619783724436347e+00 -2.2367670285503563e+00 -9.8667499113042698e+00 + 5 1.7421331278287461e+01 3.5003615980663376e+01 5.4604696757275848e+00 + 6 9.1359404522604510e+00 4.9829473194427507e+00 -2.4129924428156402e+00 + 7 -1.5766701507678247e+01 2.0974333341024735e+01 -2.6155159105794188e+00 + 8 -1.5183115657866077e+01 -1.2451351620442299e+01 1.1636254945740577e+01 + 9 3.8090425554608491e+00 -1.0907791092741443e+01 -6.1447809963829947e+00 + 10 -1.0395436945303533e+01 -3.8367074884512746e+01 -2.5800182132854442e+01 + 11 -7.9545805384553478e+00 -1.0115999734551822e+01 9.0610883954699659e+00 + 12 9.1249981420231450e+00 -2.0896442188182313e+01 -1.2969177591443883e+00 + 13 -4.5921575862854080e+00 4.6114711730821698e+00 -1.0000636415917823e+01 + 14 1.2749517192690996e+01 -3.9970170399846938e+00 1.6639389558970819e+01 + 15 -6.5965824174094028e+00 6.6153731373766966e+00 -5.6427929840815771e+00 + 16 2.4351513585083858e+01 -2.0415196023133920e+01 8.4814988111712459e+00 + 17 1.0299109427501774e+01 2.9546303629211895e+01 -1.9341947600693978e+00 + 18 -3.7195187867020032e+01 -1.1030315937513105e+01 -1.6710107278365474e+01 + 19 -3.9497427656163509e+01 -2.2552418505155995e+01 8.0707729455886117e+00 + 20 4.7864511359094548e+00 3.9752456387755553e+00 -7.5621289377276177e+00 + 21 3.8528644298025895e+01 1.3519655659162099e+01 8.5256493265734801e-01 + 22 1.1077729180999789e+00 -1.6208072481067383e+01 -3.0979650557204157e+00 + 23 1.4113913436346907e+01 3.1494001129414158e+01 -1.8142897754964714e+01 + 24 3.3881181432547542e+01 2.4370415248363962e+01 2.0078166368292568e+01 + 25 1.4753375696198107e+01 -1.6860224492541906e-01 -1.0357256153984068e+01 + 26 -1.4396504175389046e+01 -3.8109515237450715e+01 3.1516681941309770e+01 + 27 1.1459132062617343e+01 -2.7648747331934835e+00 -6.0134710728971097e-01 + 28 8.6792370740090519e-01 1.3711362475104321e+01 1.7060845401384995e+01 + 29 1.4886320532090263e+01 2.6415990570893030e+01 -6.3587763727632818e-01 + 30 -8.3053344792491117e+00 -6.7854505410487436e+00 -1.9926676569327796e+01 + 31 -3.9722675775001202e+00 -2.6202171362782902e+01 1.7034787150328516e+01 + 32 -4.7637017675627781e+01 -1.6616078530154439e+01 -4.7018745333836263e+00 +run_vdwl: 277.787230338519 run_coul: 0 run_stress: ! |2- - 1.1869582941744316e+03 1.1630330649726002e+03 1.0934745640340668e+03 6.7874527139361220e+01 -3.2791466148113124e+00 -3.0119148891130731e+01 + 1.1861045479571328e+03 1.1621545499754693e+03 1.0925950582629255e+03 6.7871794269310669e+01 -3.2811225906376507e+00 -3.0119921761225132e+01 run_forces: ! |2 - 1 5.0780550208827949e-02 1.4972771715353153e+01 3.7075409377513640e+00 - 2 -3.9378011019080201e+00 -1.5782702003558674e+01 9.8125835350550048e+00 - 3 -9.7425012213462487e+00 4.5034214152670593e+01 -1.1964000034610670e+01 - 4 3.8468163506795570e+00 -2.2102283039258772e+00 -9.8618121707841269e+00 - 5 1.7285618872211749e+01 3.4803682490409898e+01 5.5116753254663156e+00 - 6 9.1362658106818611e+00 4.9911868302193616e+00 -2.4069283275576892e+00 - 7 -1.5710799127537367e+01 2.0948531983464250e+01 -2.6342085935319979e+00 - 8 -1.5190540317197170e+01 -1.2423921538932463e+01 1.1609463383005419e+01 - 9 3.8292360187466699e+00 -1.0939591008422104e+01 -6.1653156521210031e+00 - 10 -1.0179784096931591e+01 -3.8137120628978828e+01 -2.5615317447717789e+01 - 11 -7.9326531747468927e+00 -1.0128019975964287e+01 9.0329309608526653e+00 - 12 9.1232789005425445e+00 -2.0802534271200212e+01 -1.2858441763850259e+00 - 13 -4.6146963183194041e+00 4.5670561600911288e+00 -9.9578597849681803e+00 - 14 1.2739215879030686e+01 -3.8642150216655096e+00 1.6503571167497210e+01 - 15 -6.5847526103965102e+00 6.5963497450079371e+00 -5.6247245288170209e+00 - 16 2.4132051943451234e+01 -2.0319033540021660e+01 8.4322355269270481e+00 - 17 1.0274261619465475e+01 2.9449361969819179e+01 -1.9316123903821403e+00 - 18 -3.6997647733310060e+01 -1.0947746401621526e+01 -1.6629578961300560e+01 - 19 -3.9256408241531076e+01 -2.2382463807934506e+01 8.0129342102328192e+00 - 20 4.7783110745746233e+00 3.9912790246014125e+00 -7.5594792474886994e+00 - 21 3.8335868570185269e+01 1.3373932177703168e+01 8.9430051170050140e-01 - 22 1.1371851688915919e+00 -1.6159654686494026e+01 -3.0950211601893232e+00 - 23 1.4060565420859742e+01 3.1322748484572745e+01 -1.8048941281459044e+01 - 24 3.3628442888690550e+01 2.4220962286047545e+01 1.9996888527020960e+01 - 25 1.4719276033753470e+01 -1.3625470263469874e-01 -1.0322071655999807e+01 - 26 -1.4249585162447449e+01 -3.7792080794524175e+01 3.1320441134517001e+01 - 27 1.1432053736414289e+01 -2.7696572192090461e+00 -6.2728037544129833e-01 - 28 8.4101251609944327e-01 1.3690554585691020e+01 1.7006786391501468e+01 - 29 1.4765171533036368e+01 2.6280904272063154e+01 -6.1090852990239752e-01 - 30 -8.2773313815833216e+00 -6.7691385151057037e+00 -1.9822950854426370e+01 - 31 -4.0014803229910534e+00 -2.6130882228782124e+01 1.6988886222063517e+01 - 32 -4.7439432077277800e+01 -1.6548291228739163e+01 -4.6663826605081349e+00 + 1 5.0761504793041319e-02 1.4972569031846831e+01 3.7082674582636526e+00 + 2 -3.9381058430565288e+00 -1.5782802165860760e+01 9.8125660936307053e+00 + 3 -9.7425327584084691e+00 4.5033863259233172e+01 -1.1963779315033937e+01 + 4 3.8461752102094633e+00 -2.2100266107527706e+00 -9.8627527183535459e+00 + 5 1.7286298464840606e+01 3.4803069057765718e+01 5.5124972577097848e+00 + 6 9.1365148074930023e+00 4.9905844771929031e+00 -2.4069911355223432e+00 + 7 -1.5710733381690963e+01 2.0948145953415406e+01 -2.6352545999033143e+00 + 8 -1.5191011151562712e+01 -1.2423405537748620e+01 1.1609656474941872e+01 + 9 3.8300649394200663e+00 -1.0939289188313623e+01 -6.1652357236607127e+00 + 10 -1.0179095304450680e+01 -3.8138499760472136e+01 -2.5614937128525611e+01 + 11 -7.9328424473210770e+00 -1.0126931858947339e+01 9.0323728831931760e+00 + 12 9.1240445709604625e+00 -2.0801517592482849e+01 -1.2864845436518126e+00 + 13 -4.6154026287895666e+00 4.5678314059294269e+00 -9.9574005013456635e+00 + 14 1.2739453844823467e+01 -3.8639640724167696e+00 1.6503517451482374e+01 + 15 -6.5851001501170838e+00 6.5954448786505750e+00 -5.6251052965943709e+00 + 16 2.4131969420516253e+01 -2.0319213195026325e+01 8.4318175142187748e+00 + 17 1.0274453472246744e+01 2.9448733262109759e+01 -1.9321994588155988e+00 + 18 -3.6997902937678973e+01 -1.0947728341166549e+01 -1.6629476705430637e+01 + 19 -3.9256632036490366e+01 -2.2382462798833316e+01 8.0133124681507351e+00 + 20 4.7785967094492916e+00 3.9919292918758300e+00 -7.5598392292642806e+00 + 21 3.8336179494883886e+01 1.3372767736301565e+01 8.9441495342140864e-01 + 22 1.1374772919402263e+00 -1.6159423036575365e+01 -3.0958996778988328e+00 + 23 1.4060431172656273e+01 3.1322405912593315e+01 -1.8048650528231175e+01 + 24 3.3628163932173699e+01 2.4221707885083035e+01 1.9997423960892526e+01 + 25 1.4719235839277802e+01 -1.3664529090023003e-01 -1.0322356751316049e+01 + 26 -1.4249543090594170e+01 -3.7792175725759691e+01 3.1320364026272529e+01 + 27 1.1432267884704974e+01 -2.7686316107074638e+00 -6.2637494606673982e-01 + 28 8.4057547201635785e-01 1.3690742783314787e+01 1.7006819241247609e+01 + 29 1.4764759789215882e+01 2.6280384715684544e+01 -6.1061690968417726e-01 + 30 -8.2772161889870315e+00 -6.7692020199003098e+00 -1.9822795745009806e+01 + 31 -4.0013247597925483e+00 -2.6130935247333245e+01 1.6988712159243850e+01 + 32 -4.7439981142681432e+01 -1.6547325597799496e+01 -4.6655910283603808e+00 ... From e054b6c1d20269419432b894e23083330014d589 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 9 Feb 2021 09:49:45 -0500 Subject: [PATCH 030/731] reformat and improve grammar --- doc/src/pair_lj_relres.rst | 66 +++++++++++++++++++++++++------------- 1 file changed, 44 insertions(+), 22 deletions(-) diff --git a/doc/src/pair_lj_relres.rst b/doc/src/pair_lj_relres.rst index 419ddcea4e..b97cb5361f 100644 --- a/doc/src/pair_lj_relres.rst +++ b/doc/src/pair_lj_relres.rst @@ -30,10 +30,13 @@ Examples Description """"""""""" -Style *lj/relres* computes a LJ interaction with RelRes methodology developed by :ref:`Chaimovich at al.` -This methodology applies fine-grained model between near neighbors (up to :math:`r_{si}` boundary) and a simplified coarse-grained model -for far neighbors (beyond :math:`r_{so}` boundary) allowing significant improvement in computational efficiency while preserving correctness -of simulation results. +Style *lj/relres* computes a LJ model using the RelRes methodology +developed by :ref:`Chaimovich at al.`. This methodology +applies a fine-grained model between near neighbors (up to +:math:`r_{si}` boundary) and a simplified coarse-grained model for far +neighbors (beyond :math:`r_{so}` boundary) and thus resulting in a +significant improvement in computational efficiency while preserving +the correctness of the simulation results. .. math:: @@ -44,21 +47,32 @@ of simulation results. \sum_{m=0}^{4} C_{cm}\left(r-r_{ci}\right)^m -G_c, & r_{ci}\leq r< r_{co} \\ 0, & r\geq r_{co}\end{array}\right. -Between :math:`r_{si}` and :math:`r_{so}` the polynomial smoothing is applied in a way that the force and its 1st derivative are not discontinued -at switching between fine- and coarse-grained potentials (between :math:`r_{si}` and :math:`r_{so}`) and at cutoff (between :math:`r_{ci}` and :math:`r_{co}`). -The corresponding polynomial coefficients :math:`C_{sm}` and :math:`C_{cm}` and shifting constants :math:`G_{si}`, :math:`G_{so}` and :math:`G_{c}` are computed by LAMMPS accordingly. -To avoid smoothing, the inner switching distance :math:`r_{si}` parameter should be set equal to the outer switching distance :math:`r_{so}` parameter -(:math:`r_{si}=r_{so}`). Similarly, to avoid smoothing at cutoff, inner and outer cutoff parameters should be set equal (:math:`r_{ci}=r_{co}`). -Details can be found in :ref:`(Chaimovich) `. +Between :math:`r_{si}` and :math:`r_{so}` the polynomial smoothing is +applied in a way that the force and its 1st derivative are continuous +when switching between fine- and coarse-grained potentials (between +:math:`r_{si}` and :math:`r_{so}`) and at the cutoff (between +:math:`r_{ci}` and :math:`r_{co}`). The corresponding polynomial +coefficients :math:`C_{sm}` and :math:`C_{cm}` and shifting constants +:math:`G_{si}`, :math:`G_{so}` and :math:`G_{c}` are computed by LAMMPS +accordingly. To avoid smoothing, the inner switching distance +:math:`r_{si}` parameter should be set equal to the outer switching +distance :math:`r_{so}` parameter (:math:`r_{si}=r_{so}`). Similarly, to +avoid smoothing at the cutoff, inner and outer cutoff parameters should +be equal (:math:`r_{ci}=r_{co}`). Details can be found in +:ref:`(Chaimovich) `. .. note:: Energy and force resulting from this methodology can be plotted via the :doc:`pair_write ` command to see the effect. -In the implementation of *lj/relres* style, atoms are grouped in the way that one of the atoms in the group plays the role of a coarse-grained site for the calculation -of interactions beyond :math:`r_{so}` distance while continuing to play the role of a fine-grained site for shorter distances. -This atom must be defined as a different atom type. Other atoms in the group participate in the fine-grained interactions only. +In the implementation of the *lj/relres* pair style, atoms are grouped +in a way that one of the atoms in a group plays the role of a +coarse-grained site for the calculation of interactions beyond the +:math:`r_{so}` distance while continuing to be a fine-grained site for +shorter distances. This atom must be defined as a different atom +type. Other atoms in the group participate in the fine-grained +interactions only. The following coefficients must be defined for each pair of atom types via the :doc:`pair_coeff ` command as in the examples @@ -81,8 +95,11 @@ Additional parameters can be defined to specify different :math:`r_{si}`, :math: * :math:`r_{ci}` (distance units) * :math:`r_{co}` (distance units) -These parameters are optional and they are used to override global values defined in the pair_style command. -If this override option is used, all four values must be specified. If not specified, the global values for :math:`r_{si}`, :math:`r_{so}`, :math:`r_{ci}`, and :math:`r_{co}` are used. +These parameters are optional and they are used to override global +cutoff values as defined in the pair_style command. If this override +option is used, all four values must be specified. If not specified, +the global values for :math:`r_{si}`, :math:`r_{so}`, :math:`r_{ci}`, +and :math:`r_{co}` are used. ---------- @@ -93,15 +110,19 @@ If this override option is used, all four values must be specified. If not spec Mixing, shift, table, tail correction, restart, rRESPA info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" -For atom type pairs I,J with I != J, the :math:`\epsilon^{FG}`, :math:`\sigma^{FG}`, :math:`\epsilon^{CG}`, :math:`\sigma^{CG}`, :math:`r_{si}`, :math:`r_{so}`, :math:`r_{ci}`, and :math:`r_{co}` +For atom type pairs I,J with I != J, the :math:`\epsilon^{FG}`, +:math:`\sigma^{FG}`, :math:`\epsilon^{CG}`, :math:`\sigma^{CG}`, +:math:`r_{si}`, :math:`r_{so}`, :math:`r_{ci}`, and :math:`r_{co}` parameters for this pair style can be mixed, if not defined explicitly. All parameters are mixed according to the pair_modify mix option. The -default mix value is *geometric*\ , and it is recommended to use with this *lj/relres* style. -See the "pair_modify" command for details. +default mix value is *geometric*\ , and it is recommended to use with +this *lj/relres* style. See the "pair_modify" command for details. This pair style supports the :doc:`pair_modify ` shift -option for the energy of the pair interaction. It is recommended to set this option to *yes*\ . -Otherwise, the shifting constant :math:`G_{c}` is set to zero. Constants :math:`G_{si}` and :math:`G_{so}` are not impacted by this option. +option for the energy of the pair interaction. It is recommended to set +this option to *yes*\ . Otherwise, the shifting constant :math:`G_{c}` +is set to zero. Constants :math:`G_{si}` and :math:`G_{so}` are not +impacted by this option. The :doc:`pair_modify ` table option is not relevant for this pair style. @@ -111,8 +132,9 @@ tail option for adding long-range tail corrections to energy and pressure, since the energy of the pair interaction is smoothed to 0.0 at the cutoff. -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. +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. This pair style can only be used via the *pair* keyword of the :doc:`run_style respa ` command. It does not support the From 1e3b63c335724690f4d31a8b167c60c70defd946 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 9 Feb 2021 10:15:42 -0500 Subject: [PATCH 031/731] add demonstration of using r-RESPA with a FG/CG sites split --- examples/relres/README | 12 +- examples/relres/in.22DMH.respa | 49 ++++++ examples/relres/log.09Feb21.22DMH.respa.g++.1 | 148 ++++++++++++++++++ examples/relres/log.09Feb21.22DMH.respa.g++.4 | 148 ++++++++++++++++++ 4 files changed, 354 insertions(+), 3 deletions(-) create mode 100644 examples/relres/in.22DMH.respa create mode 100644 examples/relres/log.09Feb21.22DMH.respa.g++.1 create mode 100644 examples/relres/log.09Feb21.22DMH.respa.g++.4 diff --git a/examples/relres/README b/examples/relres/README index 0aad277a32..74ffb86c2e 100644 --- a/examples/relres/README +++ b/examples/relres/README @@ -1,5 +1,11 @@ -The input script in.22DMH.relres provide example of simulation using Relative Resolution (RelRes) potential. -In this example 2,2-Dimethylhexane is selected as simulated substance to give complete view of the RelRes utilization. +The input script in.22DMH.relres provide example of simulation using +Relative Resolution (RelRes) potential. In this example 2,2-Dimethylhexane +is selected as simulated substance to give complete view of the RelRes +utilization. -This script uses data file Data.22DMH.in.relres consisting 8000 molecule of the substance. It also generates RelRes potential for selected atom types. +This script uses data file Data.22DMH.in.relres consisting of 8000 molecules. +It also generates RelRes potential for selected atom types. +The input script in.22DMH.respa demonstrates the use of the lj/relres pair +style with r-RESPA using multi-timestepping between FG and CG sites using +a hybrid pair style configuration. diff --git a/examples/relres/in.22DMH.respa b/examples/relres/in.22DMH.respa new file mode 100644 index 0000000000..66f1c9a3d6 --- /dev/null +++ b/examples/relres/in.22DMH.respa @@ -0,0 +1,49 @@ +units si +atom_style molecular +boundary p p p +dielectric 1 +special_bonds lj/coul 0.0 0.0 0.5 + +pair_style hybrid lj/relres 0.675e-9 0.725e-9 1.2e-9 1.4e-9 lj/relres 0.675e-9 .725e-9 1.2e-9 1.4e-9 +bond_style harmonic +angle_style harmonic +dihedral_style fourier +read_data Data.22DMH.in.relres +pair_coeff 1 1 lj/relres 1 3.47385e-22 3.8e-10 2.02372e-20 3.9309e-10 6.75e-10 7.25e-10 1.2e-09 1.4e-09 +pair_coeff 1 2 lj/relres 1 5.33663e-22 3.85214e-10 1.31068e-20 3.91793e-10 6.22997e-10 6.73146e-10 1.2e-09 1.4e-09 +pair_coeff 1 3 lj/relres 2 5.33663e-22 3.85214e-10 0 3.91793e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10 +pair_coeff 1 4 lj/relres 2 5.33663e-22 3.85214e-10 0 3.91793e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 1 5 lj/relres 2 5.91576e-22 3.87918e-10 0 3.94542e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10 +pair_coeff 1 6 lj/relres 2 6.49898e-22 3.85214e-10 0 3.91793e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 2 2 lj/relres 1 8.19828e-22 3.905e-10 8.48872e-21 3.905e-10 5.75e-10 6.25e-10 1.2e-09 1.4e-09 +pair_coeff 2 3 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 2 4 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10 +pair_coeff 2 5 lj/relres 2 9.08797e-22 3.9324e-10 0 3.9324e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 2 6 lj/relres 2 9.98393e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10 +pair_coeff 3 3 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10 +pair_coeff 3 4 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 3 5 lj/relres 2 9.08797e-22 3.9324e-10 0 3.9324e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10 +pair_coeff 3 6 lj/relres 2 9.98393e-22 3.905e-10 0 3.905e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 4 4 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10 +pair_coeff 4 5 lj/relres 2 9.08797e-22 3.9324e-10 0 3.9324e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 4 6 lj/relres 2 9.98393e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10 +pair_coeff 5 5 lj/relres 2 1.00742e-21 3.96e-10 0 3.96e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10 +pair_coeff 5 6 lj/relres 2 1.10674e-21 3.9324e-10 0 3.9324e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 6 6 lj/relres 2 1.21585e-21 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10 + +pair_modify shift yes +neighbor 2.0e-10 bin +neigh_modify every 2 delay 4 check yes + +timestep 2.0e-15 +thermo 50 +thermo_style custom step temp press pe ke etotal epair emol vol +fix 2 all nvt temp 290 290 2.0e-13 + +run_style respa 2 2 hybrid 1 2 + +run 500 +#write_data Data.22DMH.out.relres pair ij +#pair_write 1 1 1201 r 0.2e-9 1.4e-9 potential.relres LJ11 +#pair_write 2 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ22 +#pair_write 1 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ12 diff --git a/examples/relres/log.09Feb21.22DMH.respa.g++.1 b/examples/relres/log.09Feb21.22DMH.respa.g++.1 new file mode 100644 index 0000000000..746047f9b1 --- /dev/null +++ b/examples/relres/log.09Feb21.22DMH.respa.g++.1 @@ -0,0 +1,148 @@ +LAMMPS (24 Dec 2020) + using 1 OpenMP thread(s) per MPI task +units si +atom_style molecular +boundary p p p +dielectric 1 +special_bonds lj/coul 0.0 0.0 0.5 + +pair_style hybrid lj/relres 0.675e-9 0.725e-9 1.2e-9 1.4e-9 lj/relres 0.675e-9 .725e-9 1.2e-9 1.4e-9 +bond_style harmonic +angle_style harmonic +dihedral_style fourier +read_data Data.22DMH.in.relres +Reading data file ... + orthogonal box = (3.7421629e-10 3.7421629e-10 3.7421629e-10) to (6.8257837e-09 6.8257837e-09 6.8257837e-09) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 8000 atoms + reading velocities ... + 8000 velocities + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 3 = max dihedrals/atom + reading bonds ... + 7000 bonds + reading angles ... + 9000 angles + reading dihedrals ... + 5000 dihedrals +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0.5 + special bond factors coul: 0 0 0.5 + 4 = max # of 1-2 neighbors + 4 = max # of 1-3 neighbors + 5 = max # of 1-4 neighbors + 7 = max # of special neighbors + special bonds CPU = 0.018 seconds + read_data CPU = 0.170 seconds +pair_coeff 1 1 lj/relres 1 3.47385e-22 3.8e-10 2.02372e-20 3.9309e-10 6.75e-10 7.25e-10 1.2e-09 1.4e-09 +pair_coeff 1 2 lj/relres 1 5.33663e-22 3.85214e-10 1.31068e-20 3.91793e-10 6.22997e-10 6.73146e-10 1.2e-09 1.4e-09 +pair_coeff 1 3 lj/relres 2 5.33663e-22 3.85214e-10 0 3.91793e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10 +pair_coeff 1 4 lj/relres 2 5.33663e-22 3.85214e-10 0 3.91793e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 1 5 lj/relres 2 5.91576e-22 3.87918e-10 0 3.94542e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10 +pair_coeff 1 6 lj/relres 2 6.49898e-22 3.85214e-10 0 3.91793e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 2 2 lj/relres 1 8.19828e-22 3.905e-10 8.48872e-21 3.905e-10 5.75e-10 6.25e-10 1.2e-09 1.4e-09 +pair_coeff 2 3 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 2 4 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10 +pair_coeff 2 5 lj/relres 2 9.08797e-22 3.9324e-10 0 3.9324e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 2 6 lj/relres 2 9.98393e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10 +pair_coeff 3 3 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10 +pair_coeff 3 4 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 3 5 lj/relres 2 9.08797e-22 3.9324e-10 0 3.9324e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10 +pair_coeff 3 6 lj/relres 2 9.98393e-22 3.905e-10 0 3.905e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 4 4 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10 +pair_coeff 4 5 lj/relres 2 9.08797e-22 3.9324e-10 0 3.9324e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 4 6 lj/relres 2 9.98393e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10 +pair_coeff 5 5 lj/relres 2 1.00742e-21 3.96e-10 0 3.96e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10 +pair_coeff 5 6 lj/relres 2 1.10674e-21 3.9324e-10 0 3.9324e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 6 6 lj/relres 2 1.21585e-21 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10 + +pair_modify shift yes +neighbor 2.0e-10 bin +neigh_modify every 2 delay 4 check yes + +timestep 2.0e-15 +thermo 50 +thermo_style custom step temp press pe ke etotal epair emol vol +fix 2 all nvt temp 290 290 2.0e-13 + +run_style respa 2 2 hybrid 1 2 +Respa levels: + 1 = bond angle dihedral improper hybrid-1 + 2 = hybrid-2 kspace + +run 500 +Neighbor list info ... + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.6e-09 + ghost atom cutoff = 1.6e-09 + binsize = 8e-10, bins = 9 9 9 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/relres, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/relres, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, 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) = 24.68 | 24.68 | 24.68 Mbytes +Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume + 0 286.85659 -21399113 2.6345159e-17 4.7519899e-17 7.3865059e-17 -3.3260563e-17 5.9605722e-17 2.685318e-25 + 50 292.22255 10509008 2.525105e-17 4.840881e-17 7.3659861e-17 -3.2554301e-17 5.7805351e-17 2.685318e-25 + 100 291.58497 48053357 2.4902763e-17 4.8303191e-17 7.3205953e-17 -3.325361e-17 5.8156373e-17 2.685318e-25 + 150 291.49413 37394583 2.4391667e-17 4.8288142e-17 7.2679809e-17 -3.3414422e-17 5.7806089e-17 2.685318e-25 + 200 287.20382 26161531 2.4752701e-17 4.7577421e-17 7.2330122e-17 -3.3050943e-17 5.7803644e-17 2.685318e-25 + 250 288.54952 -9191037 2.4382928e-17 4.7800345e-17 7.2183273e-17 -3.3506471e-17 5.78894e-17 2.685318e-25 + 300 291.83353 19619708 2.369006e-17 4.8344366e-17 7.2034426e-17 -3.3461257e-17 5.7151317e-17 2.685318e-25 + 350 290.64842 60193012 2.3711746e-17 4.8148044e-17 7.185979e-17 -3.3286381e-17 5.6998127e-17 2.685318e-25 + 400 293.0168 38268765 2.3173289e-17 4.8540384e-17 7.1713672e-17 -3.3633853e-17 5.6807142e-17 2.685318e-25 + 450 289.19195 33053376 2.36093e-17 4.7906769e-17 7.151607e-17 -3.3774223e-17 5.7383524e-17 2.685318e-25 + 500 292.43942 -684078.27 2.2898459e-17 4.8444735e-17 7.1343194e-17 -3.3856946e-17 5.6755405e-17 2.685318e-25 +Loop time of 15.899 on 1 procs for 500 steps with 8000 atoms + +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 | 11.067 | 11.067 | 11.067 | 0.0 | 69.61 +Bond | 1.7933 | 1.7933 | 1.7933 | 0.0 | 11.28 +Neigh | 1.5748 | 1.5748 | 1.5748 | 0.0 | 9.91 +Comm | 0.50431 | 0.50431 | 0.50431 | 0.0 | 3.17 +Output | 0.0013113 | 0.0013113 | 0.0013113 | 0.0 | 0.01 +Modify | 0.69311 | 0.69311 | 0.69311 | 0.0 | 4.36 +Other | | 0.2656 | | | 1.67 + +Nlocal: 8000.00 ave 8000 max 8000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 18908.0 ave 18908 max 18908 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 126950.0 ave 126950 max 126950 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 126950 +Ave neighs/atom = 15.868750 +Ave special neighs/atom = 5.2500000 +Neighbor list builds = 13 +Dangerous builds = 0 +#write_data Data.22DMH.out.relres pair ij +#pair_write 1 1 1201 r 0.2e-9 1.4e-9 potential.relres LJ11 +#pair_write 2 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ22 +#pair_write 1 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ12 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:16 diff --git a/examples/relres/log.09Feb21.22DMH.respa.g++.4 b/examples/relres/log.09Feb21.22DMH.respa.g++.4 new file mode 100644 index 0000000000..f2328614a7 --- /dev/null +++ b/examples/relres/log.09Feb21.22DMH.respa.g++.4 @@ -0,0 +1,148 @@ +LAMMPS (24 Dec 2020) + using 1 OpenMP thread(s) per MPI task +units si +atom_style molecular +boundary p p p +dielectric 1 +special_bonds lj/coul 0.0 0.0 0.5 + +pair_style hybrid lj/relres 0.675e-9 0.725e-9 1.2e-9 1.4e-9 lj/relres 0.675e-9 .725e-9 1.2e-9 1.4e-9 +bond_style harmonic +angle_style harmonic +dihedral_style fourier +read_data Data.22DMH.in.relres +Reading data file ... + orthogonal box = (3.7421629e-10 3.7421629e-10 3.7421629e-10) to (6.8257837e-09 6.8257837e-09 6.8257837e-09) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 8000 atoms + reading velocities ... + 8000 velocities + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 3 = max dihedrals/atom + reading bonds ... + 7000 bonds + reading angles ... + 9000 angles + reading dihedrals ... + 5000 dihedrals +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0.5 + special bond factors coul: 0 0 0.5 + 4 = max # of 1-2 neighbors + 4 = max # of 1-3 neighbors + 5 = max # of 1-4 neighbors + 7 = max # of special neighbors + special bonds CPU = 0.005 seconds + read_data CPU = 0.135 seconds +pair_coeff 1 1 lj/relres 1 3.47385e-22 3.8e-10 2.02372e-20 3.9309e-10 6.75e-10 7.25e-10 1.2e-09 1.4e-09 +pair_coeff 1 2 lj/relres 1 5.33663e-22 3.85214e-10 1.31068e-20 3.91793e-10 6.22997e-10 6.73146e-10 1.2e-09 1.4e-09 +pair_coeff 1 3 lj/relres 2 5.33663e-22 3.85214e-10 0 3.91793e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10 +pair_coeff 1 4 lj/relres 2 5.33663e-22 3.85214e-10 0 3.91793e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 1 5 lj/relres 2 5.91576e-22 3.87918e-10 0 3.94542e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10 +pair_coeff 1 6 lj/relres 2 6.49898e-22 3.85214e-10 0 3.91793e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 2 2 lj/relres 1 8.19828e-22 3.905e-10 8.48872e-21 3.905e-10 5.75e-10 6.25e-10 1.2e-09 1.4e-09 +pair_coeff 2 3 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 2 4 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10 +pair_coeff 2 5 lj/relres 2 9.08797e-22 3.9324e-10 0 3.9324e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 2 6 lj/relres 2 9.98393e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10 +pair_coeff 3 3 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10 +pair_coeff 3 4 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 3 5 lj/relres 2 9.08797e-22 3.9324e-10 0 3.9324e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10 +pair_coeff 3 6 lj/relres 2 9.98393e-22 3.905e-10 0 3.905e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 4 4 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10 +pair_coeff 4 5 lj/relres 2 9.08797e-22 3.9324e-10 0 3.9324e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 4 6 lj/relres 2 9.98393e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10 +pair_coeff 5 5 lj/relres 2 1.00742e-21 3.96e-10 0 3.96e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10 +pair_coeff 5 6 lj/relres 2 1.10674e-21 3.9324e-10 0 3.9324e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 6 6 lj/relres 2 1.21585e-21 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10 + +pair_modify shift yes +neighbor 2.0e-10 bin +neigh_modify every 2 delay 4 check yes + +timestep 2.0e-15 +thermo 50 +thermo_style custom step temp press pe ke etotal epair emol vol +fix 2 all nvt temp 290 290 2.0e-13 + +run_style respa 2 2 hybrid 1 2 +Respa levels: + 1 = bond angle dihedral improper hybrid-1 + 2 = hybrid-2 kspace + +run 500 +Neighbor list info ... + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.6e-09 + ghost atom cutoff = 1.6e-09 + binsize = 8e-10, bins = 9 9 9 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/relres, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/relres, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, 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) = 12.35 | 12.35 | 12.35 Mbytes +Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume + 0 286.85659 -21399113 2.6345159e-17 4.7519899e-17 7.3865059e-17 -3.3260563e-17 5.9605722e-17 2.685318e-25 + 50 292.22255 10509008 2.525105e-17 4.840881e-17 7.3659861e-17 -3.2554301e-17 5.7805351e-17 2.685318e-25 + 100 291.58497 48053357 2.4902763e-17 4.8303191e-17 7.3205953e-17 -3.325361e-17 5.8156373e-17 2.685318e-25 + 150 291.49413 37394583 2.4391667e-17 4.8288142e-17 7.2679809e-17 -3.3414422e-17 5.7806089e-17 2.685318e-25 + 200 287.20382 26161531 2.4752701e-17 4.7577421e-17 7.2330122e-17 -3.3050943e-17 5.7803644e-17 2.685318e-25 + 250 288.54952 -9191037 2.4382928e-17 4.7800345e-17 7.2183273e-17 -3.3506471e-17 5.78894e-17 2.685318e-25 + 300 291.83353 19619708 2.369006e-17 4.8344366e-17 7.2034426e-17 -3.3461257e-17 5.7151317e-17 2.685318e-25 + 350 290.64842 60193012 2.3711746e-17 4.8148044e-17 7.185979e-17 -3.3286381e-17 5.6998127e-17 2.685318e-25 + 400 293.0168 38268765 2.3173289e-17 4.8540384e-17 7.1713672e-17 -3.3633853e-17 5.6807142e-17 2.685318e-25 + 450 289.19195 33053376 2.36093e-17 4.7906769e-17 7.151607e-17 -3.3774223e-17 5.7383524e-17 2.685318e-25 + 500 292.43942 -684078.27 2.2898459e-17 4.8444735e-17 7.1343194e-17 -3.3856946e-17 5.6755405e-17 2.685318e-25 +Loop time of 4.45202 on 4 procs for 500 steps with 8000 atoms + +98.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.6826 | 2.7363 | 2.7963 | 2.5 | 61.46 +Bond | 0.45619 | 0.46186 | 0.46906 | 0.8 | 10.37 +Neigh | 0.42817 | 0.42863 | 0.4292 | 0.1 | 9.63 +Comm | 0.49036 | 0.56091 | 0.62185 | 6.5 | 12.60 +Output | 0.00049472 | 0.0013556 | 0.0024905 | 2.0 | 0.03 +Modify | 0.1831 | 0.18662 | 0.19193 | 0.8 | 4.19 +Other | | 0.07637 | | | 1.72 + +Nlocal: 2000.00 ave 2016 max 1985 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Nghost: 9883.00 ave 9895 max 9866 min +Histogram: 1 0 0 0 0 1 0 1 0 1 +Neighs: 31737.5 ave 32060 max 31459 min +Histogram: 1 0 1 0 0 0 1 0 0 1 + +Total # of neighbors = 126950 +Ave neighs/atom = 15.868750 +Ave special neighs/atom = 5.2500000 +Neighbor list builds = 13 +Dangerous builds = 0 +#write_data Data.22DMH.out.relres pair ij +#pair_write 1 1 1201 r 0.2e-9 1.4e-9 potential.relres LJ11 +#pair_write 2 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ22 +#pair_write 1 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ12 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:04 From d23755085467590d5382322139f6cd933b64c302 Mon Sep 17 00:00:00 2001 From: Evan Weinberg Date: Wed, 10 Feb 2021 14:33:52 -0500 Subject: [PATCH 032/731] Replace runtime direction in Kokkos SNAP ComputeFusedDeidrj with compile time templated version. --- src/KOKKOS/pair_snap_kokkos.h | 4 +++- src/KOKKOS/pair_snap_kokkos_impl.h | 26 ++++++++++++++++---------- src/KOKKOS/sna_kokkos.h | 8 +------- src/KOKKOS/sna_kokkos_impl.h | 12 ++---------- 4 files changed, 22 insertions(+), 28 deletions(-) diff --git a/src/KOKKOS/pair_snap_kokkos.h b/src/KOKKOS/pair_snap_kokkos.h index 416cc1b888..0426893c88 100644 --- a/src/KOKKOS/pair_snap_kokkos.h +++ b/src/KOKKOS/pair_snap_kokkos.h @@ -50,6 +50,7 @@ struct TagPairSNAPBeta{}; struct TagPairSNAPComputeBi{}; struct TagPairSNAPTransformBi{}; // re-order blist from AoSoA to AoS struct TagPairSNAPComputeYi{}; +template struct TagPairSNAPComputeFusedDeidrj{}; // CPU backend only @@ -139,8 +140,9 @@ public: KOKKOS_INLINE_FUNCTION void operator() (TagPairSNAPComputeYi,const int iatom_mod, const int idxz, const int iatom_div) const; + template KOKKOS_INLINE_FUNCTION - void operator() (TagPairSNAPComputeFusedDeidrj,const typename Kokkos::TeamPolicy::member_type& team) const; + void operator() (TagPairSNAPComputeFusedDeidrj,const typename Kokkos::TeamPolicy >::member_type& team) const; // CPU backend only KOKKOS_INLINE_FUNCTION diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h index b1352446fa..15c880c10b 100644 --- a/src/KOKKOS/pair_snap_kokkos_impl.h +++ b/src/KOKKOS/pair_snap_kokkos_impl.h @@ -279,7 +279,6 @@ void PairSNAPKokkos::compute(int eflag_in, int team_size = team_size_default; typename Kokkos::TeamPolicy policy_duidrj_cpu(((chunk_size+team_size-1)/team_size)*max_neighs,team_size,vector_length); - snaKK.set_dir(-1); // technically doesn't do anything Kokkos::parallel_for("ComputeDuidrjCPU",policy_duidrj_cpu,*this); typename Kokkos::TeamPolicy policy_deidrj_cpu(((chunk_size+team_size-1)/team_size)*max_neighs,team_size,vector_length); @@ -375,7 +374,6 @@ void PairSNAPKokkos::compute(int eflag_in, Kokkos::parallel_for("TransformBi",policy_transform_bi,*this); } - //ComputeYi in AoSoA data layout, transform to AoS for ComputeFusedDeidrj //Note zeroing `ylist` is fused into `TransformUi`. { //Compute beta = dE_i/dB_i for all i in list @@ -411,13 +409,20 @@ void PairSNAPKokkos::compute(int eflag_in, int n_teams = chunk_size_div * max_neighs * (twojmax + 1); int n_teams_div = (n_teams + team_size - 1) / team_size; - typename Kokkos::TeamPolicy policy_fused_deidrj(n_teams_div,team_size,vector_length); - policy_fused_deidrj = policy_fused_deidrj.set_scratch_size(0, Kokkos::PerTeam(scratch_size)); + // x direction + typename Kokkos::TeamPolicy > policy_fused_deidrj_x(n_teams_div,team_size,vector_length); + policy_fused_deidrj_x = policy_fused_deidrj_x.set_scratch_size(0, Kokkos::PerTeam(scratch_size)); + Kokkos::parallel_for("ComputeFusedDeidrj<0>",policy_fused_deidrj_x,*this); - for (int k = 0; k < 3; k++) { - snaKK.set_dir(k); - Kokkos::parallel_for("ComputeFusedDeidrj",policy_fused_deidrj,*this); - } + // y direction + typename Kokkos::TeamPolicy > policy_fused_deidrj_y(n_teams_div,team_size,vector_length); + policy_fused_deidrj_y = policy_fused_deidrj_y.set_scratch_size(0, Kokkos::PerTeam(scratch_size)); + Kokkos::parallel_for("ComputeFusedDeidrj<1>",policy_fused_deidrj_y,*this); + + // z direction + typename Kokkos::TeamPolicy > policy_fused_deidrj_z(n_teams_div,team_size,vector_length); + policy_fused_deidrj_z = policy_fused_deidrj_z.set_scratch_size(0, Kokkos::PerTeam(scratch_size)); + Kokkos::parallel_for("ComputeFusedDeidrj<2>",policy_fused_deidrj_z,*this); } @@ -853,8 +858,9 @@ void PairSNAPKokkos::operator() (TagPairSN } template +template KOKKOS_INLINE_FUNCTION -void PairSNAPKokkos::operator() (TagPairSNAPComputeFusedDeidrj,const typename Kokkos::TeamPolicy::member_type& team) const { +void PairSNAPKokkos::operator() (TagPairSNAPComputeFusedDeidrj,const typename Kokkos::TeamPolicy >::member_type& team) const { SNAKokkos my_sna = snaKK; // extract flattened atom_div / neighbor number / bend location @@ -874,7 +880,7 @@ void PairSNAPKokkos::operator() (TagPairSN const int ninside = d_ninside(ii); if (jj >= ninside) return; - my_sna.compute_fused_deidrj(team, iatom_mod, jbend, jj, iatom_div); + my_sna.template compute_fused_deidrj(team, iatom_mod, jbend, jj, iatom_div); }); diff --git a/src/KOKKOS/sna_kokkos.h b/src/KOKKOS/sna_kokkos.h index f183acdb57..55983f2a90 100644 --- a/src/KOKKOS/sna_kokkos.h +++ b/src/KOKKOS/sna_kokkos.h @@ -141,6 +141,7 @@ inline void compute_bi_cpu(const typename Kokkos::TeamPolicy::member_type& team, int); // ForceSNAP // functions for derivatives, GPU only + template KOKKOS_INLINE_FUNCTION void compute_fused_deidrj(const typename Kokkos::TeamPolicy::member_type& team, const int, const int, const int, const int); //ForceSNAP @@ -164,10 +165,6 @@ inline static KOKKOS_FORCEINLINE_FUNCTION void sincos_wrapper(float x, float* sin_, float *cos_) { sincosf(x, sin_, cos_); } - // Set the direction for split ComputeDuidrj - KOKKOS_INLINE_FUNCTION - void set_dir(int); - #ifdef TIMING_INFO double* timers; timespec starttime, endtime; @@ -298,9 +295,6 @@ inline int bzero_flag; // 1 if bzero subtracted from barray Kokkos::View bzero; // array of B values for isolated atoms - - // for per-direction dulist calculation, specify the direction. - int dir; }; } diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h index cd560d2665..667cc60690 100644 --- a/src/KOKKOS/sna_kokkos_impl.h +++ b/src/KOKKOS/sna_kokkos_impl.h @@ -886,8 +886,9 @@ void SNAKokkos::compute_yi(int iatom_mod, ------------------------------------------------------------------------- */ template +template KOKKOS_INLINE_FUNCTION -void SNAKokkos::compute_fused_deidrj(const typename Kokkos::TeamPolicy::member_type& team, const int iatom_mod, const int j_bend, const int jnbor, const int iatom_div) +void SNAKokkos::compute_fused_deidrj(const typename Kokkos::TeamPolicy::member_type& team, const int iatom_mod, const int j_bend, const int jnbor, const int iatom_div) { // get shared memory offset // scratch size: 32 atoms * (twojmax+1) cached values, no double buffer @@ -2160,15 +2161,6 @@ void SNAKokkos::compute_s_dsfac(const real } else { sfac = zero; dsfac = zero; } } -/* ---------------------------------------------------------------------- */ - -// set direction of batched Duidrj -template -KOKKOS_FORCEINLINE_FUNCTION -void SNAKokkos::set_dir(int dir_) { - dir = dir_; -} - /* ---------------------------------------------------------------------- memory usage of arrays ------------------------------------------------------------------------- */ From fc572a0ca8a6cd0e711899896dff2431c9b790fa Mon Sep 17 00:00:00 2001 From: Evan Weinberg Date: Wed, 10 Feb 2021 15:16:06 -0500 Subject: [PATCH 033/731] Cleanup of "magic" numbers in Kokkos SNAP, making team and tile sizes `static constexpr int` in a centralized place. Various other cleanup. --- src/KOKKOS/pair_snap_kokkos.h | 15 +++- src/KOKKOS/pair_snap_kokkos_impl.h | 106 +++++++++++++---------------- 2 files changed, 62 insertions(+), 59 deletions(-) diff --git a/src/KOKKOS/pair_snap_kokkos.h b/src/KOKKOS/pair_snap_kokkos.h index 0426893c88..ec59df49aa 100644 --- a/src/KOKKOS/pair_snap_kokkos.h +++ b/src/KOKKOS/pair_snap_kokkos.h @@ -79,8 +79,16 @@ public: using real_type = real_type_; using complex = SNAComplex; - // type-dependent team sizes + // Static team/tile sizes for device offload + static constexpr int team_size_compute_neigh = 4; + static constexpr int tile_size_compute_ck = 4; + static constexpr int tile_size_pre_ui = 4; static constexpr int team_size_compute_ui = sizeof(real_type) == 4 ? 8 : 4; + static constexpr int tile_size_transform_ui = 4; + static constexpr int tile_size_compute_zi = 4; + static constexpr int tile_size_compute_bi = 4; + static constexpr int tile_size_transform_bi = 4; + static constexpr int tile_size_compute_yi = 4; static constexpr int team_size_compute_fused_deidrj = sizeof(real_type) == 4 ? 4 : 2; PairSNAPKokkos(class LAMMPS *); @@ -254,6 +262,11 @@ inline double dist2(double* x,double* y); friend void pair_virial_fdotr_compute(PairSNAPKokkos*); + // Utility routine which wraps computing per-team scratch size requirements for + // ComputeNeigh, ComputeUi, and ComputeFusedDeidrj + template + int scratch_size_helper(int values_per_team); + }; diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h index 15c880c10b..d9ab2420dc 100644 --- a/src/KOKKOS/pair_snap_kokkos_impl.h +++ b/src/KOKKOS/pair_snap_kokkos_impl.h @@ -290,87 +290,77 @@ void PairSNAPKokkos::compute(int eflag_in, #ifdef LMP_KOKKOS_GPU + // Pre-compute ceil(chunk_size / vector_length) for code cleanliness + const int chunk_size_div = (chunk_size + vector_length - 1) / vector_length; + //ComputeNeigh { - constexpr int team_size = 4; + // team_size_compute_neigh is defined in `pair_snap_kokkos.h` + int scratch_size = scratch_size_helper(team_size_compute_neigh * max_neighs); - // scratch size: max_neighs * sizeof(int) * number of threads per team - typedef Kokkos::View< int*, - Kokkos::DefaultExecutionSpace::scratch_memory_space, - Kokkos::MemoryTraits > - ScratchViewType; - int scratch_size = ScratchViewType::shmem_size(team_size * max_neighs); - - typename Kokkos::TeamPolicy policy_neigh(chunk_size,team_size,vector_length); + typename Kokkos::TeamPolicy policy_neigh(chunk_size,team_size_compute_neigh,vector_length); policy_neigh = policy_neigh.set_scratch_size(0, Kokkos::PerTeam(scratch_size)); Kokkos::parallel_for("ComputeNeigh",policy_neigh,*this); } //ComputeCayleyKlein { + // tile_size_compute_ck is defined in `pair_snap_kokkos.h` typename Kokkos::MDRangePolicy, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, TagPairSNAPComputeCayleyKlein> - policy_compute_ck({0,0,0},{vector_length,max_neighs,(chunk_size + vector_length - 1) / vector_length},{vector_length,4,1}); + policy_compute_ck({0,0,0},{vector_length,max_neighs,chunk_size_div},{vector_length,tile_size_compute_ck,1}); Kokkos::parallel_for("ComputeCayleyKlein",policy_compute_ck,*this); } //PreUi { + // tile_size_pre_ui is defined in `pair_snap_kokkos.h` typename Kokkos::MDRangePolicy, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, TagPairSNAPPreUi> - policy_preui({0,0,0},{vector_length,twojmax+1,(chunk_size + vector_length - 1) / vector_length},{vector_length,4,1}); + policy_preui({0,0,0},{vector_length,twojmax+1,chunk_size_div},{vector_length,tile_size_pre_ui,1}); Kokkos::parallel_for("PreUi",policy_preui,*this); - } // ComputeUi w/vector parallelism, shared memory, direct atomicAdd into ulisttot { - // new AoSoA form - // team_size_compute_ui is defined in `pair_snap_kokkos.h` - constexpr int team_size = team_size_compute_ui; - + // scratch size: 32 atoms * (twojmax+1) cached values, no double buffer const int tile_size = vector_length * (twojmax + 1); - typedef Kokkos::View< complex*, - Kokkos::DefaultExecutionSpace::scratch_memory_space, - Kokkos::MemoryTraits > - ScratchViewType; - int scratch_size = ScratchViewType::shmem_size(team_size * tile_size); + const int scratch_size = scratch_size_helper(team_size_compute_ui * tile_size); - // total number of teams needed - int chunk_size_div = (chunk_size + vector_length - 1) / vector_length; + // total number of teams needed: (natoms / 32) * (max_neighs) * ("bend" locations) + const int n_teams = chunk_size_div * max_neighs * (twojmax + 1); + const int n_teams_div = (n_teams + team_size_compute_ui - 1) / team_size_compute_ui; - // (natoms / 32) * (max_neighs) * ("bend" locations) - int n_teams = chunk_size_div * max_neighs * (twojmax + 1); - int n_teams_div = (n_teams + team_size - 1) / team_size; - - typename Kokkos::TeamPolicy policy_ui(n_teams_div, team_size, vector_length); + typename Kokkos::TeamPolicy policy_ui(n_teams_div, team_size_compute_ui, vector_length); policy_ui = policy_ui.set_scratch_size(0, Kokkos::PerTeam(scratch_size)); - Kokkos::parallel_for("ComputeUi",policy_ui,*this); + } - // un-"fold" ulisttot, zero ylist - typename Kokkos::MDRangePolicy, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, TagPairSNAPTransformUi> policy_transform_ui({0,0,0},{vector_length,snaKK.idxu_max,(chunk_size + vector_length - 1) / vector_length},{vector_length,4,1}); + //TransformUi: un-"fold" ulisttot, zero ylist + { + // team_size_transform_ui is defined in `pair_snap_kokkos.h` + typename Kokkos::MDRangePolicy, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, TagPairSNAPTransformUi> policy_transform_ui({0,0,0},{vector_length,snaKK.idxu_max,chunk_size_div},{vector_length,tile_size_transform_ui,1}); Kokkos::parallel_for("TransformUi",policy_transform_ui,*this); - } //Compute bispectrum in AoSoA data layout, transform Bi if (quadraticflag || eflag) { + // team_size_[compute_zi, compute_bi, transform_bi] are defined in `pair_snap_kokkos.h` + //ComputeZi - int idxz_max = snaKK.idxz_max; - typename Kokkos::MDRangePolicy, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, TagPairSNAPComputeZi> policy_compute_zi({0,0,0},{vector_length,idxz_max,(chunk_size + vector_length - 1) / vector_length},{vector_length,4,1}); + const int idxz_max = snaKK.idxz_max; + typename Kokkos::MDRangePolicy, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, TagPairSNAPComputeZi> policy_compute_zi({0,0,0},{vector_length,idxz_max,chunk_size_div},{vector_length,tile_size_compute_zi,1}); Kokkos::parallel_for("ComputeZi",policy_compute_zi,*this); //ComputeBi - int idxb_max = snaKK.idxb_max; - typename Kokkos::MDRangePolicy, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, TagPairSNAPComputeBi> policy_compute_bi({0,0,0},{vector_length,idxb_max,(chunk_size + vector_length - 1) / vector_length},{vector_length,4,1}); + const int idxb_max = snaKK.idxb_max; + typename Kokkos::MDRangePolicy, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, TagPairSNAPComputeBi> policy_compute_bi({0,0,0},{vector_length,idxb_max,chunk_size_div},{vector_length,tile_size_compute_bi,1}); Kokkos::parallel_for("ComputeBi",policy_compute_bi,*this); //Transform data layout of blist out of AoSoA - //We need this b/c `blist` gets used in ComputeForce which doesn't - //take advantage of AoSoA (which at best would only be beneficial - //on the margins) - typename Kokkos::MDRangePolicy, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, TagPairSNAPTransformBi> policy_transform_bi({0,0,0},{vector_length,idxb_max,(chunk_size + vector_length - 1) / vector_length},{vector_length,4,1}); + //We need this because `blist` gets used in ComputeForce which doesn't + //take advantage of AoSoA, which at best would only be beneficial on the margins + typename Kokkos::MDRangePolicy, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, TagPairSNAPTransformBi> policy_transform_bi({0,0,0},{vector_length,idxb_max,chunk_size_div},{vector_length,tile_size_transform_bi,1}); Kokkos::parallel_for("TransformBi",policy_transform_bi,*this); } @@ -381,46 +371,37 @@ void PairSNAPKokkos::compute(int eflag_in, Kokkos::parallel_for("ComputeBeta",policy_beta,*this); //ComputeYi + // team_size_compute_yi is defined in `pair_snap_kokkos.h` const int idxz_max = snaKK.idxz_max; - typename Kokkos::MDRangePolicy, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, TagPairSNAPComputeYi> policy_compute_yi({0,0,0},{vector_length,idxz_max,(chunk_size + vector_length - 1) / vector_length},{vector_length,4,1}); + typename Kokkos::MDRangePolicy, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, TagPairSNAPComputeYi> policy_compute_yi({0,0,0},{vector_length,idxz_max,chunk_size_div},{vector_length,tile_size_compute_yi,1}); Kokkos::parallel_for("ComputeYi",policy_compute_yi,*this); } // Fused ComputeDuidrj, ComputeDeidrj { - // new AoSoA form - // team_size_compute_fused_deidrj is defined in `pair_snap_kokkos.h` - constexpr int team_size = team_size_compute_fused_deidrj; // scratch size: 32 atoms * (twojmax+1) cached values * 2 for u, du, no double buffer const int tile_size = vector_length * (twojmax + 1); - typedef Kokkos::View< complex*, - Kokkos::DefaultExecutionSpace::scratch_memory_space, - Kokkos::MemoryTraits > - ScratchViewType; - int scratch_size = ScratchViewType::shmem_size(2 * team_size * tile_size); + const int scratch_size = scratch_size_helper(2 * team_size_compute_fused_deidrj * tile_size); - // total number of teams needed - int chunk_size_div = (chunk_size + vector_length - 1) / vector_length; - - // (natoms / 32) * (max_neighs) * ("bend" locations) - int n_teams = chunk_size_div * max_neighs * (twojmax + 1); - int n_teams_div = (n_teams + team_size - 1) / team_size; + // total number of teams needed: (natoms / 32) * (max_neighs) * ("bend" locations) + const int n_teams = chunk_size_div * max_neighs * (twojmax + 1); + const int n_teams_div = (n_teams + team_size_compute_fused_deidrj - 1) / team_size_compute_fused_deidrj; // x direction - typename Kokkos::TeamPolicy > policy_fused_deidrj_x(n_teams_div,team_size,vector_length); + typename Kokkos::TeamPolicy > policy_fused_deidrj_x(n_teams_div,team_size_compute_fused_deidrj,vector_length); policy_fused_deidrj_x = policy_fused_deidrj_x.set_scratch_size(0, Kokkos::PerTeam(scratch_size)); Kokkos::parallel_for("ComputeFusedDeidrj<0>",policy_fused_deidrj_x,*this); // y direction - typename Kokkos::TeamPolicy > policy_fused_deidrj_y(n_teams_div,team_size,vector_length); + typename Kokkos::TeamPolicy > policy_fused_deidrj_y(n_teams_div,team_size_compute_fused_deidrj,vector_length); policy_fused_deidrj_y = policy_fused_deidrj_y.set_scratch_size(0, Kokkos::PerTeam(scratch_size)); Kokkos::parallel_for("ComputeFusedDeidrj<1>",policy_fused_deidrj_y,*this); // z direction - typename Kokkos::TeamPolicy > policy_fused_deidrj_z(n_teams_div,team_size,vector_length); + typename Kokkos::TeamPolicy > policy_fused_deidrj_z(n_teams_div,team_size_compute_fused_deidrj,vector_length); policy_fused_deidrj_z = policy_fused_deidrj_z.set_scratch_size(0, Kokkos::PerTeam(scratch_size)); Kokkos::parallel_for("ComputeFusedDeidrj<2>",policy_fused_deidrj_z,*this); @@ -1344,6 +1325,15 @@ void PairSNAPKokkos::check_team_size_reduc team_size = team_size_max/vector_length; } +template +template +int PairSNAPKokkos::scratch_size_helper(int values_per_team) { + typedef Kokkos::View > ScratchViewType; + + return ScratchViewType::shmem_size(values_per_team); +} + + /* ---------------------------------------------------------------------- routines used by template reference classes From dd2fc5df62f1406a61b842aaf5d8931ef26a9573 Mon Sep 17 00:00:00 2001 From: Evan Weinberg Date: Wed, 10 Feb 2021 15:40:22 -0500 Subject: [PATCH 034/731] Introduction of Kokkos::LaunchBounds in Kokkos SNAP. --- src/KOKKOS/pair_snap_kokkos_impl.h | 26 +++++++++++++------------- 1 file changed, 13 insertions(+), 13 deletions(-) diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h index d9ab2420dc..c72793d789 100644 --- a/src/KOKKOS/pair_snap_kokkos_impl.h +++ b/src/KOKKOS/pair_snap_kokkos_impl.h @@ -298,7 +298,7 @@ void PairSNAPKokkos::compute(int eflag_in, // team_size_compute_neigh is defined in `pair_snap_kokkos.h` int scratch_size = scratch_size_helper(team_size_compute_neigh * max_neighs); - typename Kokkos::TeamPolicy policy_neigh(chunk_size,team_size_compute_neigh,vector_length); + typename Kokkos::TeamPolicy,TagPairSNAPComputeNeigh> policy_neigh(chunk_size,team_size_compute_neigh,vector_length); policy_neigh = policy_neigh.set_scratch_size(0, Kokkos::PerTeam(scratch_size)); Kokkos::parallel_for("ComputeNeigh",policy_neigh,*this); } @@ -306,7 +306,7 @@ void PairSNAPKokkos::compute(int eflag_in, //ComputeCayleyKlein { // tile_size_compute_ck is defined in `pair_snap_kokkos.h` - typename Kokkos::MDRangePolicy, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, TagPairSNAPComputeCayleyKlein> + typename Kokkos::MDRangePolicy, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, Kokkos::LaunchBounds, TagPairSNAPComputeCayleyKlein> policy_compute_ck({0,0,0},{vector_length,max_neighs,chunk_size_div},{vector_length,tile_size_compute_ck,1}); Kokkos::parallel_for("ComputeCayleyKlein",policy_compute_ck,*this); } @@ -314,7 +314,7 @@ void PairSNAPKokkos::compute(int eflag_in, //PreUi { // tile_size_pre_ui is defined in `pair_snap_kokkos.h` - typename Kokkos::MDRangePolicy, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, TagPairSNAPPreUi> + typename Kokkos::MDRangePolicy, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, Kokkos::LaunchBounds, TagPairSNAPPreUi> policy_preui({0,0,0},{vector_length,twojmax+1,chunk_size_div},{vector_length,tile_size_pre_ui,1}); Kokkos::parallel_for("PreUi",policy_preui,*this); } @@ -322,7 +322,7 @@ void PairSNAPKokkos::compute(int eflag_in, // ComputeUi w/vector parallelism, shared memory, direct atomicAdd into ulisttot { // team_size_compute_ui is defined in `pair_snap_kokkos.h` - + // scratch size: 32 atoms * (twojmax+1) cached values, no double buffer const int tile_size = vector_length * (twojmax + 1); const int scratch_size = scratch_size_helper(team_size_compute_ui * tile_size); @@ -331,7 +331,7 @@ void PairSNAPKokkos::compute(int eflag_in, const int n_teams = chunk_size_div * max_neighs * (twojmax + 1); const int n_teams_div = (n_teams + team_size_compute_ui - 1) / team_size_compute_ui; - typename Kokkos::TeamPolicy policy_ui(n_teams_div, team_size_compute_ui, vector_length); + typename Kokkos::TeamPolicy,TagPairSNAPComputeUi> policy_ui(n_teams_div, team_size_compute_ui, vector_length); policy_ui = policy_ui.set_scratch_size(0, Kokkos::PerTeam(scratch_size)); Kokkos::parallel_for("ComputeUi",policy_ui,*this); } @@ -339,7 +339,7 @@ void PairSNAPKokkos::compute(int eflag_in, //TransformUi: un-"fold" ulisttot, zero ylist { // team_size_transform_ui is defined in `pair_snap_kokkos.h` - typename Kokkos::MDRangePolicy, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, TagPairSNAPTransformUi> policy_transform_ui({0,0,0},{vector_length,snaKK.idxu_max,chunk_size_div},{vector_length,tile_size_transform_ui,1}); + typename Kokkos::MDRangePolicy, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, Kokkos::LaunchBounds, TagPairSNAPTransformUi> policy_transform_ui({0,0,0},{vector_length,snaKK.idxu_max,chunk_size_div},{vector_length,tile_size_transform_ui,1}); Kokkos::parallel_for("TransformUi",policy_transform_ui,*this); } @@ -349,18 +349,18 @@ void PairSNAPKokkos::compute(int eflag_in, //ComputeZi const int idxz_max = snaKK.idxz_max; - typename Kokkos::MDRangePolicy, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, TagPairSNAPComputeZi> policy_compute_zi({0,0,0},{vector_length,idxz_max,chunk_size_div},{vector_length,tile_size_compute_zi,1}); + typename Kokkos::MDRangePolicy, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, Kokkos::LaunchBounds, TagPairSNAPComputeZi> policy_compute_zi({0,0,0},{vector_length,idxz_max,chunk_size_div},{vector_length,tile_size_compute_zi,1}); Kokkos::parallel_for("ComputeZi",policy_compute_zi,*this); //ComputeBi const int idxb_max = snaKK.idxb_max; - typename Kokkos::MDRangePolicy, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, TagPairSNAPComputeBi> policy_compute_bi({0,0,0},{vector_length,idxb_max,chunk_size_div},{vector_length,tile_size_compute_bi,1}); + typename Kokkos::MDRangePolicy, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, Kokkos::LaunchBounds, TagPairSNAPComputeBi> policy_compute_bi({0,0,0},{vector_length,idxb_max,chunk_size_div},{vector_length,tile_size_compute_bi,1}); Kokkos::parallel_for("ComputeBi",policy_compute_bi,*this); //Transform data layout of blist out of AoSoA //We need this because `blist` gets used in ComputeForce which doesn't //take advantage of AoSoA, which at best would only be beneficial on the margins - typename Kokkos::MDRangePolicy, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, TagPairSNAPTransformBi> policy_transform_bi({0,0,0},{vector_length,idxb_max,chunk_size_div},{vector_length,tile_size_transform_bi,1}); + typename Kokkos::MDRangePolicy, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, Kokkos::LaunchBounds, TagPairSNAPTransformBi> policy_transform_bi({0,0,0},{vector_length,idxb_max,chunk_size_div},{vector_length,tile_size_transform_bi,1}); Kokkos::parallel_for("TransformBi",policy_transform_bi,*this); } @@ -373,7 +373,7 @@ void PairSNAPKokkos::compute(int eflag_in, //ComputeYi // team_size_compute_yi is defined in `pair_snap_kokkos.h` const int idxz_max = snaKK.idxz_max; - typename Kokkos::MDRangePolicy, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, TagPairSNAPComputeYi> policy_compute_yi({0,0,0},{vector_length,idxz_max,chunk_size_div},{vector_length,tile_size_compute_yi,1}); + typename Kokkos::MDRangePolicy, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, Kokkos::LaunchBounds, TagPairSNAPComputeYi> policy_compute_yi({0,0,0},{vector_length,idxz_max,chunk_size_div},{vector_length,tile_size_compute_yi,1}); Kokkos::parallel_for("ComputeYi",policy_compute_yi,*this); } @@ -391,17 +391,17 @@ void PairSNAPKokkos::compute(int eflag_in, const int n_teams_div = (n_teams + team_size_compute_fused_deidrj - 1) / team_size_compute_fused_deidrj; // x direction - typename Kokkos::TeamPolicy > policy_fused_deidrj_x(n_teams_div,team_size_compute_fused_deidrj,vector_length); + typename Kokkos::TeamPolicy,TagPairSNAPComputeFusedDeidrj<0> > policy_fused_deidrj_x(n_teams_div,team_size_compute_fused_deidrj,vector_length); policy_fused_deidrj_x = policy_fused_deidrj_x.set_scratch_size(0, Kokkos::PerTeam(scratch_size)); Kokkos::parallel_for("ComputeFusedDeidrj<0>",policy_fused_deidrj_x,*this); // y direction - typename Kokkos::TeamPolicy > policy_fused_deidrj_y(n_teams_div,team_size_compute_fused_deidrj,vector_length); + typename Kokkos::TeamPolicy,TagPairSNAPComputeFusedDeidrj<1> > policy_fused_deidrj_y(n_teams_div,team_size_compute_fused_deidrj,vector_length); policy_fused_deidrj_y = policy_fused_deidrj_y.set_scratch_size(0, Kokkos::PerTeam(scratch_size)); Kokkos::parallel_for("ComputeFusedDeidrj<1>",policy_fused_deidrj_y,*this); // z direction - typename Kokkos::TeamPolicy > policy_fused_deidrj_z(n_teams_div,team_size_compute_fused_deidrj,vector_length); + typename Kokkos::TeamPolicy,TagPairSNAPComputeFusedDeidrj<2> > policy_fused_deidrj_z(n_teams_div,team_size_compute_fused_deidrj,vector_length); policy_fused_deidrj_z = policy_fused_deidrj_z.set_scratch_size(0, Kokkos::PerTeam(scratch_size)); Kokkos::parallel_for("ComputeFusedDeidrj<2>",policy_fused_deidrj_z,*this); From ca39dea58bb657893322ce68f446b9e32ec1e644 Mon Sep 17 00:00:00 2001 From: Evan Weinberg Date: Wed, 10 Feb 2021 16:07:11 -0500 Subject: [PATCH 035/731] Various cleanup in Kokkos SNAP, replacing verbose Kokkos MDRangePolicy and TeamPolicy types with simpler `using` definitions. No performance implications. --- src/KOKKOS/pair_snap_kokkos.h | 13 +++++++++++++ src/KOKKOS/pair_snap_kokkos_impl.h | 29 +++++++++++++++++------------ 2 files changed, 30 insertions(+), 12 deletions(-) diff --git a/src/KOKKOS/pair_snap_kokkos.h b/src/KOKKOS/pair_snap_kokkos.h index ec59df49aa..e4da89edec 100644 --- a/src/KOKKOS/pair_snap_kokkos.h +++ b/src/KOKKOS/pair_snap_kokkos.h @@ -91,6 +91,19 @@ public: static constexpr int tile_size_compute_yi = 4; static constexpr int team_size_compute_fused_deidrj = sizeof(real_type) == 4 ? 4 : 2; + // Custom MDRangePolicy, Rank3, to reduce verbosity of kernel launches + // This hides the Kokkos::IndexType and Kokkos::Rank<3...> + // and reduces the verbosity of the LaunchBound by hiding the explicit + // multiplication by vector_length + template + using Snap3DRangePolicy = typename Kokkos::MDRangePolicy, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, Kokkos::LaunchBounds, TagPairSNAP>; + + // Custom SnapAoSoATeamPolicy to reduce the verbosity of kernel launches + // This hides the LaunchBounds abstraction by hiding the explicit + // multiplication by vector length + template + using SnapAoSoATeamPolicy = typename Kokkos::TeamPolicy, TagPairSNAP>; + PairSNAPKokkos(class LAMMPS *); ~PairSNAPKokkos(); diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h index c72793d789..2578f3d47c 100644 --- a/src/KOKKOS/pair_snap_kokkos_impl.h +++ b/src/KOKKOS/pair_snap_kokkos_impl.h @@ -298,7 +298,7 @@ void PairSNAPKokkos::compute(int eflag_in, // team_size_compute_neigh is defined in `pair_snap_kokkos.h` int scratch_size = scratch_size_helper(team_size_compute_neigh * max_neighs); - typename Kokkos::TeamPolicy,TagPairSNAPComputeNeigh> policy_neigh(chunk_size,team_size_compute_neigh,vector_length); + SnapAoSoATeamPolicy policy_neigh(chunk_size,team_size_compute_neigh,vector_length); policy_neigh = policy_neigh.set_scratch_size(0, Kokkos::PerTeam(scratch_size)); Kokkos::parallel_for("ComputeNeigh",policy_neigh,*this); } @@ -306,7 +306,7 @@ void PairSNAPKokkos::compute(int eflag_in, //ComputeCayleyKlein { // tile_size_compute_ck is defined in `pair_snap_kokkos.h` - typename Kokkos::MDRangePolicy, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, Kokkos::LaunchBounds, TagPairSNAPComputeCayleyKlein> + Snap3DRangePolicy policy_compute_ck({0,0,0},{vector_length,max_neighs,chunk_size_div},{vector_length,tile_size_compute_ck,1}); Kokkos::parallel_for("ComputeCayleyKlein",policy_compute_ck,*this); } @@ -314,7 +314,7 @@ void PairSNAPKokkos::compute(int eflag_in, //PreUi { // tile_size_pre_ui is defined in `pair_snap_kokkos.h` - typename Kokkos::MDRangePolicy, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, Kokkos::LaunchBounds, TagPairSNAPPreUi> + Snap3DRangePolicy policy_preui({0,0,0},{vector_length,twojmax+1,chunk_size_div},{vector_length,tile_size_pre_ui,1}); Kokkos::parallel_for("PreUi",policy_preui,*this); } @@ -331,7 +331,7 @@ void PairSNAPKokkos::compute(int eflag_in, const int n_teams = chunk_size_div * max_neighs * (twojmax + 1); const int n_teams_div = (n_teams + team_size_compute_ui - 1) / team_size_compute_ui; - typename Kokkos::TeamPolicy,TagPairSNAPComputeUi> policy_ui(n_teams_div, team_size_compute_ui, vector_length); + SnapAoSoATeamPolicy policy_ui(n_teams_div, team_size_compute_ui, vector_length); policy_ui = policy_ui.set_scratch_size(0, Kokkos::PerTeam(scratch_size)); Kokkos::parallel_for("ComputeUi",policy_ui,*this); } @@ -339,7 +339,8 @@ void PairSNAPKokkos::compute(int eflag_in, //TransformUi: un-"fold" ulisttot, zero ylist { // team_size_transform_ui is defined in `pair_snap_kokkos.h` - typename Kokkos::MDRangePolicy, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, Kokkos::LaunchBounds, TagPairSNAPTransformUi> policy_transform_ui({0,0,0},{vector_length,snaKK.idxu_max,chunk_size_div},{vector_length,tile_size_transform_ui,1}); + Snap3DRangePolicy + policy_transform_ui({0,0,0},{vector_length,snaKK.idxu_max,chunk_size_div},{vector_length,tile_size_transform_ui,1}); Kokkos::parallel_for("TransformUi",policy_transform_ui,*this); } @@ -349,18 +350,21 @@ void PairSNAPKokkos::compute(int eflag_in, //ComputeZi const int idxz_max = snaKK.idxz_max; - typename Kokkos::MDRangePolicy, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, Kokkos::LaunchBounds, TagPairSNAPComputeZi> policy_compute_zi({0,0,0},{vector_length,idxz_max,chunk_size_div},{vector_length,tile_size_compute_zi,1}); + Snap3DRangePolicy + policy_compute_zi({0,0,0},{vector_length,idxz_max,chunk_size_div},{vector_length,tile_size_compute_zi,1}); Kokkos::parallel_for("ComputeZi",policy_compute_zi,*this); //ComputeBi const int idxb_max = snaKK.idxb_max; - typename Kokkos::MDRangePolicy, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, Kokkos::LaunchBounds, TagPairSNAPComputeBi> policy_compute_bi({0,0,0},{vector_length,idxb_max,chunk_size_div},{vector_length,tile_size_compute_bi,1}); + Snap3DRangePolicy + policy_compute_bi({0,0,0},{vector_length,idxb_max,chunk_size_div},{vector_length,tile_size_compute_bi,1}); Kokkos::parallel_for("ComputeBi",policy_compute_bi,*this); //Transform data layout of blist out of AoSoA //We need this because `blist` gets used in ComputeForce which doesn't //take advantage of AoSoA, which at best would only be beneficial on the margins - typename Kokkos::MDRangePolicy, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, Kokkos::LaunchBounds, TagPairSNAPTransformBi> policy_transform_bi({0,0,0},{vector_length,idxb_max,chunk_size_div},{vector_length,tile_size_transform_bi,1}); + Snap3DRangePolicy + policy_transform_bi({0,0,0},{vector_length,idxb_max,chunk_size_div},{vector_length,tile_size_transform_bi,1}); Kokkos::parallel_for("TransformBi",policy_transform_bi,*this); } @@ -373,7 +377,8 @@ void PairSNAPKokkos::compute(int eflag_in, //ComputeYi // team_size_compute_yi is defined in `pair_snap_kokkos.h` const int idxz_max = snaKK.idxz_max; - typename Kokkos::MDRangePolicy, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, Kokkos::LaunchBounds, TagPairSNAPComputeYi> policy_compute_yi({0,0,0},{vector_length,idxz_max,chunk_size_div},{vector_length,tile_size_compute_yi,1}); + Snap3DRangePolicy + policy_compute_yi({0,0,0},{vector_length,idxz_max,chunk_size_div},{vector_length,tile_size_compute_yi,1}); Kokkos::parallel_for("ComputeYi",policy_compute_yi,*this); } @@ -391,17 +396,17 @@ void PairSNAPKokkos::compute(int eflag_in, const int n_teams_div = (n_teams + team_size_compute_fused_deidrj - 1) / team_size_compute_fused_deidrj; // x direction - typename Kokkos::TeamPolicy,TagPairSNAPComputeFusedDeidrj<0> > policy_fused_deidrj_x(n_teams_div,team_size_compute_fused_deidrj,vector_length); + SnapAoSoATeamPolicy > policy_fused_deidrj_x(n_teams_div,team_size_compute_fused_deidrj,vector_length); policy_fused_deidrj_x = policy_fused_deidrj_x.set_scratch_size(0, Kokkos::PerTeam(scratch_size)); Kokkos::parallel_for("ComputeFusedDeidrj<0>",policy_fused_deidrj_x,*this); // y direction - typename Kokkos::TeamPolicy,TagPairSNAPComputeFusedDeidrj<1> > policy_fused_deidrj_y(n_teams_div,team_size_compute_fused_deidrj,vector_length); + SnapAoSoATeamPolicy > policy_fused_deidrj_y(n_teams_div,team_size_compute_fused_deidrj,vector_length); policy_fused_deidrj_y = policy_fused_deidrj_y.set_scratch_size(0, Kokkos::PerTeam(scratch_size)); Kokkos::parallel_for("ComputeFusedDeidrj<1>",policy_fused_deidrj_y,*this); // z direction - typename Kokkos::TeamPolicy,TagPairSNAPComputeFusedDeidrj<2> > policy_fused_deidrj_z(n_teams_div,team_size_compute_fused_deidrj,vector_length); + SnapAoSoATeamPolicy > policy_fused_deidrj_z(n_teams_div,team_size_compute_fused_deidrj,vector_length); policy_fused_deidrj_z = policy_fused_deidrj_z.set_scratch_size(0, Kokkos::PerTeam(scratch_size)); Kokkos::parallel_for("ComputeFusedDeidrj<2>",policy_fused_deidrj_z,*this); From 4ee614b5c268693fb9fbc16dae289c3f42f2b170 Mon Sep 17 00:00:00 2001 From: Evan Weinberg Date: Wed, 10 Feb 2021 16:16:09 -0500 Subject: [PATCH 036/731] fix whitespace --- src/KOKKOS/pair_snap_kokkos.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/pair_snap_kokkos.h b/src/KOKKOS/pair_snap_kokkos.h index e4da89edec..2665c3c2ac 100644 --- a/src/KOKKOS/pair_snap_kokkos.h +++ b/src/KOKKOS/pair_snap_kokkos.h @@ -278,7 +278,7 @@ inline double dist2(double* x,double* y); // Utility routine which wraps computing per-team scratch size requirements for // ComputeNeigh, ComputeUi, and ComputeFusedDeidrj template - int scratch_size_helper(int values_per_team); + int scratch_size_helper(int values_per_team); }; From 8e8ef0cf63330504b2a71602fbeb293648bcf3b1 Mon Sep 17 00:00:00 2001 From: Evan Weinberg Date: Wed, 10 Feb 2021 16:51:06 -0500 Subject: [PATCH 037/731] Re-tune tile size for Kokkos SNAP ComputeYi/Zi. --- src/KOKKOS/pair_snap_kokkos.h | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/pair_snap_kokkos.h b/src/KOKKOS/pair_snap_kokkos.h index 2665c3c2ac..9acf3011ce 100644 --- a/src/KOKKOS/pair_snap_kokkos.h +++ b/src/KOKKOS/pair_snap_kokkos.h @@ -85,10 +85,10 @@ public: static constexpr int tile_size_pre_ui = 4; static constexpr int team_size_compute_ui = sizeof(real_type) == 4 ? 8 : 4; static constexpr int tile_size_transform_ui = 4; - static constexpr int tile_size_compute_zi = 4; + static constexpr int tile_size_compute_zi = 8; static constexpr int tile_size_compute_bi = 4; static constexpr int tile_size_transform_bi = 4; - static constexpr int tile_size_compute_yi = 4; + static constexpr int tile_size_compute_yi = 8; static constexpr int team_size_compute_fused_deidrj = sizeof(real_type) == 4 ? 4 : 2; // Custom MDRangePolicy, Rank3, to reduce verbosity of kernel launches From 334c0d9969a1c164b39654258cbd083a85c5ca46 Mon Sep 17 00:00:00 2001 From: Evan Weinberg Date: Wed, 10 Feb 2021 22:26:40 -0500 Subject: [PATCH 038/731] Fix compiler error uncovered by a host-only Kokkos build --- src/KOKKOS/sna_kokkos_impl.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h index 667cc60690..2a44f943d3 100644 --- a/src/KOKKOS/sna_kokkos_impl.h +++ b/src/KOKKOS/sna_kokkos_impl.h @@ -888,7 +888,7 @@ void SNAKokkos::compute_yi(int iatom_mod, template template KOKKOS_INLINE_FUNCTION -void SNAKokkos::compute_fused_deidrj(const typename Kokkos::TeamPolicy::member_type& team, const int iatom_mod, const int j_bend, const int jnbor, const int iatom_div) +void SNAKokkos::compute_fused_deidrj(const typename Kokkos::TeamPolicy::member_type& team, const int iatom_mod, const int j_bend, const int jnbor, const int iatom_div) { // get shared memory offset // scratch size: 32 atoms * (twojmax+1) cached values, no double buffer From d3712787651da28e62bf83f4cf8c88af91c111ad Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 11 Feb 2021 07:54:28 -0500 Subject: [PATCH 039/731] correct dump style cfg label generation --- src/dump_cfg.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/dump_cfg.cpp b/src/dump_cfg.cpp index ed8df72096..b4e6af90cf 100644 --- a/src/dump_cfg.cpp +++ b/src/dump_cfg.cpp @@ -75,7 +75,8 @@ DumpCFG::DumpCFG(LAMMPS *lmp, int narg, char **arg) : if (argi.get_dim() == 1) { std::string newarg(std::to_string(earg[iarg][0])); - newarg += '_' + argi.get_name() + '_' + std::to_string(argi.get_index1()); + newarg += std::string("_") + argi.get_name(); + newarg += std::string("_") + std::to_string(argi.get_index1()); auxname[i] = new char[newarg.size()+1]; strcpy(auxname[i],newarg.c_str()); } else { From 89011570e917250210d84805a79299a4c57f860c Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Pedro=20Antonio=20Santos=20Fl=C3=B3rez?= Date: Thu, 11 Feb 2021 17:59:02 -0300 Subject: [PATCH 040/731] Update MLIAP --- src/MLIAP/mliap_data.cpp | 1 + src/MLIAP/mliap_data.h | 1 + src/MLIAP/mliap_model.cpp | 154 ++++++++++++++++++--- src/MLIAP/mliap_model.h | 6 +- src/MLIAP/mliap_model_nn.cpp | 220 ++++++++++++++++++++++++++++++ src/MLIAP/mliap_model_nn.h | 60 ++++++++ src/MLIAP/pair_mliap.cpp | 5 + src/mliap_model_python_couple.pyx | 120 ++++++++++++++++ 8 files changed, 550 insertions(+), 17 deletions(-) create mode 100644 src/MLIAP/mliap_model_nn.cpp create mode 100644 src/MLIAP/mliap_model_nn.h create mode 100644 src/mliap_model_python_couple.pyx diff --git a/src/MLIAP/mliap_data.cpp b/src/MLIAP/mliap_data.cpp index 8eff580dd7..49b6740d7d 100644 --- a/src/MLIAP/mliap_data.cpp +++ b/src/MLIAP/mliap_data.cpp @@ -44,6 +44,7 @@ MLIAPData::MLIAPData(LAMMPS *lmp, int gradgradflag_in, int *map_in, ndescriptors = descriptor->ndescriptors; nelements = descriptor->nelements; nparams = model->get_nparams(); + nlayers = model->nlayers; gamma_nnz = model->get_gamma_nnz(this); ndims_force = 3; diff --git a/src/MLIAP/mliap_data.h b/src/MLIAP/mliap_data.h index 7fb60bd723..4199187e2a 100644 --- a/src/MLIAP/mliap_data.h +++ b/src/MLIAP/mliap_data.h @@ -41,6 +41,7 @@ class MLIAPData : protected Pointers { int ndescriptors; // number of descriptors int nparams; // number of model parameters per element int nelements; // number of elements + int nlayers; // number of layers per element // data structures for grad-grad list (gamma) diff --git a/src/MLIAP/mliap_model.cpp b/src/MLIAP/mliap_model.cpp index f993aeb725..67abe3d19f 100644 --- a/src/MLIAP/mliap_model.cpp +++ b/src/MLIAP/mliap_model.cpp @@ -36,7 +36,9 @@ MLIAPModel::MLIAPModel(LAMMPS *lmp, char *) : Pointers(lmp) nparams = 0; nelements = 0; ndescriptors = 0; + nlayers = 0; nonlinearflag = 0; + nnflag = 0; } /* ---------------------------------------------------------------------- */ @@ -77,6 +79,9 @@ void MLIAPModel::set_ndescriptors(int ndescriptors_in) MLIAPModelSimple::MLIAPModelSimple(LAMMPS *lmp, char *coefffilename) : MLIAPModel(lmp, coefffilename) { coeffelem = nullptr; + nnodes = nullptr; + activation = nullptr; + scale = nullptr; if (coefffilename) read_coeffs(coefffilename); } @@ -85,6 +90,11 @@ MLIAPModelSimple::MLIAPModelSimple(LAMMPS *lmp, char *coefffilename) : MLIAPMode MLIAPModelSimple::~MLIAPModelSimple() { memory->destroy(coeffelem); + if (nnflag) { + memory->destroy(nnodes); + memory->destroy(activation); + memory->destroy(scale); + } } /* ---------------------------------------------------------------------- */ @@ -102,7 +112,7 @@ void MLIAPModelSimple::read_coeffs(char *coefffilename) coefffilename,utils::getsyserror())); } - char line[MAXLINE],*ptr; + char line[MAXLINE],*ptr, *tstr; int eof = 0; int n; @@ -123,6 +133,10 @@ void MLIAPModelSimple::read_coeffs(char *coefffilename) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; + if ((ptr = strstr(line,"nn"))) { + *ptr = '\0'; + nnflag = 1; + } nwords = utils::count_words(line); } if (nwords != 2) @@ -144,10 +158,49 @@ void MLIAPModelSimple::read_coeffs(char *coefffilename) memory->create(coeffelem,nelements,nparams,"mliap_snap_model:coeffelem"); + if (nnflag == 0) { + // Loop over nelements blocks in the coefficient file - for (int ielem = 0; ielem < nelements; ielem++) { - for (int icoeff = 0; icoeff < nparams; icoeff++) { + for (int ielem = 0; ielem < nelements; ielem++) { + for (int icoeff = 0; icoeff < nparams; icoeff++) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpcoeff); + if (ptr == nullptr) { + eof = 1; + fclose(fpcoeff); + } else n = strlen(line) + 1; + } + + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) + error->all(FLERR,"Incorrect format in MLIAPModel coefficient file"); + MPI_Bcast(&n,1,MPI_INT,0,world); + MPI_Bcast(line,n,MPI_CHAR,0,world); + + try { + ValueTokenizer coeffs(utils::trim_comment(line)); + if (coeffs.count() != 1) + throw TokenizerException("Wrong number of items",""); + coeffelem[ielem][icoeff] = coeffs.next_double(); + } catch (TokenizerException &e) { + error->all(FLERR,fmt::format("Incorrect format in MLIAPModel " + "coefficient file: {}",e.what())); + } + } + } + + if (comm->me == 0) fclose(fpcoeff); + } + + // set up the NET parameters + + else { + int stats = 0; + int ielem = 0; + int l = 0; + + while (1) { if (comm->me == 0) { ptr = fgets(line,MAXLINE,fpcoeff); if (ptr == nullptr) { @@ -157,24 +210,88 @@ void MLIAPModelSimple::read_coeffs(char *coefffilename) } MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) - error->all(FLERR,"Incorrect format in MLIAPModel coefficient file"); + if (eof) break; MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); + + // strip comment, skip line if blank - try { - ValueTokenizer coeffs(utils::trim_comment(line)); - if (coeffs.count() != 1) - throw TokenizerException("Wrong number of items",""); - coeffelem[ielem][icoeff] = coeffs.next_double(); - } catch (TokenizerException &e) { - error->all(FLERR,fmt::format("Incorrect format in MLIAPModel " - "coefficient file: {}",e.what())); + if ((ptr = strchr(line,'#'))) *ptr = '\0'; + nwords = utils::trim_and_count_words(line); + if (nwords == 0) continue; + +// std::cout << "nwords : " << nwords << std::endl; +// std::cout << "line : " << std::string(line) << std::endl; + + if (stats == 0) { // Header NET + tstr = strtok(line,"' \t\n\r\f"); +// std::cout << "is ok NET? : " << tstr << std::endl; + if (strncmp(tstr, "NET", 3) != 0) error->all(FLERR,"Incorrect format in NET coefficient file"); + + ndescriptors = atoi(strtok(nullptr,"' \t\n\r\f")); +// std::cout << "ndescriptors : " << tstr << std::endl; + nlayers = atoi(strtok(nullptr,"' \t\n\r\f")); +// std::cout << "nlayers : " << nparams << std::endl; + + memory->create(activation,nlayers,"mliap_model:activation"); + memory->create(nnodes,nlayers,"mliap_model:nnodes"); + memory->create(scale,nelements,2,ndescriptors,"mliap_model:scale"); + + for (int ilayer = 0; ilayer < nlayers; ilayer++) { + tstr = strtok(NULL,"' \t\n\r\f"); +// std::cout << "AF of layer " << ilayer+1 << " :" << tstr << std::endl; + nnodes[ilayer] = atoi(strtok(NULL,"' \t\n\r\f")); +// std::cout << "nnodes of layer " << ilayer+1 << " :" << nnodes[ilayer] << std::endl; + + if (strncmp(tstr, "linear", 6) == 0) activation[ilayer] = 0; + else if (strncmp(tstr, "sigmoid", 7) == 0) activation[ilayer] = 1; + else if (strncmp(tstr, "tanh", 4) == 0) activation[ilayer] = 2; + else if (strncmp(tstr, "relu", 4) == 0) activation[ilayer] = 3; + else activation[ilayer] = 4; + } + + stats = 1; + + } else if (stats == 1) { + scale[ielem][0][l] = atof(strtok(line,"' \t\n\r\f")); + for (int icoeff = 1; icoeff < nwords; icoeff++) { + scale[ielem][0][l+icoeff] = atof(strtok(nullptr,"' \t\n\r\f")); + } + l += nwords; + if (l == ndescriptors) { + stats = 2; + l = 0; + } + + } else if (stats == 2) { + scale[ielem][1][l] = atof(strtok(line,"' \t\n\r\f")); + for (int icoeff = 1; icoeff < nwords; icoeff++) { + scale[ielem][1][l+icoeff] = atof(strtok(nullptr,"' \t\n\r\f")); + } + l += nwords; + if (l == ndescriptors) { + stats = 3; + l = 0; + } + + // set up coeff lists + + } else if (stats == 3) { + // if (nwords > 5) error->all(FLERR,"Incorrect format in coefficient file"); + + coeffelem[ielem][l] = atof(strtok(line,"' \t\n\r\f")); + for (int icoeff = 1; icoeff < nwords; icoeff++) { + coeffelem[ielem][l+icoeff] = atof(strtok(nullptr,"' \t\n\r\f")); + } + l += nwords; + if (l == nparams) { + stats = 0; + ielem++; + } } - } } - if (comm->me == 0) fclose(fpcoeff); + } } /* ---------------------------------------------------------------------- @@ -185,7 +302,12 @@ double MLIAPModelSimple::memory_usage() { double bytes = 0; - bytes += (double)nelements*nparams*sizeof(double); // coeffelem + bytes += (double)nelements*nparams*sizeof(double); // coeffelem + if (nnflag) { + bytes += (double)nelements*2*ndescriptors*sizeof(double); // scale + bytes += (int)nlayers*sizeof(int); // nnodes + bytes += (int)nlayers*sizeof(int); // activation + } return bytes; } diff --git a/src/MLIAP/mliap_model.h b/src/MLIAP/mliap_model.h index 96cfff0a3d..9506f063c2 100644 --- a/src/MLIAP/mliap_model.h +++ b/src/MLIAP/mliap_model.h @@ -33,8 +33,10 @@ public: virtual double memory_usage()=0; int nelements; // # of unique elements int nonlinearflag; // 1 if gradient() requires descriptors + int nnflag; // 1 if model is nn int ndescriptors; // number of descriptors int nparams; // number of parameters per element + int nlayers; // number of layers per element protected: virtual void read_coeffs(char *)=0; @@ -47,9 +49,11 @@ public: virtual double memory_usage(); protected: + int *activation; // activation functions + int *nnodes; // number of nodes per layer + double ***scale; // element scale values double **coeffelem; // element coefficients virtual void read_coeffs(char *); - }; } diff --git a/src/MLIAP/mliap_model_nn.cpp b/src/MLIAP/mliap_model_nn.cpp new file mode 100644 index 0000000000..d8671c8ab2 --- /dev/null +++ b/src/MLIAP/mliap_model_nn.cpp @@ -0,0 +1,220 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + 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 "mliap_model_nn.h" +#include "pair_mliap.h" +#include "mliap_data.h" +#include "error.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +MLIAPModelNN::MLIAPModelNN(LAMMPS* lmp, char* coefffilename) : + MLIAPModelSimple(lmp, coefffilename) +{ + ndescriptors = ndescriptors; +} + +/* ---------------------------------------------------------------------- */ + +MLIAPModelNN::~MLIAPModelNN(){} + +/* ---------------------------------------------------------------------- + get number of parameters + ---------------------------------------------------------------------- */ + +int MLIAPModelNN::get_nparams() +{ + if (nparams == 0) { + if (ndescriptors == 0) error->all(FLERR,"ndescriptors not defined"); + } + return nparams; +} + +/* ---------------------------------------------------------------------- + Calculate model gradients w.r.t descriptors + for each atom beta_i = dE(B_i)/dB_i + ---------------------------------------------------------------------- */ + +void MLIAPModelNN::compute_gradients(MLIAPData* data) +{ + data->energy = 0.0; + + for (int ii = 0; ii < data->natoms; ii++) { + const int i = data->iatoms[ii]; + const int ielem = data->ielems[ii]; + const int nl = data->nlayers; + + double* coeffi = coeffelem[ielem]; + double** scalei = scale[ielem]; + double **nodes, **dnodes, **bnodes; + + nodes = new double*[nl]; + dnodes = new double*[nl]; + bnodes = new double*[nl]; + for (int l=0; lndescriptors; icoeff++) { + nodes[0][n] += coeffi[n*((data->ndescriptors)+1)+icoeff+1] * (data->descriptors[ii][icoeff] - scalei[0][icoeff]) / scalei[1][icoeff]; + } + if (activation[0] == 1) { + nodes[0][n] = sigm(nodes[0][n] + coeffi[n*((data->ndescriptors)+1)], dnodes[0][n]); + } + else if (activation[0] == 2) { + nodes[0][n] = tanh(nodes[0][n] + coeffi[n*((data->ndescriptors)+1)], dnodes[0][n]); + } + else if (activation[0] == 3) { + nodes[0][n] = relu(nodes[0][n] + coeffi[n*((data->ndescriptors)+1)], dnodes[0][n]); + } + else { + nodes[0][n] += coeffi[n*((data->ndescriptors)+1)]; + dnodes[0][n] = 1; + } + } + + // hidden~output + int k = 0; + if (nl > 1) { + k += ((data->ndescriptors)+1)*nnodes[0]; + for (int l=1; l < nl; l++) { + for (int n=0; n < nnodes[l]; n++) { + nodes[l][n] = 0; + for (int j=0; j < nnodes[l-1]; j++) { + nodes[l][n] += coeffi[k+n*(nnodes[l-1]+1)+j+1] * nodes[l-1][j]; + } + if (activation[l] == 1) { + nodes[l][n] = sigm(nodes[l][n] + coeffi[k+n*(nnodes[l-1]+1)], dnodes[l][n]); + } + else if (activation[l] == 2) { + nodes[l][n] = tanh(nodes[l][n] + coeffi[k+n*(nnodes[l-1]+1)], dnodes[l][n]); + } + else if (activation[l] == 3) { + nodes[l][n] = relu(nodes[l][n] + coeffi[k+n*(nnodes[l-1]+1)], dnodes[l][n]); + } + else { + nodes[l][n] += coeffi[k+n*(nnodes[l-1]+1)]; + dnodes[l][n] = 1; + } + } + k += (nnodes[l-1]+1)*nnodes[l]; + } + } + + // backwardprop + // output layer dnode initialized to 1. + + for (int n=0; n 1) { + for (int l=nl-1; l>0; l--) { + k -= (nnodes[l-1]+1)*nnodes[l]; + for (int n=0; n= 1) { + bnodes[l-1][n] *= dnodes[l-1][n]; + } + } + } + } + + for (int icoeff = 0; icoeff < data->ndescriptors; icoeff++) { + data->betas[ii][icoeff] = 0; + for (int j=0; jbetas[ii][icoeff] += coeffi[j*((data->ndescriptors)+1)+icoeff+1] * bnodes[0][j]; + } + data->betas[ii][icoeff] = data->betas[ii][icoeff]/scalei[1][icoeff]; + } + + if (data->eflag) { + + // energy of atom I (E_i) + + double etmp = nodes[nl-1][0]; + + data->energy += etmp; + data->eatoms[ii] = etmp; + } + // Deleting the variables + + for (int n=0; nall(FLERR,"compute_gradgrads not implemented"); +} + +/* ---------------------------------------------------------------------- + calculate gradients of forces w.r.t. parameters + egradient is derivative of energy w.r.t. parameters + ---------------------------------------------------------------------- */ + +void MLIAPModelNN::compute_force_gradients(class MLIAPData* data) +{ + error->all(FLERR,"compute_force_gradients not implemented"); +} + +/* ---------------------------------------------------------------------- + count the number of non-zero entries in gamma matrix + ---------------------------------------------------------------------- */ + +int MLIAPModelNN::get_gamma_nnz(class MLIAPData* data) +{ + // todo: get_gamma_nnz + return 0; +} + diff --git a/src/MLIAP/mliap_model_nn.h b/src/MLIAP/mliap_model_nn.h new file mode 100644 index 0000000000..aa9f6a2338 --- /dev/null +++ b/src/MLIAP/mliap_model_nn.h @@ -0,0 +1,60 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + 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 LMP_MLIAP_MODEL_NN_H +#define LMP_MLIAP_MODEL_NN_H + +#include "mliap_model.h" +#include + +namespace LAMMPS_NS { + +class MLIAPModelNN : public MLIAPModelSimple { +public: + MLIAPModelNN(LAMMPS*, char* = nullptr); + ~MLIAPModelNN(); + virtual int get_nparams(); + virtual int get_gamma_nnz(class MLIAPData*); + virtual void compute_gradients(class MLIAPData*); + virtual void compute_gradgrads(class MLIAPData*); + virtual void compute_force_gradients(class MLIAPData*); + +protected: +}; + +} + +static inline double sigm(double x, double &deriv) { + double expl = 1./(1.+exp(-x)); + deriv = expl*(1-expl); + return expl; +} + +static inline double tanh(double x, double &deriv) { + double expl = 2./(1.+exp(-2.*x))-1; + deriv = 1.-expl*expl; + return expl; +} + +static inline double relu(double x, double &deriv) { + if (x > 0) { + deriv = 1.; + return x; + } else { + deriv = 0.; + return 0; + } +} + +#endif + diff --git a/src/MLIAP/pair_mliap.cpp b/src/MLIAP/pair_mliap.cpp index ef8a4c974e..f280795399 100644 --- a/src/MLIAP/pair_mliap.cpp +++ b/src/MLIAP/pair_mliap.cpp @@ -20,6 +20,7 @@ #include "mliap_data.h" #include "mliap_model_linear.h" #include "mliap_model_quadratic.h" +#include "mliap_model_nn.h" #include "mliap_descriptor_snap.h" #ifdef MLIAP_PYTHON #include "mliap_model_python.h" @@ -152,6 +153,10 @@ void PairMLIAP::settings(int narg, char ** arg) if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command"); model = new MLIAPModelQuadratic(lmp,arg[iarg+2]); iarg += 3; + } else if (strcmp(arg[iarg+1],"nn") == 0) { + if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command"); + model = new MLIAPModelNN(lmp,arg[iarg+2]); + iarg += 3; #ifdef MLIAP_PYTHON } else if (strcmp(arg[iarg+1],"mliappy") == 0) { if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command"); diff --git a/src/mliap_model_python_couple.pyx b/src/mliap_model_python_couple.pyx new file mode 100644 index 0000000000..1f04964ef6 --- /dev/null +++ b/src/mliap_model_python_couple.pyx @@ -0,0 +1,120 @@ +# cython: language_level=3 +# distutils: language = c++ + +cimport cython + +import pickle + +# For converting C arrays to numpy arrays +import numpy as np + +# For converting void * to integer for tracking object identity +from libc.stdint cimport uintptr_t + +from libcpp.string cimport string + + +cdef extern from "mliap_data.h" namespace "LAMMPS_NS": + cdef cppclass MLIAPData: + # Array shapes + int natoms + int ndescriptors + + # Input data + int * ielems # types for all atoms in list + double ** descriptors # descriptors for all atoms in list + + # Output data to write to + double ** betas # betas for all atoms in list + double * eatoms # energy for all atoms in list + double energy + +cdef extern from "mliap_model_python.h" namespace "LAMMPS_NS": + cdef cppclass MLIAPModelPython: + void connect_param_counts() + + +class MLIAPPYModelNotLinked(Exception): pass + + +LOADED_MODELS = {} + +cdef object c_id(MLIAPModelPython * c_model): + """ + Use python-style id of object to keep track of identity. + Note, this is probably not a perfect general strategy but it should work fine with LAMMPS pair styles. + """ + return int( c_model) + +cdef object retrieve(MLIAPModelPython * c_model) with gil: + try: + model = LOADED_MODELS[c_id(c_model)] + except KeyError as ke: + raise KeyError("Model has not been loaded.") from ke + if model is None: + raise MLIAPPYModelNotLinked("Model not linked, connect the model from the python side.") + return model + +cdef public int MLIAPPY_load_model(MLIAPModelPython * c_model, char* fname) with gil: + str_fname = fname.decode('utf-8') # Python 3 only; not Python 2 not supported. + if str_fname == "LATER": + model = None + returnval = 0 + else: + if str_fname.endswith(".pt") or str_fname.endswith('.pth'): + import torch + model = torch.load(str_fname) + else: + with open(str_fname,'rb') as pfile: + model = pickle.load(pfile) + returnval = 1 + LOADED_MODELS[c_id(c_model)] = model + return returnval + +def load_from_python(model): + unloaded_models = [k for k, v in LOADED_MODELS.items() if v is None] + num_models = len(unloaded_models) + cdef MLIAPModelPython * lmp_model + + if num_models == 0: + raise ValueError("No model in the waiting area.") + elif num_models > 1: + raise ValueError("Model is amibguous, more than one model in waiting area.") + else: + c_id = unloaded_models[0] + LOADED_MODELS[c_id]=model + lmp_model = c_id + lmp_model.connect_param_counts() + + +cdef public void MLIAPPY_unload_model(MLIAPModelPython * c_model) with gil: + del LOADED_MODELS[c_id(c_model)] + +cdef public int MLIAPPY_nparams(MLIAPModelPython * c_model) with gil: + return int(retrieve(c_model).n_params) + +cdef public int MLIAPPY_nelements(MLIAPModelPython * c_model) with gil: + return int(retrieve(c_model).n_elements) + +cdef public int MLIAPPY_ndescriptors(MLIAPModelPython * c_model) with gil: + return int(retrieve(c_model).n_descriptors) + +cdef public void MLIAPPY_compute_gradients(MLIAPModelPython * c_model, MLIAPData * data) with gil: + model = retrieve(c_model) + + n_d = data.ndescriptors + n_a = data.natoms + + # Make numpy arrays from pointers + beta_np = np.asarray( &data.betas[0][0]) + desc_np = np.asarray( &data.descriptors[0][0]) + elem_np = np.asarray( &data.ielems[0]) + en_np = np.asarray( &data.eatoms[0]) + + # Invoke python model on numpy arrays. + model(elem_np,desc_np,beta_np,en_np) + + # Get the total energy from the atom energy. + energy = np.sum(en_np) + data.energy = energy + return From 7da64cba891b4e3272655f9a6bc367402f01a6e7 Mon Sep 17 00:00:00 2001 From: Plimpton Date: Wed, 10 Feb 2021 16:21:25 -0700 Subject: [PATCH 041/731] fix issues with multiple uses of create_bonds command --- doc/src/create_bonds.rst | 10 ++++++++++ src/create_bonds.cpp | 2 +- src/neigh_request.cpp | 2 ++ 3 files changed, 13 insertions(+), 1 deletion(-) diff --git a/doc/src/create_bonds.rst b/doc/src/create_bonds.rst index b69fd909f0..056b60c7aa 100644 --- a/doc/src/create_bonds.rst +++ b/doc/src/create_bonds.rst @@ -125,6 +125,16 @@ cannot appear in the neighbor list, to avoid creation of duplicate bonds. The neighbor list for all atom type pairs must also extend to a distance that encompasses the *rmax* for new bonds to create. +.. note:: + + If you want to create bonds between pairs of 1-3 or 1-4 atoms in + the current bond topology, then you need to use :doc:`special_bonds + lj 0 1 1 ` to insure those pairs appear in the + neighbor list. They will not appear with the default special_bonds + settings which are zero for 1-2, 1-3, and 1-4 atoms. 1-3 or 1-4 + atoms are those which are 2 hops or 3 hops apart in the bond + topology. + An additional requirement for this style is that your system must be ready to perform a simulation. This means, for example, that all :doc:`pair_style ` coefficients be set via the diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp index 7ee17bcfcc..e5274d2cf8 100644 --- a/src/create_bonds.cpp +++ b/src/create_bonds.cpp @@ -233,7 +233,7 @@ void CreateBonds::many() // build neighbor list this command needs based on earlier request NeighList *list = neighbor->lists[irequest]; - neighbor->build_one(list); + neighbor->build_one(list,1); // loop over all neighs of each atom // compute distance between two atoms consistently on both procs diff --git a/src/neigh_request.cpp b/src/neigh_request.cpp index 0d4818fbe1..2339783d14 100644 --- a/src/neigh_request.cpp +++ b/src/neigh_request.cpp @@ -225,6 +225,8 @@ void NeighRequest::copy_request(NeighRequest *other, int skipflag) int i,j; int ntypes = atom->ntypes; + skip = other->skip; + if (other->iskip) { iskip = new int[ntypes+1]; for (i = 1; i <= ntypes; i++) From 258452d1d4ba18604ed4e413996eb525a44a0d09 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 10 Feb 2021 18:40:25 -0500 Subject: [PATCH 042/731] whitespace --- src/neigh_request.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/neigh_request.cpp b/src/neigh_request.cpp index 2339783d14..8c8168952e 100644 --- a/src/neigh_request.cpp +++ b/src/neigh_request.cpp @@ -226,7 +226,7 @@ void NeighRequest::copy_request(NeighRequest *other, int skipflag) int ntypes = atom->ntypes; skip = other->skip; - + if (other->iskip) { iskip = new int[ntypes+1]; for (i = 1; i <= ntypes; i++) From d83827508fd4c66737318f44c1e21728651d22af Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 10 Feb 2021 20:14:19 -0500 Subject: [PATCH 043/731] use neighbor->nrequest to be safer, since neighbor->nlist may be larger --- src/USER-INTEL/npair_skip_intel.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/USER-INTEL/npair_skip_intel.cpp b/src/USER-INTEL/npair_skip_intel.cpp index 4f6648ddc1..53900f116f 100644 --- a/src/USER-INTEL/npair_skip_intel.cpp +++ b/src/USER-INTEL/npair_skip_intel.cpp @@ -55,8 +55,8 @@ void NPairSkipIntel::copy_neighbor_info() { NPair::copy_neighbor_info(); if (_full_props) delete []_full_props; - _full_props = new int[neighbor->nlist]; - for (int i = 0; i < neighbor->nlist; i++) + _full_props = new int[neighbor->nrequest]; + for (int i = 0; i < neighbor->nrequest; i++) _full_props[i] = neighbor->requests[i]->full; } From bd547a3c4285549d822aaf30c23636a442898ad7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 6 Feb 2021 18:28:18 -0500 Subject: [PATCH 044/731] Step version strings for next patch release --- doc/lammps.1 | 2 +- src/version.h | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/lammps.1 b/doc/lammps.1 index 299f8538b0..12cff4eeec 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,4 +1,4 @@ -.TH LAMMPS "24 December 2020" "2020-12-24" +.TH LAMMPS "9 February 2021" "2021-02-09" .SH NAME .B LAMMPS \- Molecular Dynamics Simulator. diff --git a/src/version.h b/src/version.h index f812b62821..c04929c145 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "24 Dec 2020" +#define LAMMPS_VERSION "9 Feb 2021" From a742935817e891e99a672befae9ba999e0a21528 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 9 Feb 2021 21:34:08 -0500 Subject: [PATCH 045/731] change version strings to 10 Feb 2021 --- doc/lammps.1 | 2 +- src/version.h | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/lammps.1 b/doc/lammps.1 index 12cff4eeec..9351ba5636 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,4 +1,4 @@ -.TH LAMMPS "9 February 2021" "2021-02-09" +.TH LAMMPS "10 February 2021" "2021-02-10" .SH NAME .B LAMMPS \- Molecular Dynamics Simulator. diff --git a/src/version.h b/src/version.h index c04929c145..84541d4456 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "9 Feb 2021" +#define LAMMPS_VERSION "10 Feb 2021" From 45ba0bd3133c265f3020aab7d89654496114ef0f Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Fri, 12 Feb 2021 05:24:29 -0600 Subject: [PATCH 046/731] refactor kim commands by @akohlmey --- src/KIM/kim_init.h | 7 ------- src/KIM/kim_interactions.h | 7 ------- src/KIM/kim_param.h | 7 ------- src/KIM/kim_property.cpp | 4 ++-- src/KIM/kim_property.h | 11 ++--------- src/KIM/kim_query.h | 7 ------- 6 files changed, 4 insertions(+), 39 deletions(-) diff --git a/src/KIM/kim_init.h b/src/KIM/kim_init.h index 8fa3247b22..6937ab7677 100644 --- a/src/KIM/kim_init.h +++ b/src/KIM/kim_init.h @@ -56,12 +56,6 @@ Designed for use with the kim-api-2.1.0 (and newer) package ------------------------------------------------------------------------- */ -#ifdef COMMAND_CLASS - -CommandStyle(kim_init,KimInit) - -#else - #ifndef LMP_KIM_INIT_H #define LMP_KIM_INIT_H @@ -89,7 +83,6 @@ class KimInit : protected Pointers { } -#endif #endif /* ERROR/WARNING messages: diff --git a/src/KIM/kim_interactions.h b/src/KIM/kim_interactions.h index 071e5b284f..8790f2df14 100644 --- a/src/KIM/kim_interactions.h +++ b/src/KIM/kim_interactions.h @@ -56,12 +56,6 @@ Designed for use with the kim-api-2.1.0 (and newer) package ------------------------------------------------------------------------- */ -#ifdef COMMAND_CLASS - -CommandStyle(kim_interactions,KimInteractions) - -#else - #ifndef LMP_KIM_INTERACTIONS_H #define LMP_KIM_INTERACTIONS_H @@ -81,7 +75,6 @@ class KimInteractions : protected Pointers { } -#endif #endif /* ERROR/WARNING messages: diff --git a/src/KIM/kim_param.h b/src/KIM/kim_param.h index 3e20207cca..bfc27a71bf 100644 --- a/src/KIM/kim_param.h +++ b/src/KIM/kim_param.h @@ -55,12 +55,6 @@ Designed for use with the kim-api-2.1.0 (and newer) package ------------------------------------------------------------------------- */ -#ifdef COMMAND_CLASS - -CommandStyle(kim_param, KimParam) - -#else - #ifndef LMP_KIM_PARAM_H #define LMP_KIM_PARAM_H @@ -82,7 +76,6 @@ public: } // namespace LAMMPS_NS #endif // LMP_KIM_PARAM_H -#endif // COMMAND_CLASS /* ERROR/WARNING messages: diff --git a/src/KIM/kim_property.cpp b/src/KIM/kim_property.cpp index 17d8778c7a..3fb46d442f 100644 --- a/src/KIM/kim_property.cpp +++ b/src/KIM/kim_property.cpp @@ -70,7 +70,7 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -kimProperty::kimProperty(LAMMPS *lmp) : Pointers(lmp) +KimProperty::KimProperty(LAMMPS *lmp) : Pointers(lmp) { // one-time initialization of Python interpreter python->init(); @@ -82,7 +82,7 @@ kimProperty::kimProperty(LAMMPS *lmp) : Pointers(lmp) } } -void kimProperty::command(int narg, char **arg) +void KimProperty::command(int narg, char **arg) { #if LMP_PYTHON #if PY_MAJOR_VERSION >= 3 diff --git a/src/KIM/kim_property.h b/src/KIM/kim_property.h index ff5faa6781..11729433b5 100644 --- a/src/KIM/kim_property.h +++ b/src/KIM/kim_property.h @@ -53,12 +53,6 @@ Designed for use with the kim-api-2.1.0 (and newer) package ------------------------------------------------------------------------- */ -#ifdef COMMAND_CLASS - -CommandStyle(kim_property, kimProperty) - -#else - #ifndef LMP_KIM_PROPERTY_H #define LMP_KIM_PROPERTY_H @@ -67,10 +61,10 @@ CommandStyle(kim_property, kimProperty) namespace LAMMPS_NS { -class kimProperty : protected Pointers +class KimProperty : protected Pointers { public: - kimProperty(class LAMMPS *lmp); + KimProperty(class LAMMPS *lmp); void command(int, char **); }; @@ -78,7 +72,6 @@ public: } // namespace LAMMPS_NS #endif // LMP_KIM_PROPERTY_H -#endif // COMMAND_CLASS /* ERROR/WARNING messages: diff --git a/src/KIM/kim_query.h b/src/KIM/kim_query.h index f2523f5a98..ce59e2f67f 100644 --- a/src/KIM/kim_query.h +++ b/src/KIM/kim_query.h @@ -55,12 +55,6 @@ Designed for use with the kim-api-2.1.0 (and newer) package ------------------------------------------------------------------------- */ -#ifdef COMMAND_CLASS - -CommandStyle(kim_query,KimQuery) - -#else - #ifndef LMP_KIM_QUERY_H #define LMP_KIM_QUERY_H @@ -76,7 +70,6 @@ class KimQuery : protected Pointers { } -#endif #endif /* ERROR/WARNING messages: From 856c9064fb9633629dfd3882c2a549175b9585e8 Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Fri, 12 Feb 2021 06:16:19 -0600 Subject: [PATCH 047/731] prototype implementation for KIM wrapper command by @akohlmey --- src/KIM/kim_command.cpp | 96 +++++++++++++++++++++++++++++++++++++++++ src/KIM/kim_command.h | 83 +++++++++++++++++++++++++++++++++++ 2 files changed, 179 insertions(+) create mode 100644 src/KIM/kim_command.cpp create mode 100644 src/KIM/kim_command.h diff --git a/src/KIM/kim_command.cpp b/src/KIM/kim_command.cpp new file mode 100644 index 0000000000..699aa4371b --- /dev/null +++ b/src/KIM/kim_command.cpp @@ -0,0 +1,96 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + 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) +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + This program is free software; you can redistribute it and/or modify it + under the terms of the GNU General Public License as published by the Free + Software Foundation; either version 2 of the License, or (at your option) + any later version. + + This program is distributed in the hope that it will be useful, but WITHOUT + ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or + FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for + more details. + + You should have received a copy of the GNU General Public License along with + this program; if not, see . + + Linking LAMMPS statically or dynamically with other modules is making a + combined work based on LAMMPS. Thus, the terms and conditions of the GNU + General Public License cover the whole combination. + + In addition, as a special exception, the copyright holders of LAMMPS give + you permission to combine LAMMPS with free software programs or libraries + that are released under the GNU LGPL and with code included in the standard + release of the "kim-api" under the CDDL (or modified versions of such code, + with unchanged license). You may copy and distribute such a system following + the terms of the GNU GPL for LAMMPS and the licenses of the other code + concerned, provided that you include the source code of that other code + when and as the GNU GPL requires distribution of source code. + + Note that people who make modified versions of LAMMPS are not obligated to + grant this special exception for their modified versions; it is their choice + whether to do so. The GNU General Public License gives permission to release + a modified version without this exception; this exception also makes it + possible to release a modified version which carries forward this exception. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Designed for use with the kim-api-2.1.0 (and newer) package +------------------------------------------------------------------------- */ + +#include "kim_command.h" + +#include "error.h" + +// include KIM sub-command headers here +#include "kim_init.h" +#include "kim_interactions.h" +#include "kim_param.h" +#include "kim_property.h" +#include "kim_query.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +void KimCommand::command(int narg, char **arg) +{ + if (narg < 1) error->all(FLERR,"Illegal kim command"); + + const std::string subcmd(arg[0]); + narg--; + arg++; + + if (subcmd == "init") { + KimInit *cmd = new KimInit(lmp); + cmd->command(narg,arg); + } else if (subcmd == "interactions") { + KimInteractions *cmd = new KimInteractions(lmp); + cmd->command(narg,arg); + } else if (subcmd == "param") { + KimParam *cmd = new KimParam(lmp); + cmd->command(narg,arg); + } else if (subcmd == "property") { + KimProperty *cmd = new KimProperty(lmp); + cmd->command(narg,arg); + } else if (subcmd == "query") { + KimQuery *cmd = new KimQuery(lmp); + cmd->command(narg,arg); + } else error->all(FLERR,fmt::format("Unknown kim subcommand {}",subcmd)); +} + diff --git a/src/KIM/kim_command.h b/src/KIM/kim_command.h new file mode 100644 index 0000000000..f327e4f2f3 --- /dev/null +++ b/src/KIM/kim_command.h @@ -0,0 +1,83 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + 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) +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + This program is free software; you can redistribute it and/or modify it + under the terms of the GNU General Public License as published by the Free + Software Foundation; either version 2 of the License, or (at your option) + any later version. + + This program is distributed in the hope that it will be useful, but WITHOUT + ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or + FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for + more details. + + You should have received a copy of the GNU General Public License along with + this program; if not, see . + + Linking LAMMPS statically or dynamically with other modules is making a + combined work based on LAMMPS. Thus, the terms and conditions of the GNU + General Public License cover the whole combination. + + In addition, as a special exception, the copyright holders of LAMMPS give + you permission to combine LAMMPS with free software programs or libraries + that are released under the GNU LGPL and with code included in the standard + release of the "kim-api" under the CDDL (or modified versions of such code, + with unchanged license). You may copy and distribute such a system following + the terms of the GNU GPL for LAMMPS and the licenses of the other code + concerned, provided that you include the source code of that other code + when and as the GNU GPL requires distribution of source code. + + Note that people who make modified versions of LAMMPS are not obligated to + grant this special exception for their modified versions; it is their choice + whether to do so. The GNU General Public License gives permission to release + a modified version without this exception; this exception also makes it + possible to release a modified version which carries forward this exception. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Designed for use with the kim-api-2.1.0 (and newer) package +------------------------------------------------------------------------- */ + +#ifdef COMMAND_CLASS + +CommandStyle(kim,KimCommand) + +#else + +#ifndef LMP_KIM_COMMAND_H +#define LMP_KIM_COMMAND_H + +#include "pointers.h" + +namespace LAMMPS_NS { + +class KimCommand : protected Pointers { + public: + KimCommand(class LAMMPS *lmp) : Pointers(lmp) {}; + void command(int, char **); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + + +*/ From 0c5b3bc611a0a68e4336f41d5c5c23edc2dc3325 Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Fri, 12 Feb 2021 05:28:41 -0600 Subject: [PATCH 048/731] clean up and remove unnecessary comments --- src/KIM/kim_param.cpp | 2 -- src/KIM/kim_param.h | 7 ++----- src/KIM/kim_property.h | 5 ++--- 3 files changed, 4 insertions(+), 10 deletions(-) diff --git a/src/KIM/kim_param.cpp b/src/KIM/kim_param.cpp index 1628bb56d9..cef1dea642 100644 --- a/src/KIM/kim_param.cpp +++ b/src/KIM/kim_param.cpp @@ -134,8 +134,6 @@ void get_kim_unit_names( KimParam::KimParam(LAMMPS *lmp) : Pointers(lmp) {} -KimParam::~KimParam() {} - void KimParam::command(int narg, char **arg) { // kim_param is a command for diff --git a/src/KIM/kim_param.h b/src/KIM/kim_param.h index bfc27a71bf..7988e494be 100644 --- a/src/KIM/kim_param.h +++ b/src/KIM/kim_param.h @@ -67,15 +67,12 @@ class KimParam : protected Pointers { public: KimParam(class LAMMPS *lmp); - - ~KimParam(); - void command(int, char **); }; -} // namespace LAMMPS_NS +} -#endif // LMP_KIM_PARAM_H +#endif /* ERROR/WARNING messages: diff --git a/src/KIM/kim_property.h b/src/KIM/kim_property.h index 11729433b5..a804ad573c 100644 --- a/src/KIM/kim_property.h +++ b/src/KIM/kim_property.h @@ -65,13 +65,12 @@ class KimProperty : protected Pointers { public: KimProperty(class LAMMPS *lmp); - void command(int, char **); }; -} // namespace LAMMPS_NS +} -#endif // LMP_KIM_PROPERTY_H +#endif /* ERROR/WARNING messages: From dac21e5c76e92a5eb4b9e47bd8065c9cd883acbb Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Fri, 12 Feb 2021 05:31:48 -0600 Subject: [PATCH 049/731] using unique_ptr to prevent memory leak --- src/KIM/kim_command.cpp | 28 +++++++++++++++------------- 1 file changed, 15 insertions(+), 13 deletions(-) diff --git a/src/KIM/kim_command.cpp b/src/KIM/kim_command.cpp index 699aa4371b..bce1e0d929 100644 --- a/src/KIM/kim_command.cpp +++ b/src/KIM/kim_command.cpp @@ -12,7 +12,8 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing authors: Axel Kohlmeyer (Temple U) + Contributing authors: Axel Kohlmeyer (Temple U), + Yaser Afshar (UMN) ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- @@ -64,6 +65,8 @@ #include "kim_property.h" #include "kim_query.h" +#include + using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ @@ -77,20 +80,19 @@ void KimCommand::command(int narg, char **arg) arg++; if (subcmd == "init") { - KimInit *cmd = new KimInit(lmp); - cmd->command(narg,arg); + std::unique_ptr cmd(new KimInit(lmp)); + cmd->command(narg, arg); } else if (subcmd == "interactions") { - KimInteractions *cmd = new KimInteractions(lmp); - cmd->command(narg,arg); + std::unique_ptr cmd(new KimInteractions(lmp)); + cmd->command(narg, arg); } else if (subcmd == "param") { - KimParam *cmd = new KimParam(lmp); - cmd->command(narg,arg); + std::unique_ptr cmd(new KimParam(lmp)); + cmd->command(narg, arg); } else if (subcmd == "property") { - KimProperty *cmd = new KimProperty(lmp); - cmd->command(narg,arg); + std::unique_ptr cmd(new KimProperty(lmp)); + cmd->command(narg, arg); } else if (subcmd == "query") { - KimQuery *cmd = new KimQuery(lmp); - cmd->command(narg,arg); - } else error->all(FLERR,fmt::format("Unknown kim subcommand {}",subcmd)); + std::unique_ptr cmd(new KimQuery(lmp)); + cmd->command(narg, arg); + } else error->all(FLERR, fmt::format("Unknown kim subcommand {}", subcmd)); } - From c3393cfc4bdea96a08fd2090a95652674a25535e Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Fri, 12 Feb 2021 05:38:44 -0600 Subject: [PATCH 050/731] update the error messages to 'kim init' and clean up --- src/KIM/kim_init.cpp | 15 +++++++++------ 1 file changed, 9 insertions(+), 6 deletions(-) diff --git a/src/KIM/kim_init.cpp b/src/KIM/kim_init.cpp index 2d639ede4c..c4e9955ac4 100644 --- a/src/KIM/kim_init.cpp +++ b/src/KIM/kim_init.cpp @@ -81,17 +81,17 @@ using namespace LAMMPS_NS; void KimInit::command(int narg, char **arg) { - if ((narg < 2) || (narg > 3)) error->all(FLERR,"Illegal kim_init command"); + if ((narg < 2) || (narg > 3)) error->all(FLERR,"Illegal 'kim init' command"); if (domain->box_exist) - error->all(FLERR,"Must use 'kim_init' command before " + error->all(FLERR,"Must use 'kim init' command before " "simulation box is defined"); char *model_name = utils::strdup(arg[0]); char *user_units = utils::strdup(arg[1]); if (narg == 3) { if (strcmp(arg[2],"unit_conversion_mode")==0) unit_conversion_mode = true; else { - error->all(FLERR,fmt::format("Illegal kim_init command.\nThe argument " + error->all(FLERR,fmt::format("Illegal 'kim init' command.\nThe argument " "followed by unit_style {} is an optional " "argument and when is used must " "be unit_conversion_mode", user_units)); @@ -283,7 +283,8 @@ void KimInit::determine_model_type_and_units(char * model_name, /* ---------------------------------------------------------------------- */ -void KimInit::do_init(char *model_name, char *user_units, char *model_units, KIM_Model *&pkim) +void KimInit::do_init(char *model_name, char *user_units, char *model_units, + KIM_Model *&pkim) { // create storage proxy fix. delete existing fix, if needed. @@ -298,7 +299,8 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units, KIM fix_store->setptr("model_units", (void *) model_units); // Begin output to log file - input->write_echo("#=== BEGIN kim-init ==========================================\n"); + input->write_echo("#=== BEGIN kim init ===================================" + "=======\n"); KIM_SimulatorModel * simulatorModel; if (model_type == SM) { @@ -407,7 +409,8 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units, KIM } // End output to log file - input->write_echo("#=== END kim-init ============================================\n\n"); + input->write_echo("#=== END kim init =====================================" + "=======\n\n"); } /* ---------------------------------------------------------------------- */ From c36a52a8f95d703fd58cb85730c85d50ccd2a2a8 Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Fri, 12 Feb 2021 05:45:25 -0600 Subject: [PATCH 051/731] clean up and add extra space after comma --- src/KIM/kim_init.cpp | 106 +++++++++++++++++++++---------------------- 1 file changed, 51 insertions(+), 55 deletions(-) diff --git a/src/KIM/kim_init.cpp b/src/KIM/kim_init.cpp index c4e9955ac4..43ccfda155 100644 --- a/src/KIM/kim_init.cpp +++ b/src/KIM/kim_init.cpp @@ -81,30 +81,28 @@ using namespace LAMMPS_NS; void KimInit::command(int narg, char **arg) { - if ((narg < 2) || (narg > 3)) error->all(FLERR,"Illegal 'kim init' command"); + if ((narg < 2) || (narg > 3)) error->all(FLERR, "Illegal 'kim init' command"); if (domain->box_exist) - error->all(FLERR,"Must use 'kim init' command before " - "simulation box is defined"); + error->all(FLERR, "Must use 'kim init' command before " + "simulation box is defined"); char *model_name = utils::strdup(arg[0]); char *user_units = utils::strdup(arg[1]); if (narg == 3) { - if (strcmp(arg[2],"unit_conversion_mode")==0) unit_conversion_mode = true; + if (strcmp(arg[2], "unit_conversion_mode")==0) unit_conversion_mode = true; else { - error->all(FLERR,fmt::format("Illegal 'kim init' command.\nThe argument " - "followed by unit_style {} is an optional " - "argument and when is used must " - "be unit_conversion_mode", user_units)); + error->all(FLERR, fmt::format("Illegal 'kim init' command.\nThe argument " + "followed by unit_style {} is an optional " + "argument and when is used must " + "be unit_conversion_mode", user_units)); } } else unit_conversion_mode = false; char *model_units; KIM_Model *pkim = nullptr; - if (universe->me == 0) - std::remove("kim.log"); - if (universe->nprocs > 1) - MPI_Barrier(universe->uworld); + if (universe->me == 0) std::remove("kim.log"); + if (universe->nprocs > 1) MPI_Barrier(universe->uworld); determine_model_type_and_units(model_name, user_units, &model_units, pkim); @@ -125,43 +123,43 @@ void get_kim_unit_names( KIM_TimeUnit & timeUnit, Error * error) { - if (strcmp(system,"real") == 0) { + if (strcmp(system, "real") == 0) { lengthUnit = KIM_LENGTH_UNIT_A; energyUnit = KIM_ENERGY_UNIT_kcal_mol; chargeUnit = KIM_CHARGE_UNIT_e; temperatureUnit = KIM_TEMPERATURE_UNIT_K; timeUnit = KIM_TIME_UNIT_fs; - } else if (strcmp(system,"metal") == 0) { + } else if (strcmp(system, "metal") == 0) { lengthUnit = KIM_LENGTH_UNIT_A; energyUnit = KIM_ENERGY_UNIT_eV; chargeUnit = KIM_CHARGE_UNIT_e; temperatureUnit = KIM_TEMPERATURE_UNIT_K; timeUnit = KIM_TIME_UNIT_ps; - } else if (strcmp(system,"si") == 0) { + } else if (strcmp(system, "si") == 0) { lengthUnit = KIM_LENGTH_UNIT_m; energyUnit = KIM_ENERGY_UNIT_J; chargeUnit = KIM_CHARGE_UNIT_C; temperatureUnit = KIM_TEMPERATURE_UNIT_K; timeUnit = KIM_TIME_UNIT_s; - } else if (strcmp(system,"cgs") == 0) { + } else if (strcmp(system, "cgs") == 0) { lengthUnit = KIM_LENGTH_UNIT_cm; energyUnit = KIM_ENERGY_UNIT_erg; chargeUnit = KIM_CHARGE_UNIT_statC; temperatureUnit = KIM_TEMPERATURE_UNIT_K; timeUnit = KIM_TIME_UNIT_s; - } else if (strcmp(system,"electron") == 0) { + } else if (strcmp(system, "electron") == 0) { lengthUnit = KIM_LENGTH_UNIT_Bohr; energyUnit = KIM_ENERGY_UNIT_Hartree; chargeUnit = KIM_CHARGE_UNIT_e; temperatureUnit = KIM_TEMPERATURE_UNIT_K; timeUnit = KIM_TIME_UNIT_fs; - } else if (strcmp(system,"lj") == 0 || - strcmp(system,"micro") ==0 || - strcmp(system,"nano")==0) { - error->all(FLERR,fmt::format("LAMMPS unit_style {} not supported " - "by KIM models", system)); + } else if (strcmp(system, "lj") == 0 || + strcmp(system, "micro") ==0 || + strcmp(system, "nano")==0) { + error->all(FLERR, fmt::format("LAMMPS unit_style {} not supported " + "by KIM models", system)); } else { - error->all(FLERR,"Unknown unit_style"); + error->all(FLERR, "Unknown unit_style"); } } } // namespace @@ -182,13 +180,13 @@ void KimInit::determine_model_type_and_units(char * model_name, int kim_error = KIM_Collections_Create(&collections); if (kim_error) - error->all(FLERR,"Unable to access KIM Collections to find Model"); + error->all(FLERR, "Unable to access KIM Collections to find Model"); auto logID = fmt::format("{}_Collections", comm->me); KIM_Collections_SetLogID(collections, logID.c_str()); kim_error = KIM_Collections_GetItemType(collections, model_name, &itemType); - if (kim_error) error->all(FLERR,"KIM Model name not found"); + if (kim_error) error->all(FLERR, "KIM Model name not found"); KIM_Collections_Destroy(&collections); if (KIM_CollectionItemType_Equal(itemType, @@ -205,7 +203,7 @@ void KimInit::determine_model_type_and_units(char * model_name, &units_accepted, &pkim); - if (kim_error) error->all(FLERR,"Unable to load KIM Simulator Model"); + if (kim_error) error->all(FLERR, "Unable to load KIM Simulator Model"); model_type = MO; @@ -239,17 +237,17 @@ void KimInit::determine_model_type_and_units(char * model_name, } KIM_Model_Destroy(&pkim); } - error->all(FLERR,"KIM Model does not support any lammps unit system"); + error->all(FLERR, "KIM Model does not support any lammps unit system"); } else { KIM_Model_Destroy(&pkim); - error->all(FLERR,"KIM Model does not support the requested unit system"); + error->all(FLERR, "KIM Model does not support the requested unit system"); } } else if (KIM_CollectionItemType_Equal( itemType, KIM_COLLECTION_ITEM_TYPE_simulatorModel)) { KIM_SimulatorModel * simulatorModel; kim_error = KIM_SimulatorModel_Create(model_name, &simulatorModel); if (kim_error) - error->all(FLERR,"Unable to load KIM Simulator Model"); + error->all(FLERR, "Unable to load KIM Simulator Model"); model_type = SM; logID = fmt::format("{}_SimulatorModel", comm->me); @@ -265,7 +263,7 @@ void KimInit::determine_model_type_and_units(char * model_name, KIM_SimulatorModel_GetSimulatorFieldMetadata( simulatorModel, i, &sim_lines, &sim_field); - if (0 == strcmp(sim_field,"units")) { + if (0 == strcmp(sim_field, "units")) { KIM_SimulatorModel_GetSimulatorFieldLine( simulatorModel, i, 0, &sim_value); *model_units = utils::strdup(sim_value); @@ -275,8 +273,8 @@ void KimInit::determine_model_type_and_units(char * model_name, KIM_SimulatorModel_Destroy(&simulatorModel); if ((! unit_conversion_mode) && (strcmp(*model_units, user_units)!=0)) { - error->all(FLERR,fmt::format("Incompatible units for KIM Simulator Model" - ", required units = {}", *model_units)); + error->all(FLERR, fmt::format("Incompatible units for KIM Simulator Model" + ", required units = {}", *model_units)); } } } @@ -307,7 +305,7 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units, int kim_error = KIM_SimulatorModel_Create(model_name, &simulatorModel); if (kim_error) - error->all(FLERR,"Unable to load KIM Simulator Model"); + error->all(FLERR, "Unable to load KIM Simulator Model"); auto logID = fmt::format("{}_SimulatorModel", comm->me); KIM_SimulatorModel_SetLogID(simulatorModel, logID.c_str()); @@ -316,8 +314,8 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units, KIM_SimulatorModel_GetSimulatorNameAndVersion( simulatorModel, &sim_name, &sim_version); - if (0 != strcmp(sim_name,"LAMMPS")) - error->all(FLERR,"Incompatible KIM Simulator Model"); + if (0 != strcmp(sim_name, "LAMMPS")) + error->all(FLERR, "Incompatible KIM Simulator Model"); if (comm->me == 0) { std::string mesg("# Using KIM Simulator Model : "); @@ -330,7 +328,7 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units, mesg += "\n"; mesg += "#\n"; - utils::logmesg(lmp,mesg); + utils::logmesg(lmp, mesg); } fix_store->setptr("simulator_model", (void *) simulatorModel); @@ -358,11 +356,11 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units, for (int i=0; i < sim_fields; ++i) { KIM_SimulatorModel_GetSimulatorFieldMetadata( - simulatorModel,i,&sim_lines,&sim_field); - if (0 == strcmp(sim_field,"model-init")) { + simulatorModel, i, &sim_lines, &sim_field); + if (0 == strcmp(sim_field, "model-init")) { for (int j=0; j < sim_lines; ++j) { KIM_SimulatorModel_GetSimulatorFieldLine( - simulatorModel,i,j,&sim_value); + simulatorModel, i, j, &sim_value); input->one(sim_value); } break; @@ -390,17 +388,17 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units, &extent, &str_name, &str_desc); max_len = MAX(max_len, (int)strlen(str_name)); } - max_len = MAX(18,max_len+1); + max_len = MAX(18, max_len + 1); mesg += fmt::format(" No. | {:<{}} | data type | extent\n", "Parameter name", max_len); - mesg += fmt::format("{:-<{}}\n","-",max_len+35); + mesg += fmt::format("{:-<{}}\n", "-", max_len + 35); for (int i = 0; i < numberOfParameters; ++i) { KIM_Model_GetParameterMetadata(pkim, i, &kim_DataType, &extent, &str_name, &str_desc); auto data_type = std::string("\""); data_type += KIM_DataType_ToString(kim_DataType) + std::string("\""); - mesg += fmt::format(" {:<8} | {:<{}} | {:<10} | {}\n",i+1,str_name, - max_len,data_type,extent); + mesg += fmt::format(" {:<8} | {:<{}} | {:<10} | {}\n", i + 1, str_name, + max_len, data_type, extent); } } else mesg += "No mutable parameters.\n"; @@ -420,7 +418,7 @@ void KimInit::do_variables(const std::string &from, const std::string &to) // refuse conversion from or to reduced units if ((from == "lj") || (to == "lj")) - error->all(FLERR,"Cannot set up conversion variables for 'lj' units"); + error->all(FLERR, "Cannot set up conversion variables for 'lj' units"); // get index to internal style variables. create, if needed. // set conversion factors for newly created variables. @@ -445,7 +443,7 @@ void KimInit::do_variables(const std::string &from, const std::string &to) nullptr}; input->write_echo(fmt::format("# Conversion factors from {} to {}:\n", - from,to)); + from, to)); auto variable = input->variable; for (int i = 0; units[i] != nullptr; ++i) { @@ -455,16 +453,14 @@ void KimInit::do_variables(const std::string &from, const std::string &to) variable->set(var_str + " internal 1.0"); v_unit = variable->find(var_str.c_str()); } - ier = lammps_unit_conversion(units[i], - from, - to, + ier = lammps_unit_conversion(units[i], from, to, conversion_factor); if (ier != 0) - error->all(FLERR,fmt::format("Unable to obtain conversion factor: " - "unit = {}; from = {}; to = {}", - units[i], from, to)); + error->all(FLERR, fmt::format("Unable to obtain conversion factor: " + "unit = {}; from = {}; to = {}", + units[i], from, to)); - variable->internal_set(v_unit,conversion_factor); + variable->internal_set(v_unit, conversion_factor); input->write_echo(fmt::format("variable {:<15s} internal {:<15.12e}\n", var_str, conversion_factor)); } @@ -486,13 +482,13 @@ void KimInit::write_log_cite(char *model_name) if (model_type == MO) { err = KIM_Collections_CacheListOfItemMetadataFiles( collections, KIM_COLLECTION_ITEM_TYPE_portableModel, - model_name,&extent); + model_name, &extent); } else if (model_type == SM) { err = KIM_Collections_CacheListOfItemMetadataFiles( collections, KIM_COLLECTION_ITEM_TYPE_simulatorModel, model_name, &extent); } else { - error->all(FLERR,"Unknown model type"); + error->all(FLERR, "Unknown model type"); } if (err) { @@ -509,7 +505,7 @@ void KimInit::write_log_cite(char *model_name) &availableAsString, &fileString); if (err) continue; - if (0 == strncmp("kimcite",fileName,7)) { + if (0 == strncmp("kimcite", fileName, 7)) { if ((lmp->citeme) && (availableAsString)) lmp->citeme->add(fileString); } } From e5efe21d90e44f819de531e78b361ea4a89fe99e Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Fri, 12 Feb 2021 05:46:50 -0600 Subject: [PATCH 052/731] update the error messages to 'kim interactions' and clean up the code --- src/KIM/kim_interactions.cpp | 20 +++++++++++--------- 1 file changed, 11 insertions(+), 9 deletions(-) diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp index afb1391606..626fd2b4ba 100644 --- a/src/KIM/kim_interactions.cpp +++ b/src/KIM/kim_interactions.cpp @@ -83,10 +83,10 @@ using namespace LAMMPS_NS; void KimInteractions::command(int narg, char **arg) { - if (narg < 1) error->all(FLERR,"Illegal kim_interactions command"); + if (narg < 1) error->all(FLERR,"Illegal 'kim interactions' command"); if (!domain->box_exist) - error->all(FLERR,"Must use 'kim_interactions' command after " + error->all(FLERR,"Must use 'kim interactions' command after " "simulation box is defined"); do_setup(narg,arg); @@ -100,10 +100,10 @@ void KimInteractions::do_setup(int narg, char **arg) if ((narg == 1) && (0 == strcmp("fixed_types",arg[0]))) { fixed_types = true; } else if (narg != atom->ntypes) { - error->all(FLERR,fmt::format("Illegal kim_interactions command.\nThe " + error->all(FLERR,fmt::format("Illegal 'kim interactions' command.\nThe " "LAMMPS simulation has {} atom type(s), but " "{} chemical species passed to the " - "kim_interactions command", + "'kim interactions' command", atom->ntypes, narg)); } else { fixed_types = false; @@ -112,7 +112,7 @@ void KimInteractions::do_setup(int narg, char **arg) char *model_name = nullptr; KIM_SimulatorModel *simulatorModel(nullptr); - // check if we had a kim_init command by finding fix STORE/KIM + // check if we had a kim init command by finding fix STORE/KIM // retrieve model name and pointer to simulator model class instance. // validate model name if not given as null pointer. @@ -121,10 +121,11 @@ void KimInteractions::do_setup(int narg, char **arg) FixStoreKIM *fix_store = (FixStoreKIM *) modify->fix[ifix]; model_name = (char *)fix_store->getptr("model_name"); simulatorModel = (KIM_SimulatorModel *)fix_store->getptr("simulator_model"); - } else error->all(FLERR,"Must use 'kim_init' before 'kim_interactions'"); + } else error->all(FLERR,"Must use 'kim init' before 'kim interactions'"); // Begin output to log file - input->write_echo("#=== BEGIN kim_interactions ==================================\n"); + input->write_echo("#=== BEGIN kim interactions ===========================" + "=======\n"); if (simulatorModel) { if (!fixed_types) { @@ -211,7 +212,7 @@ void KimInteractions::do_setup(int narg, char **arg) // * This is an INTERNAL command. // * It is intended for use only by KIM Simulator Models. // * It is not possible to use this command outside of the context - // of the kim_interactions command and KIM Simulator Models. + // of the kim interactions command and KIM Simulator Models. // * The command performs a transformation from symbolic // string-based atom types to lammps numeric atom types for // the pair_coeff and charge settings. @@ -250,7 +251,8 @@ void KimInteractions::do_setup(int narg, char **arg) } // End output to log file - input->write_echo("#=== END kim_interactions ====================================\n\n"); + input->write_echo("#=== END kim interactions =============================" + "=======\n\n"); } /* ---------------------------------------------------------------------- */ From 98e734845eb21e7ad5e801206b247c0b7911856e Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Fri, 12 Feb 2021 05:49:35 -0600 Subject: [PATCH 053/731] clean up and add extra space after comma --- src/KIM/kim_interactions.cpp | 66 ++++++++++++++++++------------------ 1 file changed, 33 insertions(+), 33 deletions(-) diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp index 626fd2b4ba..59fc4d3f25 100644 --- a/src/KIM/kim_interactions.cpp +++ b/src/KIM/kim_interactions.cpp @@ -83,13 +83,13 @@ using namespace LAMMPS_NS; void KimInteractions::command(int narg, char **arg) { - if (narg < 1) error->all(FLERR,"Illegal 'kim interactions' command"); + if (narg < 1) error->all(FLERR, "Illegal 'kim interactions' command"); if (!domain->box_exist) - error->all(FLERR,"Must use 'kim interactions' command after " - "simulation box is defined"); + error->all(FLERR, "Must use 'kim interactions' command after " + "simulation box is defined"); - do_setup(narg,arg); + do_setup(narg, arg); } /* ---------------------------------------------------------------------- */ @@ -97,14 +97,14 @@ void KimInteractions::command(int narg, char **arg) void KimInteractions::do_setup(int narg, char **arg) { bool fixed_types; - if ((narg == 1) && (0 == strcmp("fixed_types",arg[0]))) { + if ((narg == 1) && (0 == strcmp("fixed_types", arg[0]))) { fixed_types = true; } else if (narg != atom->ntypes) { - error->all(FLERR,fmt::format("Illegal 'kim interactions' command.\nThe " - "LAMMPS simulation has {} atom type(s), but " - "{} chemical species passed to the " - "'kim interactions' command", - atom->ntypes, narg)); + error->all(FLERR, fmt::format("Illegal 'kim interactions' command.\nThe " + "LAMMPS simulation has {} atom type(s), but " + "{} chemical species passed to the " + "'kim interactions' command", + atom->ntypes, narg)); } else { fixed_types = false; } @@ -121,7 +121,7 @@ void KimInteractions::do_setup(int narg, char **arg) FixStoreKIM *fix_store = (FixStoreKIM *) modify->fix[ifix]; model_name = (char *)fix_store->getptr("model_name"); simulatorModel = (KIM_SimulatorModel *)fix_store->getptr("simulator_model"); - } else error->all(FLERR,"Must use 'kim init' before 'kim interactions'"); + } else error->all(FLERR, "Must use 'kim init' before 'kim interactions'"); // Begin output to log file input->write_echo("#=== BEGIN kim interactions ===========================" @@ -150,7 +150,7 @@ void KimInteractions::do_setup(int narg, char **arg) bool species_is_supported; char const *sim_species; KIM_SimulatorModel_GetNumberOfSupportedSpecies( - simulatorModel,&sim_num_species); + simulatorModel, &sim_num_species); for (auto atom_type_sym : utils::split_words(atom_type_sym_list)) { species_is_supported = false; @@ -161,8 +161,8 @@ void KimInteractions::do_setup(int narg, char **arg) if (atom_type_sym == sim_species) species_is_supported = true; } if (!species_is_supported) { - error->all(FLERR,fmt::format("Species '{}' is not supported by this " - "KIM Simulator Model", atom_type_sym)); + error->all(FLERR, fmt::format("Species '{}' is not supported by this " + "KIM Simulator Model", atom_type_sym)); } } } else { @@ -178,10 +178,10 @@ void KimInteractions::do_setup(int narg, char **arg) KIM_SimulatorModel_GetSimulatorFieldMetadata( simulatorModel, i, &sim_lines, &sim_field); - if (strcmp(sim_field,"units") == 0) { + if (strcmp(sim_field, "units") == 0) { KIM_SimulatorModel_GetSimulatorFieldLine( simulatorModel, i, 0, &sim_value); - if (strcmp(sim_value,update->unit_style) != 0) + if (strcmp(sim_value, update->unit_style) != 0) error->all(FLERR,"Incompatible units for KIM Simulator Model"); } } @@ -190,7 +190,7 @@ void KimInteractions::do_setup(int narg, char **arg) for (int i = 0; i < sim_fields; ++i) { KIM_SimulatorModel_GetSimulatorFieldMetadata( simulatorModel, i, &sim_lines, &sim_field); - if (strcmp(sim_field,"model-defn") == 0) { + if (strcmp(sim_field, "model-defn") == 0) { if (domain->periodicity[0]&& domain->periodicity[1]&& domain->periodicity[2]) @@ -207,7 +207,7 @@ void KimInteractions::do_setup(int narg, char **arg) for (int j = 0; j < sim_lines; ++j) { KIM_SimulatorModel_GetSimulatorFieldLine( simulatorModel, i, j, &sim_value); - if (utils::strmatch(sim_value,"^KIM_SET_TYPE_PARAMETERS")) { + if (utils::strmatch(sim_value, "^KIM_SET_TYPE_PARAMETERS")) { // Notes regarding the KIM_SET_TYPE_PARAMETERS command // * This is an INTERNAL command. // * It is intended for use only by KIM Simulator Models. @@ -228,7 +228,7 @@ void KimInteractions::do_setup(int narg, char **arg) } if (no_model_definition) - error->all(FLERR,"KIM Simulator Model has no Model definition"); + error->all(FLERR, "KIM Simulator Model has no Model definition"); KIM_SimulatorModel_OpenAndInitializeTemplateMap(simulatorModel); @@ -237,7 +237,7 @@ void KimInteractions::do_setup(int narg, char **arg) // not a simulator model. issue pair_style and pair_coeff commands. if (fixed_types) - error->all(FLERR,"fixed_types cannot be used with a KIM Portable Model"); + error->all(FLERR, "fixed_types cannot be used with a KIM Portable Model"); // NOTE: all references to arg must appear before calls to input->one() // as that will reset the argument vector. @@ -263,18 +263,18 @@ void KimInteractions::KIM_SET_TYPE_PARAMETERS(const std::string &input_line) con const std::string key = words[1]; if (key != "pair" && key != "charge") - error->one(FLERR,fmt::format("Unrecognized KEY {} for " - "KIM_SET_TYPE_PARAMETERS command", key)); + error->one(FLERR, fmt::format("Unrecognized KEY {} for " + "KIM_SET_TYPE_PARAMETERS command", key)); std::string filename = words[2]; - std::vector species(words.begin()+3,words.end()); + std::vector species(words.begin() + 3, words.end()); if ((int)species.size() != atom->ntypes) - error->one(FLERR,"Incorrect args for KIM_SET_TYPE_PARAMETERS command"); + error->one(FLERR, "Incorrect args for KIM_SET_TYPE_PARAMETERS command"); FILE *fp = nullptr; if (comm->me == 0) { - fp = fopen(filename.c_str(),"r"); - if (fp == nullptr) error->one(FLERR,"Parameter file not found"); + fp = fopen(filename.c_str(), "r"); + if (fp == nullptr) error->one(FLERR, "Parameter file not found"); } char line[MAXLINE], *ptr; @@ -282,16 +282,16 @@ void KimInteractions::KIM_SET_TYPE_PARAMETERS(const std::string &input_line) con while (1) { if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fp); + ptr = fgets(line, MAXLINE,fp); if (ptr == nullptr) { eof = 1; fclose(fp); } else n = strlen(line) + 1; } - MPI_Bcast(&eof,1,MPI_INT,0,world); + MPI_Bcast(&eof, 1, MPI_INT, 0, world); if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); + MPI_Bcast(&n, 1, MPI_INT, 0, world); + MPI_Bcast(line, n, MPI_CHAR, 0, world); auto trimmed = utils::trim_comment(line); if (trimmed.find_first_not_of(" \t\n\r") == std::string::npos) continue; @@ -302,13 +302,13 @@ void KimInteractions::KIM_SET_TYPE_PARAMETERS(const std::string &input_line) con for (int ib = ia; ib < atom->ntypes; ++ib) if (((species[ia] == words[0]) && (species[ib] == words[1])) || ((species[ib] == words[0]) && (species[ia] == words[1]))) - input->one(fmt::format("pair_coeff {} {} {}",ia+1,ib+1, - fmt::join(words.begin()+2,words.end()," "))); + input->one(fmt::format("pair_coeff {} {} {}", ia + 1, ib + 1, + fmt::join(words.begin() + 2, words.end(), " "))); } } else { for (int ia = 0; ia < atom->ntypes; ++ia) if (species[ia] == words[0]) - input->one(fmt::format("set type {} charge {}",ia+1,words[1])); + input->one(fmt::format("set type {} charge {}", ia + 1, words[1])); } } } From 265650d97cd04667d680284fef8d33e06fd1e00c Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Fri, 12 Feb 2021 05:50:37 -0600 Subject: [PATCH 054/731] update the error messages to 'kim param' and clean up the code --- src/KIM/kim_param.cpp | 56 +++++++++++++++++++++---------------------- 1 file changed, 28 insertions(+), 28 deletions(-) diff --git a/src/KIM/kim_param.cpp b/src/KIM/kim_param.cpp index cef1dea642..9b9909b623 100644 --- a/src/KIM/kim_param.cpp +++ b/src/KIM/kim_param.cpp @@ -136,30 +136,29 @@ KimParam::KimParam(LAMMPS *lmp) : Pointers(lmp) {} void KimParam::command(int narg, char **arg) { - // kim_param is a command for + // kim param is a command for // getting/setting the value of a %KIM PM parameter // - // kim_param get param_name index_range variables formatarg - // kim_param set param_name index_range values + // kim param get param_name index_range variables formatarg + // kim param set param_name index_range values + // + // kim param get paramname 1 varname + // kim param get paramname index_range varname_1, ..., varname_N + // kim param get paramname index_range varname_base split + // kim param get paramname index_range varname_base list + // kim param set paramname index_range values - // kim_param get paramname 1 varname - // kim_param get paramname index_range varname_1, ..., varname_N - // kim_param get paramname index_range varname_base split - // kim_param get paramname index_range varname_base list - // kim_param set paramname index_range values - - if (narg < 4) - error->all(FLERR, "Illegal kim_param command"); + if (narg < 4) error->all(FLERR, "Illegal 'kim param' command"); std::string kim_param_get_set = arg[0]; if ((kim_param_get_set != "get") && (kim_param_get_set != "set")) { - std::string msg("Incorrect arguments in kim_param command.\n"); - msg += "'kim_param get/set' is mandatory"; + std::string msg("Incorrect arguments in 'kim param' command.\n"); + msg += "'kim param get/set' is mandatory"; error->all(FLERR, msg); } - // Check if we called a kim_init command + // Check if we called a kim init command // by finding fix STORE/KIM // retrieve model name and model units. @@ -178,15 +177,16 @@ void KimParam::command(int narg, char **arg) isPortableModel = simulatorModel ? false : true; if (!isPortableModel) - error->all(FLERR, "kim_param can only be used with a KIM Portable Model"); + error->all(FLERR, + "'kim param' can only be used with a KIM Portable Model"); model_name = (char *)fix_store->getptr("model_name"); model_units = (char *)fix_store->getptr("model_units"); } else - error->all(FLERR, "Must use 'kim_init' before 'kim_param'"); + error->all(FLERR, "Must use 'kim init' before 'kim param'"); - input->write_echo(fmt::format("#=== BEGIN kim-param {} ===================" - "==================\n",kim_param_get_set)); + input->write_echo(fmt::format("#=== BEGIN kim param {} ===================" + "==================\n", kim_param_get_set)); KIM_Model *pkim = nullptr; @@ -214,10 +214,10 @@ void KimParam::command(int narg, char **arg) "no match for kim style in lammps"); } else { if (kim_param_get_set == "set") { - std::string msg("Wrong 'kim_param set' command.\n"); + std::string msg("Wrong 'kim param set' command.\n"); msg += "To set the new parameter values, pair style must "; - msg += "be assigned.\nMust use 'kim_interactions' or"; - msg += "'pair_style kim' before 'kim_param set'"; + msg += "be assigned.\nMust use 'kim interactions' or"; + msg += "'pair_style kim' before 'kim param set'"; error->all(FLERR, msg); } else { KIM_LengthUnit lengthUnit; @@ -287,7 +287,7 @@ void KimParam::command(int narg, char **arg) } if (param_index >= numberOfParameters) { - auto msg = fmt::format("Wrong argument in kim_param get command.\n" + auto msg = fmt::format("Wrong argument in 'kim param get' command.\n" "This Model does not have the requested '{}' " "parameter", paramname); error->all(FLERR, msg); @@ -336,7 +336,7 @@ void KimParam::command(int narg, char **arg) nubound = nlbound; } } else { - std::string msg("Wrong number of arguments in 'kim_param get' "); + std::string msg("Wrong number of arguments in 'kim param get' "); msg += "command.\nIndex range after parameter name is mandatory"; error->all(FLERR, msg); } @@ -348,7 +348,7 @@ void KimParam::command(int narg, char **arg) // Get the variable/variable_base name varname = arg[i++]; } else { - std::string msg("Wrong number of arguments in 'kim_param get' "); + std::string msg("Wrong number of arguments in 'kim param get' "); msg += "command.\nThe LAMMPS variable name is mandatory"; error->all(FLERR, msg); } @@ -377,14 +377,14 @@ void KimParam::command(int narg, char **arg) } } else { auto msg = - fmt::format("Wrong number of arguments in 'kim_param get' " + fmt::format("Wrong number of arguments in 'kim param get' " "command.\nThe LAMMPS '{}' variable names or " "'{} split' is mandatory", nvars, varname); error->all(FLERR, msg); } } else { auto msg = - fmt::format("Wrong number of arguments in 'kim_param get' " + fmt::format("Wrong number of arguments in 'kim param get' " "command.\nThe LAMMPS '{}' variable names or " "'{} split/list' is mandatory", nvars, varname); error->all(FLERR, msg); @@ -498,6 +498,6 @@ void KimParam::command(int narg, char **arg) if (!isPairStyleAssigned) KIM_Model_Destroy(&pkim); - input->write_echo(fmt::format("#=== END kim-param {} =====================" - "==================\n",kim_param_get_set)); + input->write_echo(fmt::format("#=== END kim param {} =====================" + "==================\n", kim_param_get_set)); } From 2d9dcf4e8d24875f9589e842c139c54898eec480 Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Fri, 12 Feb 2021 05:52:10 -0600 Subject: [PATCH 055/731] clean up and add extra space after comma --- src/KIM/kim_param.cpp | 13 ++++++------- 1 file changed, 6 insertions(+), 7 deletions(-) diff --git a/src/KIM/kim_param.cpp b/src/KIM/kim_param.cpp index 9b9909b623..1ebbed62f6 100644 --- a/src/KIM/kim_param.cpp +++ b/src/KIM/kim_param.cpp @@ -120,11 +120,11 @@ void get_kim_unit_names( chargeUnit = KIM_CHARGE_UNIT_e; temperatureUnit = KIM_TEMPERATURE_UNIT_K; timeUnit = KIM_TIME_UNIT_fs; - } else if (strcmp(system,"lj") == 0 || - strcmp(system,"micro") ==0 || - strcmp(system,"nano")==0) { - error->all(FLERR,fmt::format("LAMMPS unit_style {} not supported " - "by KIM models", system)); + } else if (strcmp(system, "lj") == 0 || + strcmp(system, "micro") ==0 || + strcmp(system, "nano")==0) { + error->all(FLERR, fmt::format("LAMMPS unit_style {} not supported " + "by KIM models", system)); } else error->all(FLERR, "Unknown unit_style"); } @@ -227,8 +227,7 @@ void KimParam::command(int narg, char **arg) KIM_TimeUnit timeUnit; get_kim_unit_names(model_units, lengthUnit, energyUnit, - chargeUnit, temperatureUnit, timeUnit, - error); + chargeUnit, temperatureUnit, timeUnit, error); int units_accepted; From a859643bac717e5ee51c61be0b6c36a36f8cbb7d Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Fri, 12 Feb 2021 05:53:00 -0600 Subject: [PATCH 056/731] update the error messages to 'kim property' and clean up the code --- src/KIM/kim_property.cpp | 120 ++++++++++++++++++++------------------- 1 file changed, 62 insertions(+), 58 deletions(-) diff --git a/src/KIM/kim_property.cpp b/src/KIM/kim_property.cpp index 3fb46d442f..d620356caf 100644 --- a/src/KIM/kim_property.cpp +++ b/src/KIM/kim_property.cpp @@ -75,32 +75,28 @@ KimProperty::KimProperty(LAMMPS *lmp) : Pointers(lmp) // one-time initialization of Python interpreter python->init(); - if (!python->has_minimum_version(3, 6)) { - error->all(FLERR, "Invalid Python version.\n" - "The kim-property Python package requires Python " - "3 >= 3.6 support."); - } + if (!python->has_minimum_version(3, 6)) + error->all(FLERR, "Invalid Python version.\nThe kim-property Python " + "package requires Python 3 >= 3.6 support"); } void KimProperty::command(int narg, char **arg) { #if LMP_PYTHON #if PY_MAJOR_VERSION >= 3 - if (narg < 2) - error->all(FLERR, "Invalid kim_property command."); - + if (narg < 2) error->all(FLERR, "Invalid 'kim property' command"); if (!(strcmp(arg[0], "create") == 0) && !(strcmp(arg[0], "destroy") == 0) && !(strcmp(arg[0], "modify") == 0) && !(strcmp(arg[0], "remove") == 0) && !(strcmp(arg[0], "dump") == 0)) { - std::string msg("Incorrect arguments in kim_property command.\n"); - msg += "'kim_property create/destroy/modify/remove/dump' "; - msg += "is mandatory."; + std::string msg("Incorrect arguments in 'kim property' command.\n"); + msg += "'kim property create/destroy/modify/remove/dump' is mandatory"; error->all(FLERR, msg); } - input->write_echo("#=== kim-property ===========================================\n"); + input->write_echo("#=== kim property =====================================" + "======\n"); // Get the kim_str ptr to the data associated with a kim_property_str // variable @@ -115,18 +111,18 @@ void KimProperty::command(int narg, char **arg) PyObject *obj = PyUnicode_FromString("kim_property"); if (!obj) { PyGILState_Release(gstate); - error->all(FLERR, "Creating a 'PyObject'!"); + error->all(FLERR, "Failed to create a 'PyObject'"); } kim_property = PyImport_Import(obj); if (!kim_property) { PyGILState_Release(gstate); - error->all(FLERR, "Unable to import Python kim_property module!" - "\nkim-property Python package can be installed " - "with pip:\n'pip install kim-property'\n" - "See the installation instructions at\n" - "https://github.com/openkim/kim-property#installing-kim-property\n" - "for detailed information."); + std::string msg("Unable to import Python kim_property module!"); + msg += "\nkim-property Python package can be installed with pip:\n"; + msg += "'pip install kim-property'\nSee the installation instructions "; + msg += "at\nhttps://github.com/openkim/kim-property#installing-kim-"; + msg += "property\nfor detailed information"; + error->all(FLERR, msg); } // Decrementing of the reference count @@ -137,7 +133,7 @@ void KimProperty::command(int narg, char **arg) if (strcmp(arg[0], "create") == 0) { if (narg != 3) { PyGILState_Release(gstate); - error->all(FLERR, "Invalid 'kim_property create' command."); + error->all(FLERR, "Invalid 'kim property create' command"); } int const ID = utils::inumeric(FLERR, arg[1], true, lmp); @@ -151,8 +147,9 @@ void KimProperty::command(int narg, char **arg) PyObject_GetAttrString(kim_property, "kim_property_create"); if (!pFunc) { PyGILState_Release(gstate); - error->all(FLERR, "Unable to get an attribute named " - "'kim_property_create' from a kim_property object!"); + std::string msg("Unable to get an attribute named "); + msg += "'kim_property_create' from a kim_property object"; + error->all(FLERR, msg); } // Decrementing of the reference count @@ -162,7 +159,7 @@ void KimProperty::command(int narg, char **arg) PyObject *pArgs = PyTuple_New(nSize); if (!pArgs) { PyGILState_Release(gstate); - error->all(FLERR, "Could not create Python function arguments."); + error->all(FLERR, "Could not create Python function arguments"); } // Python object to set the tuple @@ -185,15 +182,16 @@ void KimProperty::command(int narg, char **arg) if (!pValue) { PyErr_Print(); PyGILState_Release(gstate); - error->one(FLERR, "Python 'kim_property_create' function " - "evaluation failed!"); + std::string msg("Python 'kim_property_create' function "); + msg += "evaluation failed"; + error->one(FLERR, msg); } // Python function returned a string value const char *pystr = PyUnicode_AsUTF8(pValue); if (kim_str) input->variable->set_string("kim_property_str", pystr); - else input->variable->set(std::string("kim_property_str string '") - + pystr + std::string("'")); + else + input->variable->set(fmt::format("kim_property_str string '{}'", pystr)); Py_XDECREF(pArgs); Py_XDECREF(pFunc); @@ -201,7 +199,7 @@ void KimProperty::command(int narg, char **arg) } else if (strcmp(arg[0], "destroy") == 0) { if (narg != 2) { PyGILState_Release(gstate); - error->all(FLERR, "Invalid 'kim_property destroy' command."); + error->all(FLERR, "Invalid 'kim property destroy' command"); } if (!kim_str) { @@ -212,13 +210,15 @@ void KimProperty::command(int narg, char **arg) int const ID = utils::inumeric(FLERR, arg[1], true, lmp); // Python function - // This is the equivalent of the Python expression kim_property.kim_property_destroy + // This is the equivalent of the Python expression + // kim_property.kim_property_destroy PyObject *pFunc = PyObject_GetAttrString(kim_property, "kim_property_destroy"); if (!pFunc) { PyGILState_Release(gstate); - error->all(FLERR, "Unable to get an attribute named " - "'kim_property_destroy' from a kim_property object!"); + std::string msg("Unable to get an attribute named "); + msg += "'kim_property_destroy' from a kim_property object"; + error->all(FLERR, msg); } // Decrementing of the reference count @@ -228,7 +228,7 @@ void KimProperty::command(int narg, char **arg) PyObject *pArgs = PyTuple_New(2); if (!pArgs) { PyGILState_Release(gstate); - error->all(FLERR, "Could not create Python function arguments."); + error->all(FLERR, "Could not create Python function arguments"); } // Python object to set the tuple @@ -244,8 +244,9 @@ void KimProperty::command(int narg, char **arg) if (!pValue) { PyErr_Print(); PyGILState_Release(gstate); - error->one(FLERR, "Python 'kim_property_destroy' function " - "evaluation failed!"); + std::string msg("Python 'kim_property_destroy' function "); + msg += "evaluation failed"; + error->one(FLERR, msg); } // Python function returned a string value @@ -258,13 +259,12 @@ void KimProperty::command(int narg, char **arg) } else if (strcmp(arg[0], "modify") == 0) { if (narg < 6) { PyGILState_Release(gstate); - error->all(FLERR, "Invalid 'kim_property modify' command."); + error->all(FLERR, "Invalid 'kim property modify' command"); } if (!kim_str) { PyGILState_Release(gstate); - error->all(FLERR, "There is no property instance to modify " - "the content."); + error->all(FLERR, "There is no property instance to modify the content"); } int const ID = utils::inumeric(FLERR, arg[1], true, lmp); @@ -276,8 +276,9 @@ void KimProperty::command(int narg, char **arg) PyObject_GetAttrString(kim_property, "kim_property_modify"); if (!pFunc) { PyGILState_Release(gstate); - error->all(FLERR, "Unable to get an attribute named " - "'kim_property_modify' from a kim_property object!"); + std::string msg("Unable to get an attribute named "); + msg += "'kim_property_modify' from a kim_property object"; + error->all(FLERR, msg); } // Decrementing of the reference count @@ -287,7 +288,7 @@ void KimProperty::command(int narg, char **arg) PyObject *pArgs = PyTuple_New(static_cast(narg)); if (!pArgs) { PyGILState_Release(gstate); - error->all(FLERR, "Could not create Python function arguments."); + error->all(FLERR, "Could not create Python function arguments"); } // Python object to set the tuple @@ -308,8 +309,9 @@ void KimProperty::command(int narg, char **arg) if (!pValue) { PyErr_Print(); PyGILState_Release(gstate); - error->one(FLERR, "Python 'kim_property_modify' function " - "evaluation failed!"); + std::string msg("Python 'kim_property_modify' function "); + msg += "evaluation failed"; + error->one(FLERR, msg); } // Python function returned a string value @@ -322,13 +324,12 @@ void KimProperty::command(int narg, char **arg) } else if (strcmp(arg[0], "remove") == 0) { if (narg < 4) { PyGILState_Release(gstate); - error->all(FLERR, "Invalid 'kim_property remove' command."); + error->all(FLERR, "Invalid 'kim property remove' command"); } if (!kim_str) { PyGILState_Release(gstate); - error->all(FLERR, "There is no property instance to remove " - "the content."); + error->all(FLERR, "There is no property instance to remove the content"); } int const ID = utils::inumeric(FLERR, arg[1], true, lmp); @@ -340,8 +341,9 @@ void KimProperty::command(int narg, char **arg) PyObject_GetAttrString(kim_property, "kim_property_remove"); if (!pFunc) { PyGILState_Release(gstate); - error->all(FLERR, "Unable to get an attribute named " - "'kim_property_remove' from a kim_property object!"); + std::string msg("Unable to get an attribute named "); + msg += "'kim_property_remove' from a kim_property object"; + error->all(FLERR, msg); } // Decrementing of the reference count @@ -351,7 +353,7 @@ void KimProperty::command(int narg, char **arg) PyObject *pArgs = PyTuple_New(static_cast(narg)); if (!pArgs) { PyGILState_Release(gstate); - error->all(FLERR, "Could not create Python function arguments."); + error->all(FLERR, "Could not create Python function arguments"); } // Python object to set the tuple @@ -372,8 +374,9 @@ void KimProperty::command(int narg, char **arg) if (!pValue) { PyErr_Print(); PyGILState_Release(gstate); - error->one(FLERR, "Python 'kim_property_remove' function " - "evaluation failed!"); + std::string msg("Python 'kim_property_remove' function "); + msg += "evaluation failed"; + error->one(FLERR, msg); } // Python function returned a string value @@ -386,13 +389,12 @@ void KimProperty::command(int narg, char **arg) } else if (strcmp(arg[0], "dump") == 0) { if (narg != 2) { PyGILState_Release(gstate); - error->all(FLERR, "Invalid 'kim_property dump' command."); + error->all(FLERR, "Invalid 'kim property dump' command"); } if (!kim_str) { PyGILState_Release(gstate); - error->all(FLERR, "There is no property instance to dump " - "the content."); + error->all(FLERR, "There is no property instance to dump the content."); } // Python function @@ -402,8 +404,9 @@ void KimProperty::command(int narg, char **arg) PyObject_GetAttrString(kim_property, "kim_property_dump"); if (!pFunc) { PyGILState_Release(gstate); - error->all(FLERR, "Unable to get an attribute named " - "'kim_property_dump' from a kim_property object!"); + std::string msg("Unable to get an attribute named "); + msg += "'kim_property_dump' from a kim_property object"; + error->all(FLERR, msg); } // Decrementing of the reference count @@ -413,7 +416,7 @@ void KimProperty::command(int narg, char **arg) PyObject *pArgs = PyTuple_New(2); if (!pArgs) { PyGILState_Release(gstate); - error->all(FLERR, "Could not create Python function arguments."); + error->all(FLERR, "Could not create Python function arguments"); } // Python object to set the tuple @@ -430,8 +433,9 @@ void KimProperty::command(int narg, char **arg) if (!pValue) { PyErr_Print(); PyGILState_Release(gstate); - error->one(FLERR, "Python 'kim_property_dump' function " - "evaluation failed!"); + std::string msg("Python 'kim_property_dump' function "); + msg += "evaluation failed"; + error->one(FLERR, msg); } } else pValue = nullptr; From 7d7c433fd7c815fed0d3a519ffa2cbca6002cfd4 Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Fri, 12 Feb 2021 05:54:33 -0600 Subject: [PATCH 057/731] update the error messages to 'kim query' and clean up the code --- src/KIM/kim_query.cpp | 26 ++++++++++++++------------ 1 file changed, 14 insertions(+), 12 deletions(-) diff --git a/src/KIM/kim_query.cpp b/src/KIM/kim_query.cpp index faf1d26909..ef4b7572d3 100644 --- a/src/KIM/kim_query.cpp +++ b/src/KIM/kim_query.cpp @@ -96,9 +96,9 @@ static size_t write_callback(void *, size_t, size_t, void *); void KimQuery::command(int narg, char **arg) { - if (narg < 2) error->all(FLERR,"Illegal kim_query command"); + if (narg < 2) error->all(FLERR,"Illegal 'kim query' command"); - // check if we had a kim_init command by finding fix STORE/KIM + // check if we had a kim init command by finding fix STORE/KIM // retrieve model name. char *model_name; @@ -106,17 +106,17 @@ void KimQuery::command(int narg, char **arg) if (ifix >= 0) { FixStoreKIM *fix_store = (FixStoreKIM *) modify->fix[ifix]; model_name = (char *)fix_store->getptr("model_name"); - } else error->all(FLERR,"Must use 'kim_init' before 'kim_query'"); + } else error->all(FLERR,"Must use 'kim init' before 'kim query'"); char *varname = arg[0]; bool split = false; if (strcmp("split",arg[1]) == 0) { - if (narg == 2) error->all(FLERR,"Illegal kim_query command.\nThe keyword " + if (narg == 2) error->all(FLERR,"Illegal 'kim query' command.\nThe keyword " "'split' must be followed by the name of " "the query function"); if (strcmp("list",arg[2]) == 0) - error->all(FLERR,"Illegal kim_query command.\nThe 'list' keyword " + error->all(FLERR,"Illegal 'kim query' command.\nThe 'list' keyword " "can not be used after 'split'"); split = true; arg++; @@ -126,7 +126,7 @@ void KimQuery::command(int narg, char **arg) // The “list” is the default setting // the result is returned as a space-separated list of values in variable if (strcmp("list",arg[1]) == 0) { - if (narg == 2) error->all(FLERR,"Illegal kim_query command.\nThe 'list' " + if (narg == 2) error->all(FLERR,"Illegal 'kim query' command.\nThe 'list' " "keyword must be followed by ('split' " "and) the name of the query function"); arg++; @@ -136,11 +136,11 @@ void KimQuery::command(int narg, char **arg) char *function = arg[1]; for (int i = 2; i < narg; ++i) { if (strncmp("model=",arg[i],6) == 0) - error->all(FLERR,"Illegal 'model' key in kim_query command"); + error->all(FLERR,"Illegal 'model' key in 'kim query' command"); if (!strchr(arg[i], '=') || !strchr(arg[i], '[') || !strchr(arg[i], ']')) error->all(FLERR,fmt::format("Illegal query format.\nInput argument of " - "`{}` to kim_query is wrong. The query " + "`{}` to 'kim query' is wrong. The query " "format is the keyword=[value], where value " "is always an array of one or more " "comma-separated items", arg[i])); @@ -161,7 +161,8 @@ void KimQuery::command(int narg, char **arg) error->all(FLERR,fmt::format("OpenKIM query returned no results")); } - input->write_echo("#=== BEGIN kim-query =========================================\n"); + input->write_echo("#=== BEGIN kim query ==================================" + "=======\n"); ValueTokenizer values(value, ","); if (split) { int counter = 1; @@ -182,11 +183,12 @@ void KimQuery::command(int narg, char **arg) input->variable->set(setcmd); input->write_echo(fmt::format("variable {}\n", setcmd)); } - input->write_echo("#=== END kim-query ===========================================\n\n"); + input->write_echo("#=== END kim query ====================================" + "=======\n\n"); delete[] value; #else - error->all(FLERR,"Cannot use 'kim_query' command when KIM package " + error->all(FLERR,"Cannot use 'kim query' command when KIM package " "is compiled without support for libcurl"); #endif } @@ -292,7 +294,7 @@ char *do_query(char *qfunction, char * model_name, int narg, char **arg, } } - std::string user_agent = fmt::format("kim_query--LAMMPS/{} ({})", + std::string user_agent = fmt::format("kim query--LAMMPS/{} ({})", LAMMPS_VERSION, Info::get_os_info()); curl_easy_setopt(handle, CURLOPT_USERAGENT, user_agent.c_str()); From 6769ded03c87aebabe773d5777b31908e2f88bf5 Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Fri, 12 Feb 2021 05:55:36 -0600 Subject: [PATCH 058/731] update the unittests with the latest interface changes --- unittest/commands/test_kim_commands.cpp | 334 ++++++++++++------------ 1 file changed, 173 insertions(+), 161 deletions(-) diff --git a/unittest/commands/test_kim_commands.cpp b/unittest/commands/test_kim_commands.cpp index 275a9eae3a..5ea458de59 100644 --- a/unittest/commands/test_kim_commands.cpp +++ b/unittest/commands/test_kim_commands.cpp @@ -79,31 +79,51 @@ protected: } }; +TEST_F(KimCommandsTest, kim) +{ + if (!LAMMPS::is_installed_pkg("KIM")) GTEST_SKIP(); + + TEST_FAILURE(".*ERROR: Illegal kim command.*", + lmp->input->one("kim");); + TEST_FAILURE(".*ERROR: Unknown kim subcommand.*", + lmp->input->one("kim unknown");); + TEST_FAILURE(".*ERROR: Unknown command: kim_init.*", + lmp->input->one("kim_init");); + TEST_FAILURE(".*ERROR: Unknown command: kim_interactions.*", + lmp->input->one("kim_interactions");); + TEST_FAILURE(".*ERROR: Unknown command: kim_param.*", + lmp->input->one("kim_param");); + TEST_FAILURE(".*ERROR: Unknown command: kim_property.*", + lmp->input->one("kim_property");); + TEST_FAILURE(".*ERROR: Unknown command: kim_query.*", + lmp->input->one("kim_query");); +} + TEST_F(KimCommandsTest, kim_init) { if (!LAMMPS::is_installed_pkg("KIM")) GTEST_SKIP(); - TEST_FAILURE(".*ERROR: Illegal kim_init command.*", - lmp->input->one("kim_init");); - TEST_FAILURE(".*ERROR: Illegal kim_init command.*", - lmp->input->one("kim_init LennardJones_Ar real si");); + TEST_FAILURE(".*ERROR: Illegal 'kim init' command.*", + lmp->input->one("kim init");); + TEST_FAILURE(".*ERROR: Illegal 'kim init' command.*", + lmp->input->one("kim init LennardJones_Ar real si");); TEST_FAILURE(".*ERROR: LAMMPS unit_style lj not supported by KIM models.*", - lmp->input->one("kim_init LennardJones_Ar lj");); + lmp->input->one("kim init LennardJones_Ar lj");); TEST_FAILURE(".*ERROR: LAMMPS unit_style micro not supported by KIM models.*", - lmp->input->one("kim_init LennardJones_Ar micro");); + lmp->input->one("kim init LennardJones_Ar micro");); TEST_FAILURE(".*ERROR: LAMMPS unit_style nano not supported by KIM models.*", - lmp->input->one("kim_init LennardJones_Ar nano");); + lmp->input->one("kim init LennardJones_Ar nano");); TEST_FAILURE(".*ERROR: Unknown unit_style.*", - lmp->input->one("kim_init LennardJones_Ar new_style");); + lmp->input->one("kim init LennardJones_Ar new_style");); TEST_FAILURE(".*ERROR: KIM Model name not found.*", - lmp->input->one("kim_init Unknown_Model real");); + lmp->input->one("kim init Unknown_Model real");); TEST_FAILURE(".*ERROR: Incompatible units for KIM Simulator Model, required units = metal.*", - lmp->input->one("kim_init Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu real");); + lmp->input->one("kim init Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu real");); // TEST_FAILURE(".*ERROR: KIM Model does not support the requested unit system.*", - // lmp->input->one("kim_init ex_model_Ar_P_Morse real");); + // lmp->input->one("kim init ex_model_Ar_P_Morse real");); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("kim_init LennardJones_Ar real"); + lmp->input->one("kim init LennardJones_Ar real"); if (!verbose) ::testing::internal::GetCapturedStdout(); int ifix = lmp->modify->find_fix("KIM_MODEL_STORE"); @@ -114,27 +134,27 @@ TEST_F(KimCommandsTest, kim_interactions) { if (!LAMMPS::is_installed_pkg("KIM")) GTEST_SKIP(); - TEST_FAILURE(".*ERROR: Illegal kim_interactions command.*", - lmp->input->one("kim_interactions");); + TEST_FAILURE(".*ERROR: Illegal 'kim interactions' command.*", + lmp->input->one("kim interactions");); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("kim_init LennardJones_Ar real"); + lmp->input->one("kim init LennardJones_Ar real"); if (!verbose) ::testing::internal::GetCapturedStdout(); - TEST_FAILURE(".*ERROR: Must use 'kim_interactions' command " + TEST_FAILURE(".*ERROR: Must use 'kim interactions' command " "after simulation box is defined.*", - lmp->input->one("kim_interactions Ar");); + lmp->input->one("kim interactions Ar");); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("kim_init LennardJones_Ar real"); + lmp->input->one("kim init LennardJones_Ar real"); lmp->input->one("lattice fcc 4.4300"); lmp->input->one("region box block 0 10 0 10 0 10"); lmp->input->one("create_box 1 box"); lmp->input->one("create_atoms 1 box"); if (!verbose) ::testing::internal::GetCapturedStdout(); - TEST_FAILURE(".*ERROR: Illegal kim_interactions command.*", - lmp->input->one("kim_interactions Ar Ar");); + TEST_FAILURE(".*ERROR: Illegal 'kim interactions' command.*", + lmp->input->one("kim interactions Ar Ar");); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("clear"); @@ -144,8 +164,8 @@ TEST_F(KimCommandsTest, kim_interactions) lmp->input->one("create_atoms 4 box"); if (!verbose) ::testing::internal::GetCapturedStdout(); - TEST_FAILURE(".*ERROR: Illegal kim_interactions command.*", - lmp->input->one("kim_interactions Ar Ar");); + TEST_FAILURE(".*ERROR: Illegal 'kim interactions' command.*", + lmp->input->one("kim interactions Ar Ar");); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("clear"); @@ -155,12 +175,12 @@ TEST_F(KimCommandsTest, kim_interactions) lmp->input->one("create_atoms 1 box"); if (!verbose) ::testing::internal::GetCapturedStdout(); - TEST_FAILURE(".*ERROR: Must use 'kim_init' before 'kim_interactions'.*", - lmp->input->one("kim_interactions Ar");); + TEST_FAILURE(".*ERROR: Must use 'kim init' before 'kim interactions'.*", + lmp->input->one("kim interactions Ar");); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("clear"); - lmp->input->one("kim_init LennardJones_Ar real"); + lmp->input->one("kim init LennardJones_Ar real"); lmp->input->one("lattice fcc 4.4300"); lmp->input->one("region box block 0 10 0 10 0 10"); lmp->input->one("create_box 1 box"); @@ -168,7 +188,7 @@ TEST_F(KimCommandsTest, kim_interactions) if (!verbose) ::testing::internal::GetCapturedStdout(); TEST_FAILURE(".*ERROR: fixed_types cannot be used with a KIM Portable Model.*", - lmp->input->one("kim_interactions fixed_types");); + lmp->input->one("kim interactions fixed_types");); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("clear"); @@ -181,7 +201,7 @@ TEST_F(KimCommandsTest, kim_interactions) if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("clear"); - lmp->input->one("kim_init Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu metal"); + lmp->input->one("kim init Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu metal"); lmp->input->one("lattice fcc 4.920"); lmp->input->one("region box block 0 10 0 10 0 10"); lmp->input->one("create_box 1 box"); @@ -189,31 +209,31 @@ TEST_F(KimCommandsTest, kim_interactions) if (!verbose) ::testing::internal::GetCapturedStdout(); TEST_FAILURE(".*ERROR: Species 'Ar' is not supported by this KIM Simulator Model.*", - lmp->input->one("kim_interactions Ar");); + lmp->input->one("kim interactions Ar");); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("clear"); - lmp->input->one("kim_init Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu metal"); + lmp->input->one("kim init Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu metal"); lmp->input->one("lattice fcc 4.08"); lmp->input->one("region box block 0 10 0 10 0 10"); lmp->input->one("create_box 1 box"); lmp->input->one("create_atoms 1 box"); - lmp->input->one("kim_interactions Au"); + lmp->input->one("kim interactions Au"); if (!verbose) ::testing::internal::GetCapturedStdout(); // ASSERT_EQ(lmp->output->var_kim_periodic, 1); // TEST_FAILURE(".*ERROR: Incompatible units for KIM Simulator Model.*", - // lmp->input->one("kim_interactions Au");); + // lmp->input->one("kim interactions Au");); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("clear"); - lmp->input->one("kim_init LennardJones_Ar real"); + lmp->input->one("kim init LennardJones_Ar real"); lmp->input->one("lattice fcc 4.4300"); lmp->input->one("region box block 0 10 0 10 0 10"); lmp->input->one("create_box 1 box"); lmp->input->one("create_atoms 1 box"); - lmp->input->one("kim_interactions Ar"); + lmp->input->one("kim interactions Ar"); lmp->input->one("mass 1 39.95"); if (!verbose) ::testing::internal::GetCapturedStdout(); @@ -222,15 +242,15 @@ TEST_F(KimCommandsTest, kim_interactions) if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("clear"); - lmp->input->one("kim_init LennardJones_Ar real"); + lmp->input->one("kim init LennardJones_Ar real"); lmp->input->one("lattice fcc 4.4300"); lmp->input->one("region box block 0 10 0 10 0 10"); lmp->input->one("create_box 1 box"); lmp->input->one("create_atoms 1 box"); - lmp->input->one("kim_interactions Ar"); + lmp->input->one("kim interactions Ar"); lmp->input->one("mass 1 39.95"); lmp->input->one("run 1"); - lmp->input->one("kim_interactions Ar"); + lmp->input->one("kim interactions Ar"); lmp->input->one("run 1"); if (!verbose) ::testing::internal::GetCapturedStdout(); } @@ -239,94 +259,95 @@ TEST_F(KimCommandsTest, kim_param) { if (!LAMMPS::is_installed_pkg("KIM")) GTEST_SKIP(); - TEST_FAILURE(".*ERROR: Illegal kim_param command.*", lmp->input->one("kim_param");); - TEST_FAILURE(".*ERROR: Incorrect arguments in kim_param command.\n" - "'kim_param get/set' is mandatory.*", - lmp->input->one("kim_param unknown shift 1 shift");); - TEST_FAILURE(".*ERROR: Must use 'kim_init' before 'kim_param'.*", - lmp->input->one("kim_param get shift 1 shift");); + TEST_FAILURE(".*ERROR: Illegal 'kim param' command.*", + lmp->input->one("kim param");); + TEST_FAILURE(".*ERROR: Incorrect arguments in 'kim param' command.\n" + "'kim param get/set' is mandatory.*", + lmp->input->one("kim param unknown shift 1 shift");); + TEST_FAILURE(".*ERROR: Must use 'kim init' before 'kim param'.*", + lmp->input->one("kim param get shift 1 shift");); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("clear"); - lmp->input->one("kim_init Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu metal"); + lmp->input->one("kim init Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu metal"); if (!verbose) ::testing::internal::GetCapturedStdout(); - TEST_FAILURE(".*ERROR: kim_param can only be used with a KIM Portable Model.*", - lmp->input->one("kim_param get shift 1 shift");); + TEST_FAILURE(".*ERROR: 'kim param' can only be used with a KIM Portable Model.*", + lmp->input->one("kim param get shift 1 shift");); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("clear"); - lmp->input->one("kim_init LennardJones612_UniversalShifted__MO_959249795837_003 real"); + lmp->input->one("kim init LennardJones612_UniversalShifted__MO_959249795837_003 real"); if (!verbose) ::testing::internal::GetCapturedStdout(); TEST_FAILURE(".*ERROR: Illegal index '0' for " "'shift' parameter with the extent of '1'.*", - lmp->input->one("kim_param get shift 0 shift");); + lmp->input->one("kim param get shift 0 shift");); TEST_FAILURE(".*ERROR: Illegal index '2' for " "'shift' parameter with the extent of '1'.*", - lmp->input->one("kim_param get shift 2 shift");); + lmp->input->one("kim param get shift 2 shift");); TEST_FAILURE(".*ERROR: Illegal index_range.\nExpected integer " "parameter\\(s\\) instead of '1.' in index_range.*", - lmp->input->one("kim_param get shift 1. shift");); + lmp->input->one("kim param get shift 1. shift");); TEST_FAILURE(".*ERROR: Illegal index_range '1-2' for 'shift' " "parameter with the extent of '1'.*", - lmp->input->one("kim_param get shift 1:2 shift");); + lmp->input->one("kim param get shift 1:2 shift");); TEST_FAILURE(".*ERROR: Illegal index_range.\nExpected integer " "parameter\\(s\\) instead of '1-2' in index_range.*", - lmp->input->one("kim_param get shift 1-2 shift");); - TEST_FAILURE(".*ERROR: Wrong number of arguments in 'kim_param " + lmp->input->one("kim param get shift 1-2 shift");); + TEST_FAILURE(".*ERROR: Wrong number of arguments in 'kim param " "get' command.\nThe LAMMPS '3' variable names or " "'s1 split' is mandatory.*", - lmp->input->one("kim_param get sigmas 1:3 s1 s2");); - TEST_FAILURE(".*ERROR: Wrong argument in kim_param get command.\nThis " + lmp->input->one("kim param get sigmas 1:3 s1 s2");); + TEST_FAILURE(".*ERROR: Wrong argument in 'kim param get' command.\nThis " "Model does not have the requested 'unknown' parameter.*", - lmp->input->one("kim_param get unknown 1 unknown");); - TEST_FAILURE(".*ERROR: Wrong 'kim_param set' command.\n" + lmp->input->one("kim param get unknown 1 unknown");); + TEST_FAILURE(".*ERROR: Wrong 'kim param set' command.\n" "To set the new parameter values, pair style must " - "be assigned.\nMust use 'kim_interactions' or" - "'pair_style kim' before 'kim_param set'.*", - lmp->input->one("kim_param set shift 1 2");); + "be assigned.\nMust use 'kim interactions' or" + "'pair_style kim' before 'kim param set'.*", + lmp->input->one("kim param set shift 1 2");); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("kim_param get shift 1 shift"); + lmp->input->one("kim param get shift 1 shift"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_FALSE(lmp->input->variable->find("shift") == -1); - ASSERT_TRUE(std::string(lmp->input->variable->retrieve("shift")) == std::string("1")); + ASSERT_TRUE(std::string(lmp->input->variable->retrieve("shift")) == "1"); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("clear"); - lmp->input->one("kim_init LennardJones612_UniversalShifted__MO_959249795837_003 real"); + lmp->input->one("kim init LennardJones612_UniversalShifted__MO_959249795837_003 real"); lmp->input->one("lattice fcc 4.4300"); lmp->input->one("region box block 0 10 0 10 0 10"); lmp->input->one("create_box 1 box"); lmp->input->one("create_atoms 1 box"); - lmp->input->one("kim_interactions Ar"); + lmp->input->one("kim interactions Ar"); lmp->input->one("mass 1 39.95"); if (!verbose) ::testing::internal::GetCapturedStdout(); TEST_FAILURE(".*ERROR: Illegal index '2' for " "'shift' parameter with the extent of '1'.*", - lmp->input->one("kim_param set shift 2 2");); + lmp->input->one("kim param set shift 2 2");); TEST_FAILURE(".*ERROR: Illegal index_range.\nExpected integer " "parameter\\(s\\) instead of '1.' in index_range.*", - lmp->input->one("kim_param set shift 1. shift");); + lmp->input->one("kim param set shift 1. shift");); TEST_FAILURE(".*ERROR: Illegal index_range '1-2' for " "'shift' parameter with the extent of '1'.*", - lmp->input->one("kim_param set shift 1:2 2");); + lmp->input->one("kim param set shift 1:2 2");); TEST_FAILURE(".*ERROR: Wrong number of variable values for pair coefficients.*", - lmp->input->one("kim_param set sigmas 1:3 0.5523570 0.4989030");); + lmp->input->one("kim param set sigmas 1:3 0.5523570 0.4989030");); TEST_FAILURE(".*ERROR: Wrong argument for pair coefficients.\nThis " "Model does not have the requested '0.4989030' parameter.*", - lmp->input->one("kim_param set sigmas 1:1 0.5523570 0.4989030");); + lmp->input->one("kim param set sigmas 1:1 0.5523570 0.4989030");); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("variable new_shift equal 2"); - lmp->input->one("kim_param set shift 1 ${new_shift}"); - lmp->input->one("kim_param get shift 1 shift"); + lmp->input->one("kim param set shift 1 ${new_shift}"); + lmp->input->one("kim param get shift 1 shift"); if (!verbose) ::testing::internal::GetCapturedStdout(); - ASSERT_TRUE(std::string(lmp->input->variable->retrieve("shift")) == std::string("2")); + ASSERT_TRUE(std::string(lmp->input->variable->retrieve("shift")) == "2"); } TEST_F(KimCommandsTest, kim_property) @@ -338,168 +359,159 @@ TEST_F(KimCommandsTest, kim_property) TEST_FAILURE(".*ERROR: Invalid Python version.\n" "The kim-property Python package requires Python " "3 >= 3.6 support.*", - lmp->input->one("kim_property");); + lmp->input->one("kim property");); } else { - TEST_FAILURE(".*ERROR: Invalid kim_property command.*", - lmp->input->one("kim_property");); - TEST_FAILURE(".*ERROR: Invalid kim_property command.*", - lmp->input->one("kim_property create");); - TEST_FAILURE(".*ERROR: Incorrect arguments in kim_property command.\n" - "'kim_property create/destroy/modify/remove/dump' " + TEST_FAILURE(".*ERROR: Invalid 'kim property' command.*", + lmp->input->one("kim property");); + TEST_FAILURE(".*ERROR: Invalid 'kim property' command.*", + lmp->input->one("kim property create");); + TEST_FAILURE(".*ERROR: Incorrect arguments in 'kim property' command." + "\n'kim property create/destroy/modify/remove/dump' " "is mandatory.*", - lmp->input->one("kim_property unknown 1 atomic-mass");); + lmp->input->one("kim property unknown 1 atomic-mass");); } #if defined(KIM_EXTRA_UNITTESTS) - TEST_FAILURE(".*ERROR: Invalid 'kim_property create' command.*", - lmp->input->one("kim_property create 1");); - TEST_FAILURE(".*ERROR: Invalid 'kim_property destroy' command.*", - lmp->input->one("kim_property destroy 1 cohesive-potential-energy-cubic-crystal");); - TEST_FAILURE(".*ERROR: Invalid 'kim_property modify' command.*", - lmp->input->one("kim_property modify 1 key short-name");); - TEST_FAILURE(".*ERROR: There is no property instance to modify the content.*", - lmp->input->one("kim_property modify 1 key short-name source-value 1 fcc");); - TEST_FAILURE(".*ERROR: Invalid 'kim_property remove' command.*", - lmp->input->one("kim_property remove 1 key");); - TEST_FAILURE(".*ERROR: There is no property instance to remove the content.*", - lmp->input->one("kim_property remove 1 key short-name");); - TEST_FAILURE(".*ERROR: There is no property instance to dump the content.*", - lmp->input->one("kim_property dump results.edn");); - if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("clear"); - lmp->input->one("kim_init LennardJones612_UniversalShifted__MO_959249795837_003 real"); - lmp->input->one("kim_property create 1 cohesive-potential-energy-cubic-crystal"); - lmp->input->one("kim_property modify 1 key short-name source-value 1 fcc"); - lmp->input->one("kim_property destroy 1"); - if (!verbose) ::testing::internal::GetCapturedStdout(); + TEST_FAILURE(".*ERROR: Invalid 'kim property create' command.*", + lmp->input->one("kim property create 1");); + TEST_FAILURE(".*ERROR: Invalid 'kim property destroy' command.*", + lmp->input->one("kim property destroy 1 cohesive-potential-energy-cubic-crystal");); + TEST_FAILURE(".*ERROR: Invalid 'kim property modify' command.*", + lmp->input->one("kim property modify 1 key short-name");); + TEST_FAILURE(".*ERROR: There is no property instance to modify the content.*", + lmp->input->one("kim property modify 1 key short-name source-value 1 fcc");); + TEST_FAILURE(".*ERROR: Invalid 'kim property remove' command.*", + lmp->input->one("kim property remove 1 key");); + TEST_FAILURE(".*ERROR: There is no property instance to remove the content.*", + lmp->input->one("kim property remove 1 key short-name");); + TEST_FAILURE(".*ERROR: There is no property instance to dump the content.*", + lmp->input->one("kim property dump results.edn");); + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("clear"); + lmp->input->one("kim init LennardJones612_UniversalShifted__MO_959249795837_003 real"); + lmp->input->one("kim property create 1 cohesive-potential-energy-cubic-crystal"); + lmp->input->one("kim property modify 1 key short-name source-value 1 fcc"); + lmp->input->one("kim property destroy 1"); + if (!verbose) ::testing::internal::GetCapturedStdout(); #endif } TEST_F(KimCommandsTest, kim_query) { if (!LAMMPS::is_installed_pkg("KIM")) GTEST_SKIP(); - - TEST_FAILURE(".*ERROR: Illegal kim_query command.*", - lmp->input->one("kim_query");); - TEST_FAILURE(".*ERROR: Must use 'kim_init' before 'kim_query'.*", - lmp->input->one("kim_query a0 get_lattice_constant_cubic");); + + TEST_FAILURE(".*ERROR: Illegal 'kim query' command.*", + lmp->input->one("kim query");); + TEST_FAILURE(".*ERROR: Must use 'kim init' before 'kim query'.*", + lmp->input->one("kim query a0 get_lattice_constant_cubic");); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("clear"); - lmp->input->one("kim_init LennardJones612_UniversalShifted__MO_959249795837_003 real"); + lmp->input->one("kim init LennardJones612_UniversalShifted__MO_959249795837_003 real"); if (!verbose) ::testing::internal::GetCapturedStdout(); - TEST_FAILURE(".*ERROR: Illegal kim_query command.\nThe keyword 'split' " - "must be followed by the name of the query function.*", - lmp->input->one("kim_query a0 split");); - - TEST_FAILURE(".*ERROR: Illegal kim_query command.\nThe 'list' keyword " - "can not be used after 'split'.*", - lmp->input->one("kim_query a0 split list");); - - TEST_FAILURE(".*ERROR: Illegal kim_query command.\nThe 'list' keyword " + TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe keyword 'split' " + "must be followed by the name of the query function.*", + lmp->input->one("kim query a0 split");); + TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe 'list' keyword " + "can not be used after 'split'.*", + lmp->input->one("kim query a0 split list");); + TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe 'list' keyword " "must be followed by \\('split' and\\) the name of the query " - "function.*", lmp->input->one("kim_query a0 list");); - - TEST_FAILURE(".*ERROR: Illegal 'model' key in kim_query command.*", - lmp->input->one("kim_query a0 get_lattice_constant_cubic " + "function.*", lmp->input->one("kim query a0 list");); + TEST_FAILURE(".*ERROR: Illegal 'model' key in 'kim query' command.*", + lmp->input->one("kim query a0 get_lattice_constant_cubic " "model=[MO_959249795837_003]");); - TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `crystal` " - "to kim_query is wrong. The query format is the " + "to 'kim query' is wrong. The query format is the " "keyword=\\[value\\], where value is always an array of one " - "or more comma-separated items.*", - lmp->input->one("kim_query a0 get_lattice_constant_cubic " + "or more comma-separated items.*", + lmp->input->one("kim query a0 get_lattice_constant_cubic " "crystal");); - TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `" - "crystal=fcc` to kim_query is wrong. The query format is the " - "keyword=\\[value\\], where value is always an array of one " - "or more comma-separated items.*", - lmp->input->one("kim_query a0 get_lattice_constant_cubic " + "crystal=fcc` to 'kim query' is wrong. The query format is " + "the keyword=\\[value\\], where value is always an array of " + "one or more comma-separated items.*", + lmp->input->one("kim query a0 get_lattice_constant_cubic " "crystal=fcc");); - TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `" - "crystal=\\[fcc` to kim_query is wrong. The query format is " + "crystal=\\[fcc` to 'kim query' is wrong. The query format is " "the keyword=\\[value\\], where value is always an array of " - "one or more comma-separated items.*", - lmp->input->one("kim_query a0 get_lattice_constant_cubic " + "one or more comma-separated items.*", + lmp->input->one("kim query a0 get_lattice_constant_cubic " "crystal=[fcc");); - TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `" - "crystal=fcc\\]` to kim_query is wrong. The query format is " + "crystal=fcc\\]` to 'kim query' is wrong. The query format is " "the keyword=\\[value\\], where value is always an array of " - "one or more comma-separated items.*", - lmp->input->one("kim_query a0 get_lattice_constant_cubic " + "one or more comma-separated items.*", + lmp->input->one("kim query a0 get_lattice_constant_cubic " "crystal=fcc]");); - - std::string squery("kim_query a0 get_lattice_constant_cubic "); + + std::string squery("kim query a0 get_lattice_constant_cubic "); squery += "crystal=[\"fcc\"] species=\"Al\",\"Ni\" units=[\"angstrom\"]"; - TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `species=" - "\"Al\",\"Ni\"` to kim_query is wrong. The query format is " + "\"Al\",\"Ni\"` to 'kim query' is wrong. The query format is " "the keyword=\\[value\\], where value is always an array of " - "one or more comma-separated items.*", + "one or more comma-separated items.*", lmp->input->one(squery);); - squery = "kim_query a0 get_lattice_constant_cubic "; + squery = "kim query a0 get_lattice_constant_cubic "; squery += "crystal=[\"fcc\"] species=\"Al\",\"Ni\", units=[\"angstrom\"]"; - TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `species=" - "\"Al\",\"Ni\",` to kim_query is wrong. The query format is " + "\"Al\",\"Ni\",` to 'kim query' is wrong. The query format is " "the keyword=\\[value\\], where value is always an array of " - "one or more comma-separated items.*", + "one or more comma-separated items.*", lmp->input->one(squery);); - squery = "kim_query a0 get_lattice_constant_cubic crystal=[fcc] " + squery = "kim query a0 get_lattice_constant_cubic crystal=[fcc] " "species=[Al]"; TEST_FAILURE(".*ERROR: OpenKIM query failed:.*", lmp->input->one(squery);); - squery = "kim_query a0 get_lattice_constant_cubic crystal=[fcc] " + squery = "kim query a0 get_lattice_constant_cubic crystal=[fcc] " "units=[\"angstrom\"]"; TEST_FAILURE(".*ERROR: OpenKIM query failed:.*", lmp->input->one(squery);); #if defined(KIM_EXTRA_UNITTESTS) if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("clear"); - lmp->input->one("kim_init EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 metal"); - - squery = "kim_query latconst split get_lattice_constant_hexagonal "; + lmp->input->one("kim init EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 metal"); + + squery = "kim query latconst split get_lattice_constant_hexagonal "; squery += "crystal=[\"hcp\"] species=[\"Zr\"] units=[\"angstrom\"]"; lmp->input->one(squery); if (!verbose) ::testing::internal::GetCapturedStdout(); - ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst_1")) == + ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst_1")) == std::string("3.234055244384789"))); - ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst_2")) == + ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst_2")) == std::string("5.167650199630013"))); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("clear"); - lmp->input->one("kim_init EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 metal"); - - squery = "kim_query latconst list get_lattice_constant_hexagonal "; + lmp->input->one("kim init EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 metal"); + + squery = "kim query latconst list get_lattice_constant_hexagonal "; squery += "crystal=[hcp] species=[Zr] units=[angstrom]"; lmp->input->one(squery); if (!verbose) ::testing::internal::GetCapturedStdout(); - ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst")) == + ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst")) == std::string("3.234055244384789 5.167650199630013"))); - squery = "kim_query latconst list get_lattice_constant_hexagonal "; + squery = "kim query latconst list get_lattice_constant_hexagonal "; squery += "crystal=[bcc] species=[Zr] units=[angstrom]"; TEST_FAILURE(".*ERROR: OpenKIM query failed:.*", lmp->input->one(squery);); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("clear"); - lmp->input->one("kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal"); - - squery = "kim_query alpha get_linear_thermal_expansion_coefficient_cubic "; + lmp->input->one("kim init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal"); + + squery = "kim query alpha get_linear_thermal_expansion_coefficient_cubic "; squery += "crystal=[fcc] species=[Al] units=[1/K] temperature=[293.15] "; squery += "temperature_units=[K]"; lmp->input->one(squery); if (!verbose) ::testing::internal::GetCapturedStdout(); - ASSERT_TRUE((std::string(lmp->input->variable->retrieve("alpha")) == + ASSERT_TRUE((std::string(lmp->input->variable->retrieve("alpha")) == std::string("1.654960564704273e-05"))); #endif } From 10a48f18d0db17682513c4315d54e73df16c1bf1 Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Fri, 12 Feb 2021 08:03:21 -0600 Subject: [PATCH 059/731] update kim command examples --- examples/kim/in.kim-ex.melt | 42 +++++++++++----------- examples/kim/in.kim-pm-property | 58 +++++++++++++++---------------- examples/kim/in.kim-pm-query.melt | 44 +++++++++++------------ examples/kim/in.kim-pm.melt | 42 +++++++++++----------- examples/kim/in.kim-sm.melt | 44 +++++++++++------------ examples/kim/in.lammps.melt | 44 +++++++++++------------ 6 files changed, 137 insertions(+), 137 deletions(-) diff --git a/examples/kim/in.kim-ex.melt b/examples/kim/in.kim-ex.melt index 5cc3dbc61b..200e2c3dcd 100644 --- a/examples/kim/in.kim-ex.melt +++ b/examples/kim/in.kim-ex.melt @@ -1,35 +1,35 @@ # 3d Lennard-Jones melt # # This example requires that the example models provided with -# the kim-api package are installed. see the ./lib/kim/README or -# ./lib/kim/Install.py files for details on how to install these +# the kim-api package are installed. see the `./lib/kim/README` or +# `./lib/kim/Install.py` files for details on how to install these # example models. # -variable x index 1 -variable y index 1 -variable z index 1 +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 +variable xx equal 20*$x +variable yy equal 20*$y +variable zz equal 20*$z -kim_init LennardJones_Ar real +kim init LennardJones_Ar real -lattice fcc 4.4300 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -create_box 1 box -create_atoms 1 box +lattice fcc 4.4300 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +create_box 1 box +create_atoms 1 box -kim_interactions Ar +kim interactions Ar -mass 1 39.95 -velocity all create 200.0 232345 loop geom +mass 1 39.95 +velocity all create 200.0 232345 loop geom -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes -fix 1 all nve -#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 -run 100 +run 100 diff --git a/examples/kim/in.kim-pm-property b/examples/kim/in.kim-pm-property index fea1527820..d69879c728 100644 --- a/examples/kim/in.kim-pm-property +++ b/examples/kim/in.kim-pm-property @@ -1,34 +1,34 @@ -# kim-property example +# kim property example # # For detailed information of this example please refer to: -# https://openkim.org/doc/evaluation/tutorial-lammps/ +# `https://openkim.org/doc/evaluation/tutorial-lammps/` # # Description: # -# This example is designed to calculate the cohesive energy corresponding to -# the equilibrium FCC lattice constant for -# `LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004` model for -# argon. The material properties computed in LAMMPS are represented as a -# standard KIM property instance format. (See -# https://openkim.org/doc/schema/properties-framework/ and -# https://lammps.sandia.gov/doc/kim_commands.html for further details). -# Then the created property instance is written to a file named results.edn -# using the `kim_property dump` commands. +# This example is designed to calculate the cohesive energy corresponding to +# the equilibrium FCC lattice constant for +# `LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004` model for +# argon. The material properties computed in LAMMPS are represented as a +# standard KIM property instance format. (See +# `https://openkim.org/doc/schema/properties-framework/` and +# `https://lammps.sandia.gov/doc/kim_commands.html` for further details). +# Then the created property instance is written to a file named `results.edn` +# using the `kim property dump` command. # # Requirement: -# -# This example requires LAMMPS built with the Python 3.6 or later package -# installed. See the `https://lammps.sandia.gov/doc/python.html` doc page for +# +# This example requires LAMMPS built with the Python 3.6 or later package +# installed. See the `https://lammps.sandia.gov/doc/python.html` doc page for # more info on building LAMMPS with the version of Python on your system. -# After successfully building LAMMPS with Python, you need to install the -# kim-property Python package, See the -# `https://lammps.sandia.gov/doc/Build_extras.html#kim` doc page for +# After successfully building LAMMPS with Python, you need to install the +# kim-property Python package, See the +# `https://lammps.sandia.gov/doc/Build_extras.html#kim` doc page for # further details. # # This example requires that the KIM Portable Model (PM) # `LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004` -# is installed. This can be done with the command -# `kim-api-collections-management install user LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004` +# is installed. This can be done with the command +# kim-api-collections-management install user LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004 # If this command does not work, you may need to setup your PATH to find the utility. # If you installed the kim-api using the LAMMPS CMake build, you can do the following # (where the current working directory is assumed to be the LAMMPS build directory) @@ -38,14 +38,14 @@ # source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate # (where you should relplace X.Y.Z with the appropriate kim-api version number). # -# Or, see https://openkim.org/doc/obtaining-models for alternative options. +# Or, see `https://openkim.org/doc/obtaining-models` for alternative options. # # Initialize interatomic potential (KIM model) and units atom_style atomic # Set the OpenKIM model that will be used -kim_init LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004 metal +kim init LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004 metal # the equilibrium lattice constant for the fcc structure variable lattice_constant equal 5.248509056866169 @@ -55,14 +55,14 @@ boundary p p p # Create an FCC lattice with the lattice spacing # using a single conventional (orthogonal) unit cell -lattice fcc ${lattice_constant} -region box block 0 1 0 1 0 1 units lattice -create_box 1 box +lattice fcc ${lattice_constant} +region box block 0 1 0 1 0 1 units lattice +create_box 1 box create_atoms 1 box -mass 1 39.948 +mass 1 39.948 # Specify the KIM interactions -kim_interactions Ar +kim interactions Ar # Compute energy run 0 @@ -72,10 +72,10 @@ variable natoms equal "count(all)" variable ecohesive equal "-pe/v_natoms" # Create a property instance -kim_property create 1 cohesive-potential-energy-cubic-crystal +kim property create 1 cohesive-potential-energy-cubic-crystal # Set all the key-value pairs for this property instance -kim_property modify 1 key short-name source-value 1 fcc & +kim property modify 1 key short-name source-value 1 fcc & key species source-value 1 Ar & key a source-value ${lattice_constant} & source-unit angstrom & @@ -88,4 +88,4 @@ kim_property modify 1 key short-name source-value 1 fcc source-unit eV # Dump the results in a file -kim_property dump "results.edn" +kim property dump "results.edn" diff --git a/examples/kim/in.kim-pm-query.melt b/examples/kim/in.kim-pm-query.melt index fa04d90436..9e1e04000d 100644 --- a/examples/kim/in.kim-pm-query.melt +++ b/examples/kim/in.kim-pm-query.melt @@ -1,7 +1,7 @@ # 3d Lennard-Jones melt # # This example requires that the KIM Portable Model (PM) -# SW_StillingerWeber_1985_Si__MO_405512056662_005 +# `SW_StillingerWeber_1985_Si__MO_405512056662_005` # is installed. This can be done with the command # kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005 # If this command does not work, you may need to setup your PATH to find the utility. @@ -13,34 +13,34 @@ # source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate # (where you should relplace X.Y.Z with the appropriate kim-api version number). # -# Or, see https://openkim.org/doc/obtaining-models for alternative options. +# Or, see `https://openkim.org/doc/obtaining-models` for alternative options. # -variable x index 1 -variable y index 1 -variable z index 1 +variable x index 1 +variable y index 1 +variable z index 1 -variable xx equal 20*$x -variable yy equal 20*$y -variable zz equal 20*$z +variable xx equal 20*$x +variable yy equal 20*$y +variable zz equal 20*$z -kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 real -kim_query a0 get_lattice_constant_cubic crystal=["fcc"] species=["Si"] units=["angstrom"] +kim init SW_StillingerWeber_1985_Si__MO_405512056662_005 real +kim query a0 get_lattice_constant_cubic crystal=["fcc"] species=["Si"] units=["angstrom"] -lattice fcc ${a0} -region box block 0 ${xx} 0 ${yy} 0 ${zz} -create_box 1 box -create_atoms 1 box +lattice fcc ${a0} +region box block 0 ${xx} 0 ${yy} 0 ${zz} +create_box 1 box +create_atoms 1 box -kim_interactions Si +kim interactions Si -mass 1 39.95 -velocity all create 200.0 232345 loop geom +mass 1 39.95 +velocity all create 200.0 232345 loop geom -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes -fix 1 all nve -#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 -run 100 +run 100 diff --git a/examples/kim/in.kim-pm.melt b/examples/kim/in.kim-pm.melt index 9959a66793..46150d8c54 100644 --- a/examples/kim/in.kim-pm.melt +++ b/examples/kim/in.kim-pm.melt @@ -1,7 +1,7 @@ # 3d Lennard-Jones melt # # This example requires that the KIM Portable Model (PM) -# SW_StillingerWeber_1985_Si__MO_405512056662_005 +# `SW_StillingerWeber_1985_Si__MO_405512056662_005` # is installed. This can be done with the command # kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005 # If this command does not work, you may need to setup your PATH to find the utility. @@ -13,33 +13,33 @@ # source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate # (where you should relplace X.Y.Z with the appropriate kim-api version number). # -# Or, see https://openkim.org/doc/obtaining-models for alternative options. +# Or, see `https://openkim.org/doc/obtaining-models` for alternative options. # -variable x index 1 -variable y index 1 -variable z index 1 +variable x index 1 +variable y index 1 +variable z index 1 -variable xx equal 20*$x -variable yy equal 20*$y -variable zz equal 20*$z +variable xx equal 20*$x +variable yy equal 20*$y +variable zz equal 20*$z -kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 real +kim init SW_StillingerWeber_1985_Si__MO_405512056662_005 real -lattice fcc 4.4300 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -create_box 1 box -create_atoms 1 box +lattice fcc 4.4300 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +create_box 1 box +create_atoms 1 box -kim_interactions Si +kim interactions Si -mass 1 39.95 -velocity all create 200.0 232345 loop geom +mass 1 39.95 +velocity all create 200.0 232345 loop geom -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes -fix 1 all nve -#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 -run 100 +run 100 diff --git a/examples/kim/in.kim-sm.melt b/examples/kim/in.kim-sm.melt index 0ee8e9a857..1c49ead229 100644 --- a/examples/kim/in.kim-sm.melt +++ b/examples/kim/in.kim-sm.melt @@ -1,8 +1,8 @@ # 3d Lennard-Jones melt # # This example requires that the KIM Simulator Model (PM) -# Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 -# is installed. This can be done with the command +# `Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000` +# is installed. This can be done with the command # kim-api-collections-management install user Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 # If this command does not work, you may need to setup your PATH to find the utility. # If you installed the kim-api using the LAMMPS CMake build, you can do the following @@ -13,33 +13,33 @@ # source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate # (where you should relplace X.Y.Z with the appropriate kim-api version number). # -# See https://openkim.org/doc/obtaining-models for alternative options. +# See `https://openkim.org/doc/obtaining-models` for alternative options. # -variable x index 1 -variable y index 1 -variable z index 1 +variable x index 1 +variable y index 1 +variable z index 1 -variable xx equal 20*$x -variable yy equal 20*$y -variable zz equal 20*$z +variable xx equal 20*$x +variable yy equal 20*$y +variable zz equal 20*$z -kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real +kim init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real -lattice fcc 4.4300 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -create_box 1 box -create_atoms 1 box +lattice fcc 4.4300 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +create_box 1 box +create_atoms 1 box -kim_interactions O +kim interactions O -mass 1 39.95 -velocity all create 200.0 232345 loop geom +mass 1 39.95 +velocity all create 200.0 232345 loop geom -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes -fix 1 all nve -#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 -run 100 +run 100 diff --git a/examples/kim/in.lammps.melt b/examples/kim/in.lammps.melt index 5792f3a5db..fbedb61985 100644 --- a/examples/kim/in.lammps.melt +++ b/examples/kim/in.lammps.melt @@ -1,33 +1,33 @@ # 3d Lennard-Jones melt -variable x index 1 -variable y index 1 -variable z index 1 +variable x index 1 +variable y index 1 +variable z index 1 -variable xx equal 20*$x -variable yy equal 20*$y -variable zz equal 20*$z +variable xx equal 20*$x +variable yy equal 20*$y +variable zz equal 20*$z -units real +units real -lattice fcc 4.4300 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -create_box 1 box -create_atoms 1 box +lattice fcc 4.4300 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +create_box 1 box +create_atoms 1 box -pair_style lj/cut 8.1500 -pair_coeff 1 1 0.0104 3.4000 +pair_style lj/cut 8.1500 +pair_coeff 1 1 0.0104 3.4000 -#pair_style kim LennardJones_Ar -#pair_coeff * * Ar +#pair_style kim LennardJones_Ar +#pair_coeff * * Ar -mass 1 39.95 -velocity all create 200.0 232345 loop geom +mass 1 39.95 +velocity all create 200.0 232345 loop geom -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes -fix 1 all nve -#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 -run 100 +run 100 From 12a9b6165a0da00f67279fd8271ff9fcb904a325 Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Fri, 12 Feb 2021 06:01:38 -0600 Subject: [PATCH 060/731] remove old log files --- .../kim/log.7Aug19.in.kim-ex.melt.clang.1 | 107 --------------- .../kim/log.7Aug19.in.kim-ex.melt.clang.4 | 113 ---------------- .../log.7Aug19.in.kim-pm-query.melt.clang.1 | 124 ------------------ .../log.7Aug19.in.kim-pm-query.melt.clang.4 | 124 ------------------ .../kim/log.7Aug19.in.kim-pm.melt.clang.1 | 118 ----------------- .../kim/log.7Aug19.in.kim-pm.melt.clang.4 | 118 ----------------- .../kim/log.7Aug19.in.kim-sm.melt.clang.1 | 71 ---------- .../kim/log.7Aug19.in.kim-sm.melt.clang.4 | 60 --------- .../kim/log.7Aug19.in.lammps.melt.clang.1 | 92 ------------- .../kim/log.7Aug19.in.lammps.melt.clang.4 | 92 ------------- 10 files changed, 1019 deletions(-) delete mode 100644 examples/kim/log.7Aug19.in.kim-ex.melt.clang.1 delete mode 100644 examples/kim/log.7Aug19.in.kim-ex.melt.clang.4 delete mode 100644 examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.1 delete mode 100644 examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.4 delete mode 100644 examples/kim/log.7Aug19.in.kim-pm.melt.clang.1 delete mode 100644 examples/kim/log.7Aug19.in.kim-pm.melt.clang.4 delete mode 100644 examples/kim/log.7Aug19.in.kim-sm.melt.clang.1 delete mode 100644 examples/kim/log.7Aug19.in.kim-sm.melt.clang.4 delete mode 100644 examples/kim/log.7Aug19.in.lammps.melt.clang.1 delete mode 100644 examples/kim/log.7Aug19.in.lammps.melt.clang.4 diff --git a/examples/kim/log.7Aug19.in.kim-ex.melt.clang.1 b/examples/kim/log.7Aug19.in.kim-ex.melt.clang.1 deleted file mode 100644 index 17fa1bc534..0000000000 --- a/examples/kim/log.7Aug19.in.kim-ex.melt.clang.1 +++ /dev/null @@ -1,107 +0,0 @@ -LAMMPS (7 Aug 2019) -# 3d Lennard-Jones melt -# -# This example requires that the example models provided with -# the kim-api package are installed. see the ./lib/kim/README or -# ./lib/kim/Install.py files for details on how to install these -# example models. -# - -variable x index 1 -variable y index 1 -variable z index 1 - -variable xx equal 20*$x -variable xx equal 20*1 -variable yy equal 20*$y -variable yy equal 20*1 -variable zz equal 20*$z -variable zz equal 20*1 - -kim_init LennardJones_Ar real -#=== BEGIN kim-init ========================================== -units real -#=== END kim-init ============================================ - - -lattice fcc 4.4300 -Lattice spacing in x,y,z = 4.43 4.43 4.43 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -region box block 0 20 0 ${yy} 0 ${zz} -region box block 0 20 0 20 0 ${zz} -region box block 0 20 0 20 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 32000 atoms - create_atoms CPU = 0.004321 secs - -kim_interactions Ar -#=== BEGIN kim_interactions ================================== -pair_style kim LennardJones_Ar -WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974) -WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979) -pair_coeff * * Ar -#=== END kim_interactions ==================================== - - -mass 1 39.95 -velocity all create 200.0 232345 loop geom - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 1 all nve -#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 - -run 100 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 8.45 - ghost atom cutoff = 8.45 - binsize = 4.225, bins = 21 21 21 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair kim, perpetual - attributes: full, newton off, cut 8.45 - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 1 -Per MPI rank memory allocation (min/avg/max) = 28.12 | 28.12 | 28.12 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 200 145069.63 0 164146.22 128015.94 - 100 95.179703 154939.42 0 164017.94 131602.75 -Loop time of 3.48256 on 1 procs for 100 steps with 32000 atoms - -Performance: 2.481 ns/day, 9.674 hours/ns, 28.715 timesteps/s -98.3% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 3.0502 | 3.0502 | 3.0502 | 0.0 | 87.59 -Neigh | 0.3646 | 0.3646 | 0.3646 | 0.0 | 10.47 -Comm | 0.01783 | 0.01783 | 0.01783 | 0.0 | 0.51 -Output | 6.8e-05 | 6.8e-05 | 6.8e-05 | 0.0 | 0.00 -Modify | 0.034349 | 0.034349 | 0.034349 | 0.0 | 0.99 -Other | | 0.01547 | | | 0.44 - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 19911 ave 19911 max 19911 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 4.25375e+06 ave 4.25375e+06 max 4.25375e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 4253750 -Ave neighs/atom = 132.93 -Neighbor list builds = 3 -Dangerous builds = 0 -Total wall time: 0:00:03 diff --git a/examples/kim/log.7Aug19.in.kim-ex.melt.clang.4 b/examples/kim/log.7Aug19.in.kim-ex.melt.clang.4 deleted file mode 100644 index 8e076815fc..0000000000 --- a/examples/kim/log.7Aug19.in.kim-ex.melt.clang.4 +++ /dev/null @@ -1,113 +0,0 @@ -LAMMPS (7 Aug 2019) -# 3d Lennard-Jones melt -# -# This example requires that the example models provided with -# the kim-api package are installed. see the ./lib/kim/README or -# ./lib/kim/Install.py files for details on how to install these -# example models. -# - -variable x index 1 -variable y index 1 -variable z index 1 - -variable xx equal 20*$x -variable xx equal 20*1 -variable yy equal 20*$y -variable yy equal 20*1 -variable zz equal 20*$z -variable zz equal 20*1 - -kim_init LennardJones_Ar real -#=== BEGIN kim-init ========================================== -units real -#=== END kim-init ============================================ - - -lattice fcc 4.4300 -Lattice spacing in x,y,z = 4.43 4.43 4.43 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -region box block 0 20 0 ${yy} 0 ${zz} -region box block 0 20 0 20 0 ${zz} -region box block 0 20 0 20 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 32000 atoms - create_atoms CPU = 0.000989 secs - -kim_interactions Ar -#=== BEGIN kim_interactions ================================== -pair_style kim LennardJones_Ar -WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974) -WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979) -pair_coeff * * Ar -WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974) -WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979) -#=== END kim_interactions ==================================== - - -mass 1 39.95 -velocity all create 200.0 232345 loop geom -WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974) -WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979) -WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974) -WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979) - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 1 all nve -#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 - -run 100 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 8.45 - ghost atom cutoff = 8.45 - binsize = 4.225, bins = 21 21 21 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair kim, perpetual - attributes: full, newton off, cut 8.45 - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 1 -Per MPI rank memory allocation (min/avg/max) = 9.791 | 9.791 | 9.791 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 200 145069.63 0 164146.22 128015.94 - 100 95.179703 154939.42 0 164017.94 131602.75 -Loop time of 0.924494 on 4 procs for 100 steps with 32000 atoms - -Performance: 9.346 ns/day, 2.568 hours/ns, 108.167 timesteps/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 | 0.76434 | 0.76847 | 0.77207 | 0.3 | 83.12 -Neigh | 0.09089 | 0.094446 | 0.099911 | 1.1 | 10.22 -Comm | 0.038599 | 0.044759 | 0.051381 | 2.1 | 4.84 -Output | 3.5e-05 | 4e-05 | 4.9e-05 | 0.0 | 0.00 -Modify | 0.009396 | 0.009685 | 0.009941 | 0.2 | 1.05 -Other | | 0.00709 | | | 0.77 - -Nlocal: 8000 ave 8018 max 7967 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -Nghost: 9131 ave 9164 max 9113 min -Histogram: 2 0 0 1 0 0 0 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 1.06344e+06 ave 1.06594e+06 max 1.05881e+06 min -Histogram: 1 0 0 0 0 0 1 0 0 2 - -Total # of neighbors = 4253750 -Ave neighs/atom = 132.93 -Neighbor list builds = 3 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.1 b/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.1 deleted file mode 100644 index 1ca44c98ef..0000000000 --- a/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.1 +++ /dev/null @@ -1,124 +0,0 @@ -LAMMPS (7 Aug 2019) -# 3d Lennard-Jones melt -# -# This example requires that the KIM Portable Model (PM) -# SW_StillingerWeber_1985_Si__MO_405512056662_005 -# is installed. This can be done with the command -# kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005 -# If this command does not work, you may need to setup your PATH to find the utility. -# If you installed the kim-api using the LAMMPS CMake build, you can do the following -# (where the current working directory is assumed to be the LAMMPS build directory) -# source ./kim_build-prefix/bin/kim-api-activate -# If you installed the kim-api using the LAMMPS Make build, you can do the following -# (where the current working directory is assumed to be the LAMMPS src directory) -# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate -# (where you should relplace X.Y.Z with the appropriate kim-api version number). -# -# Or, see https://openkim.org/doc/obtaining-models for alternative options. -# - -variable x index 1 -variable y index 1 -variable z index 1 - -variable xx equal 20*$x -variable xx equal 20*1 -variable yy equal 20*$y -variable yy equal 20*1 -variable zz equal 20*$z -variable zz equal 20*1 - -kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 real -#=== BEGIN kim-init ========================================== -units real -#=== END kim-init ============================================ - -kim_query a0 get_lattice_constant_cubic crystal=["fcc"] species=["Si"] units=["angstrom"] -#=== BEGIN kim-query ========================================= -variable a0 string 4.146581932902336 -#=== END kim-query =========================================== - - -lattice fcc ${a0} -lattice fcc 4.146581932902336 -Lattice spacing in x,y,z = 4.14658 4.14658 4.14658 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -region box block 0 20 0 ${yy} 0 ${zz} -region box block 0 20 0 20 0 ${zz} -region box block 0 20 0 20 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (82.9316 82.9316 82.9316) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 32000 atoms - create_atoms CPU = 0.005415 secs - -kim_interactions Si -#=== BEGIN kim_interactions ================================== -pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005 -pair_coeff * * Si -#=== END kim_interactions ==================================== - - -mass 1 39.95 -velocity all create 200.0 232345 loop geom - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 1 all nve -#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 - -run 100 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 4.07118 - ghost atom cutoff = 4.07118 - binsize = 2.03559, bins = 41 41 41 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair kim, perpetual - attributes: full, newton off, cut 4.07118 - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 1 -Per MPI rank memory allocation (min/avg/max) = 10.36 | 10.36 | 10.36 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 200 -126084.25 0 -107007.66 1528.8768 - 100 94.450495 -116016.03 0 -107007.07 2282.2685 -Loop time of 74.6055 on 1 procs for 100 steps with 32000 atoms - -Performance: 0.116 ns/day, 207.238 hours/ns, 1.340 timesteps/s -98.6% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 74.446 | 74.446 | 74.446 | 0.0 | 99.79 -Neigh | 0.096611 | 0.096611 | 0.096611 | 0.0 | 0.13 -Comm | 0.014594 | 0.014594 | 0.014594 | 0.0 | 0.02 -Output | 7.9e-05 | 7.9e-05 | 7.9e-05 | 0.0 | 0.00 -Modify | 0.03454 | 0.03454 | 0.03454 | 0.0 | 0.05 -Other | | 0.01396 | | | 0.02 - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 9667 ave 9667 max 9667 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 450192 ave 450192 max 450192 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 450192 -Ave neighs/atom = 14.0685 -Neighbor list builds = 3 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:01:16 diff --git a/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.4 b/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.4 deleted file mode 100644 index 8c4148ce15..0000000000 --- a/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.4 +++ /dev/null @@ -1,124 +0,0 @@ -LAMMPS (7 Aug 2019) -# 3d Lennard-Jones melt -# -# This example requires that the KIM Portable Model (PM) -# SW_StillingerWeber_1985_Si__MO_405512056662_005 -# is installed. This can be done with the command -# kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005 -# If this command does not work, you may need to setup your PATH to find the utility. -# If you installed the kim-api using the LAMMPS CMake build, you can do the following -# (where the current working directory is assumed to be the LAMMPS build directory) -# source ./kim_build-prefix/bin/kim-api-activate -# If you installed the kim-api using the LAMMPS Make build, you can do the following -# (where the current working directory is assumed to be the LAMMPS src directory) -# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate -# (where you should relplace X.Y.Z with the appropriate kim-api version number). -# -# Or, see https://openkim.org/doc/obtaining-models for alternative options. -# - -variable x index 1 -variable y index 1 -variable z index 1 - -variable xx equal 20*$x -variable xx equal 20*1 -variable yy equal 20*$y -variable yy equal 20*1 -variable zz equal 20*$z -variable zz equal 20*1 - -kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 real -#=== BEGIN kim-init ========================================== -units real -#=== END kim-init ============================================ - -kim_query a0 get_lattice_constant_cubic crystal=["fcc"] species=["Si"] units=["angstrom"] -#=== BEGIN kim-query ========================================= -variable a0 string 4.146581932902336 -#=== END kim-query =========================================== - - -lattice fcc ${a0} -lattice fcc 4.146581932902336 -Lattice spacing in x,y,z = 4.14658 4.14658 4.14658 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -region box block 0 20 0 ${yy} 0 ${zz} -region box block 0 20 0 20 0 ${zz} -region box block 0 20 0 20 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (82.9316 82.9316 82.9316) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 32000 atoms - create_atoms CPU = 0.000946 secs - -kim_interactions Si -#=== BEGIN kim_interactions ================================== -pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005 -pair_coeff * * Si -#=== END kim_interactions ==================================== - - -mass 1 39.95 -velocity all create 200.0 232345 loop geom - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 1 all nve -#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 - -run 100 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 4.07118 - ghost atom cutoff = 4.07118 - binsize = 2.03559, bins = 41 41 41 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair kim, perpetual - attributes: full, newton off, cut 4.07118 - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 1 -Per MPI rank memory allocation (min/avg/max) = 3.489 | 3.489 | 3.489 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 200 -126084.25 0 -107007.66 1528.8768 - 100 94.450495 -116016.03 0 -107007.07 2282.2685 -Loop time of 19.0792 on 4 procs for 100 steps with 32000 atoms - -Performance: 0.453 ns/day, 52.998 hours/ns, 5.241 timesteps/s -99.4% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 18.78 | 18.855 | 18.937 | 1.5 | 98.83 -Neigh | 0.026047 | 0.026274 | 0.0266 | 0.1 | 0.14 -Comm | 0.09039 | 0.17196 | 0.24675 | 15.9 | 0.90 -Output | 3.9e-05 | 4.975e-05 | 6.1e-05 | 0.0 | 0.00 -Modify | 0.015667 | 0.015819 | 0.016008 | 0.1 | 0.08 -Other | | 0.01008 | | | 0.05 - -Nlocal: 8000 ave 8029 max 7968 min -Histogram: 1 1 0 0 0 0 0 0 0 2 -Nghost: 4259 ave 4303 max 4202 min -Histogram: 1 0 0 0 0 0 2 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 112548 ave 113091 max 111995 min -Histogram: 1 0 0 1 0 0 0 1 0 1 - -Total # of neighbors = 450192 -Ave neighs/atom = 14.0685 -Neighbor list builds = 3 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:20 diff --git a/examples/kim/log.7Aug19.in.kim-pm.melt.clang.1 b/examples/kim/log.7Aug19.in.kim-pm.melt.clang.1 deleted file mode 100644 index f5845d7fc4..0000000000 --- a/examples/kim/log.7Aug19.in.kim-pm.melt.clang.1 +++ /dev/null @@ -1,118 +0,0 @@ -LAMMPS (7 Aug 2019) -# 3d Lennard-Jones melt -# -# This example requires that the KIM Portable Model (PM) -# SW_StillingerWeber_1985_Si__MO_405512056662_005 -# is installed. This can be done with the command -# kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005 -# If this command does not work, you may need to setup your PATH to find the utility. -# If you installed the kim-api using the LAMMPS CMake build, you can do the following -# (where the current working directory is assumed to be the LAMMPS build directory) -# source ./kim_build-prefix/bin/kim-api-activate -# If you installed the kim-api using the LAMMPS Make build, you can do the following -# (where the current working directory is assumed to be the LAMMPS src directory) -# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate -# (where you should relplace X.Y.Z with the appropriate kim-api version number). -# -# Or, see https://openkim.org/doc/obtaining-models for alternative options. -# - -variable x index 1 -variable y index 1 -variable z index 1 - -variable xx equal 20*$x -variable xx equal 20*1 -variable yy equal 20*$y -variable yy equal 20*1 -variable zz equal 20*$z -variable zz equal 20*1 - -kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 real -#=== BEGIN kim-init ========================================== -units real -#=== END kim-init ============================================ - - -lattice fcc 4.4300 -Lattice spacing in x,y,z = 4.43 4.43 4.43 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -region box block 0 20 0 ${yy} 0 ${zz} -region box block 0 20 0 20 0 ${zz} -region box block 0 20 0 20 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 32000 atoms - create_atoms CPU = 0.003591 secs - -kim_interactions Si -#=== BEGIN kim_interactions ================================== -pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005 -pair_coeff * * Si -#=== END kim_interactions ==================================== - - -mass 1 39.95 -velocity all create 200.0 232345 loop geom - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 1 all nve -#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 - -run 100 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 4.07118 - ghost atom cutoff = 4.07118 - binsize = 2.03559, bins = 44 44 44 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair kim, perpetual - attributes: full, newton off, cut 4.07118 - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 1 -Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 200 -85249.847 0 -66173.259 -33302.387 - 100 253.43357 -90346.68 0 -66173.441 -14888.698 -Loop time of 74.248 on 1 procs for 100 steps with 32000 atoms - -Performance: 0.116 ns/day, 206.244 hours/ns, 1.347 timesteps/s -98.8% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 74.118 | 74.118 | 74.118 | 0.0 | 99.83 -Neigh | 0.069623 | 0.069623 | 0.069623 | 0.0 | 0.09 -Comm | 0.0137 | 0.0137 | 0.0137 | 0.0 | 0.02 -Output | 7.6e-05 | 7.6e-05 | 7.6e-05 | 0.0 | 0.00 -Modify | 0.031883 | 0.031883 | 0.031883 | 0.0 | 0.04 -Other | | 0.01433 | | | 0.02 - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 7760 ave 7760 max 7760 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 402352 ave 402352 max 402352 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 402352 -Ave neighs/atom = 12.5735 -Neighbor list builds = 4 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:01:14 diff --git a/examples/kim/log.7Aug19.in.kim-pm.melt.clang.4 b/examples/kim/log.7Aug19.in.kim-pm.melt.clang.4 deleted file mode 100644 index 0b4632b999..0000000000 --- a/examples/kim/log.7Aug19.in.kim-pm.melt.clang.4 +++ /dev/null @@ -1,118 +0,0 @@ -LAMMPS (7 Aug 2019) -# 3d Lennard-Jones melt -# -# This example requires that the KIM Portable Model (PM) -# SW_StillingerWeber_1985_Si__MO_405512056662_005 -# is installed. This can be done with the command -# kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005 -# If this command does not work, you may need to setup your PATH to find the utility. -# If you installed the kim-api using the LAMMPS CMake build, you can do the following -# (where the current working directory is assumed to be the LAMMPS build directory) -# source ./kim_build-prefix/bin/kim-api-activate -# If you installed the kim-api using the LAMMPS Make build, you can do the following -# (where the current working directory is assumed to be the LAMMPS src directory) -# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate -# (where you should relplace X.Y.Z with the appropriate kim-api version number). -# -# Or, see https://openkim.org/doc/obtaining-models for alternative options. -# - -variable x index 1 -variable y index 1 -variable z index 1 - -variable xx equal 20*$x -variable xx equal 20*1 -variable yy equal 20*$y -variable yy equal 20*1 -variable zz equal 20*$z -variable zz equal 20*1 - -kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 real -#=== BEGIN kim-init ========================================== -units real -#=== END kim-init ============================================ - - -lattice fcc 4.4300 -Lattice spacing in x,y,z = 4.43 4.43 4.43 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -region box block 0 20 0 ${yy} 0 ${zz} -region box block 0 20 0 20 0 ${zz} -region box block 0 20 0 20 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 32000 atoms - create_atoms CPU = 0.000997 secs - -kim_interactions Si -#=== BEGIN kim_interactions ================================== -pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005 -pair_coeff * * Si -#=== END kim_interactions ==================================== - - -mass 1 39.95 -velocity all create 200.0 232345 loop geom - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 1 all nve -#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 - -run 100 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 4.07118 - ghost atom cutoff = 4.07118 - binsize = 2.03559, bins = 44 44 44 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair kim, perpetual - attributes: full, newton off, cut 4.07118 - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 1 -Per MPI rank memory allocation (min/avg/max) = 3.517 | 3.517 | 3.517 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 200 -85249.847 0 -66173.259 -33302.387 - 100 253.43357 -90346.68 0 -66173.441 -14888.698 -Loop time of 19.0287 on 4 procs for 100 steps with 32000 atoms - -Performance: 0.454 ns/day, 52.857 hours/ns, 5.255 timesteps/s -99.1% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 18.81 | 18.838 | 18.883 | 0.6 | 99.00 -Neigh | 0.018598 | 0.01914 | 0.020732 | 0.7 | 0.10 -Comm | 0.10341 | 0.1475 | 0.17393 | 7.1 | 0.78 -Output | 6e-05 | 6.225e-05 | 6.7e-05 | 0.0 | 0.00 -Modify | 0.014839 | 0.014925 | 0.015047 | 0.1 | 0.08 -Other | | 0.008997 | | | 0.05 - -Nlocal: 8000 ave 8014 max 7988 min -Histogram: 1 1 0 0 0 0 1 0 0 1 -Nghost: 3374.75 ave 3389 max 3361 min -Histogram: 1 0 1 0 0 0 0 1 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 100588 ave 100856 max 100392 min -Histogram: 1 0 1 0 1 0 0 0 0 1 - -Total # of neighbors = 402352 -Ave neighs/atom = 12.5735 -Neighbor list builds = 4 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:19 diff --git a/examples/kim/log.7Aug19.in.kim-sm.melt.clang.1 b/examples/kim/log.7Aug19.in.kim-sm.melt.clang.1 deleted file mode 100644 index 1b77e58a3a..0000000000 --- a/examples/kim/log.7Aug19.in.kim-sm.melt.clang.1 +++ /dev/null @@ -1,71 +0,0 @@ -LAMMPS (7 Aug 2019) -# 3d Lennard-Jones melt -# -# This example requires that the KIM Simulator Model (PM) -# Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 -# is installed. This can be done with the command -# kim-api-collections-management install user Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 -# If this command does not work, you may need to setup your PATH to find the utility. -# If you installed the kim-api using the LAMMPS CMake build, you can do the following -# (where the current working directory is assumed to be the LAMMPS build directory) -# source ./kim_build-prefix/bin/kim-api-activate -# If you installed the kim-api using the LAMMPS Make build, you can do the following -# (where the current working directory is assumed to be the LAMMPS src directory) -# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate -# (where you should relplace X.Y.Z with the appropriate kim-api version number). -# -# See https://openkim.org/doc/obtaining-models for alternative options. -# - -variable x index 1 -variable y index 1 -variable z index 1 - -variable xx equal 20*$x -variable xx equal 20*1 -variable yy equal 20*$y -variable yy equal 20*1 -variable zz equal 20*$z -variable zz equal 20*1 - -kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real -#=== BEGIN kim-init ========================================== -# Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 -# For Simulator : LAMMPS 28 Feb 2019 -# Running on : LAMMPS 7 Aug 2019 -# -units real -atom_style charge -neigh_modify one 4000 -#=== END kim-init ============================================ - - -lattice fcc 4.4300 -Lattice spacing in x,y,z = 4.43 4.43 4.43 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -region box block 0 20 0 ${yy} 0 ${zz} -region box block 0 20 0 20 0 ${zz} -region box block 0 20 0 20 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 32000 atoms - create_atoms CPU = 0.003447 secs - -kim_interactions O -#=== BEGIN kim_interactions ================================== -pair_style reax/c /var/tmp/kim-simulator-model-parameter-file-directory-6Acs1QDbXgBx/lmp_control safezone 2.0 mincap 100 -ERROR: Unrecognized pair style 'reax/c' is part of the USER-REAXC package which is not enabled in this LAMMPS binary. (../force.cpp:262) -Last command: pair_style reax/c /var/tmp/kim-simulator-model-parameter-file-directory-6Acs1QDbXgBx/lmp_control safezone 2.0 mincap 100 --------------------------------------------------------------------------- -Primary job terminated normally, but 1 process returned -a non-zero exit code. Per user-direction, the job has been aborted. --------------------------------------------------------------------------- --------------------------------------------------------------------------- -mpirun detected that one or more processes exited with non-zero status, thus causing -the job to be terminated. The first process to do so was: - - Process name: [[33054,1],0] - Exit code: 1 --------------------------------------------------------------------------- diff --git a/examples/kim/log.7Aug19.in.kim-sm.melt.clang.4 b/examples/kim/log.7Aug19.in.kim-sm.melt.clang.4 deleted file mode 100644 index 72b62beffb..0000000000 --- a/examples/kim/log.7Aug19.in.kim-sm.melt.clang.4 +++ /dev/null @@ -1,60 +0,0 @@ -LAMMPS (7 Aug 2019) -# 3d Lennard-Jones melt -# -# This example requires that the KIM Simulator Model (PM) -# Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 -# is installed. This can be done with the command -# kim-api-collections-management install user Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 -# If this command does not work, you may need to setup your PATH to find the utility. -# If you installed the kim-api using the LAMMPS CMake build, you can do the following -# (where the current working directory is assumed to be the LAMMPS build directory) -# source ./kim_build-prefix/bin/kim-api-activate -# If you installed the kim-api using the LAMMPS Make build, you can do the following -# (where the current working directory is assumed to be the LAMMPS src directory) -# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate -# (where you should relplace X.Y.Z with the appropriate kim-api version number). -# -# See https://openkim.org/doc/obtaining-models for alternative options. -# - -variable x index 1 -variable y index 1 -variable z index 1 - -variable xx equal 20*$x -variable xx equal 20*1 -variable yy equal 20*$y -variable yy equal 20*1 -variable zz equal 20*$z -variable zz equal 20*1 - -kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real -#=== BEGIN kim-init ========================================== -# Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 -# For Simulator : LAMMPS 28 Feb 2019 -# Running on : LAMMPS 7 Aug 2019 -# -units real -atom_style charge -neigh_modify one 4000 -#=== END kim-init ============================================ - - -lattice fcc 4.4300 -Lattice spacing in x,y,z = 4.43 4.43 4.43 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -region box block 0 20 0 ${yy} 0 ${zz} -region box block 0 20 0 20 0 ${zz} -region box block 0 20 0 20 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 32000 atoms - create_atoms CPU = 0.001307 secs - -kim_interactions O -#=== BEGIN kim_interactions ================================== -pair_style reax/c /var/tmp/kim-simulator-model-parameter-file-directory-6tmKtZEXzhgv/lmp_control safezone 2.0 mincap 100 -ERROR: Unrecognized pair style 'reax/c' is part of the USER-REAXC package which is not enabled in this LAMMPS binary. (../force.cpp:262) -Last command: pair_style reax/c /var/tmp/kim-simulator-model-parameter-file-directory-6tmKtZEXzhgv/lmp_control safezone 2.0 mincap 100 diff --git a/examples/kim/log.7Aug19.in.lammps.melt.clang.1 b/examples/kim/log.7Aug19.in.lammps.melt.clang.1 deleted file mode 100644 index f697504777..0000000000 --- a/examples/kim/log.7Aug19.in.lammps.melt.clang.1 +++ /dev/null @@ -1,92 +0,0 @@ -LAMMPS (7 Aug 2019) -# 3d Lennard-Jones melt - -variable x index 1 -variable y index 1 -variable z index 1 - -variable xx equal 20*$x -variable xx equal 20*1 -variable yy equal 20*$y -variable yy equal 20*1 -variable zz equal 20*$z -variable zz equal 20*1 - -units real - -lattice fcc 4.4300 -Lattice spacing in x,y,z = 4.43 4.43 4.43 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -region box block 0 20 0 ${yy} 0 ${zz} -region box block 0 20 0 20 0 ${zz} -region box block 0 20 0 20 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 32000 atoms - create_atoms CPU = 0.003037 secs - -pair_style lj/cut 8.1500 -pair_coeff 1 1 0.0104 3.4000 - -#pair_style kim LennardJones_Ar -#pair_coeff * * Ar - -mass 1 39.95 -velocity all create 200.0 232345 loop geom - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 1 all nve -#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 - -run 100 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 8.45 - ghost atom cutoff = 8.45 - binsize = 4.225, bins = 21 21 21 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 1 -Per MPI rank memory allocation (min/avg/max) = 19.23 | 19.23 | 19.23 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 200 6290.8194 0 25367.408 6750.7421 - 100 98.747096 15900.676 0 25319.465 10184.453 -Loop time of 2.43768 on 1 procs for 100 steps with 32000 atoms - -Performance: 3.544 ns/day, 6.771 hours/ns, 41.023 timesteps/s -97.8% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 2.1895 | 2.1895 | 2.1895 | 0.0 | 89.82 -Neigh | 0.17546 | 0.17546 | 0.17546 | 0.0 | 7.20 -Comm | 0.021001 | 0.021001 | 0.021001 | 0.0 | 0.86 -Output | 7.9e-05 | 7.9e-05 | 7.9e-05 | 0.0 | 0.00 -Modify | 0.034253 | 0.034253 | 0.034253 | 0.0 | 1.41 -Other | | 0.01735 | | | 0.71 - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 19911 ave 19911 max 19911 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1.96027e+06 ave 1.96027e+06 max 1.96027e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1960266 -Ave neighs/atom = 61.2583 -Neighbor list builds = 3 -Dangerous builds = 0 -Total wall time: 0:00:02 diff --git a/examples/kim/log.7Aug19.in.lammps.melt.clang.4 b/examples/kim/log.7Aug19.in.lammps.melt.clang.4 deleted file mode 100644 index 2d25348b06..0000000000 --- a/examples/kim/log.7Aug19.in.lammps.melt.clang.4 +++ /dev/null @@ -1,92 +0,0 @@ -LAMMPS (7 Aug 2019) -# 3d Lennard-Jones melt - -variable x index 1 -variable y index 1 -variable z index 1 - -variable xx equal 20*$x -variable xx equal 20*1 -variable yy equal 20*$y -variable yy equal 20*1 -variable zz equal 20*$z -variable zz equal 20*1 - -units real - -lattice fcc 4.4300 -Lattice spacing in x,y,z = 4.43 4.43 4.43 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -region box block 0 20 0 ${yy} 0 ${zz} -region box block 0 20 0 20 0 ${zz} -region box block 0 20 0 20 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 32000 atoms - create_atoms CPU = 0.001194 secs - -pair_style lj/cut 8.1500 -pair_coeff 1 1 0.0104 3.4000 - -#pair_style kim LennardJones_Ar -#pair_coeff * * Ar - -mass 1 39.95 -velocity all create 200.0 232345 loop geom - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 1 all nve -#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 - -run 100 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 8.45 - ghost atom cutoff = 8.45 - binsize = 4.225, bins = 21 21 21 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 1 -Per MPI rank memory allocation (min/avg/max) = 7.633 | 7.633 | 7.633 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 200 6290.8194 0 25367.408 6750.7421 - 100 98.747096 15900.676 0 25319.465 10184.453 -Loop time of 0.726239 on 4 procs for 100 steps with 32000 atoms - -Performance: 11.897 ns/day, 2.017 hours/ns, 137.696 timesteps/s -98.7% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.57617 | 0.5835 | 0.59084 | 0.9 | 80.34 -Neigh | 0.046682 | 0.047783 | 0.048641 | 0.3 | 6.58 -Comm | 0.065469 | 0.071509 | 0.07899 | 2.3 | 9.85 -Output | 3.9e-05 | 4.6e-05 | 6.1e-05 | 0.0 | 0.01 -Modify | 0.013205 | 0.01363 | 0.014044 | 0.3 | 1.88 -Other | | 0.009775 | | | 1.35 - -Nlocal: 8000 ave 8012 max 7989 min -Histogram: 1 0 0 0 2 0 0 0 0 1 -Nghost: 9131 ave 9142 max 9119 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Neighs: 490066 ave 491443 max 489273 min -Histogram: 2 0 0 0 1 0 0 0 0 1 - -Total # of neighbors = 1960266 -Ave neighs/atom = 61.2583 -Neighbor list builds = 3 -Dangerous builds = 0 -Total wall time: 0:00:00 From 7c102a6096671026a775574d0dcf5bc1e9a357d3 Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Fri, 12 Feb 2021 06:02:21 -0600 Subject: [PATCH 061/731] Extend the 'kim query' command Extend the 'kim query' command to get all available models meeting certain requirements. To query for KIM models the query function is `get_available_models`. Now, the 'kim query' works with the `model` argument and can also be used with no 'kim init' call requirement. --- src/KIM/kim_query.cpp | 233 +++++++++++++++++++++++++----------------- 1 file changed, 137 insertions(+), 96 deletions(-) diff --git a/src/KIM/kim_query.cpp b/src/KIM/kim_query.cpp index ef4b7572d3..db2bd47f94 100644 --- a/src/KIM/kim_query.cpp +++ b/src/KIM/kim_query.cpp @@ -81,125 +81,161 @@ using namespace LAMMPS_NS; #if defined(LMP_KIM_CURL) +namespace { +static constexpr int kBufSize{10240}; struct WriteBuf { char *dataptr; size_t sizeleft; }; -static char *do_query(char *, char *, int, char **, int, MPI_Comm); -static size_t write_callback(void *, size_t, size_t, void *); +static char *do_query(const std::string &, const std::string &, + int, char **, int, MPI_Comm); +static size_t write_callback(void *, size_t, size_t, void *); +} // namespace #endif /* ---------------------------------------------------------------------- */ void KimQuery::command(int narg, char **arg) { - if (narg < 2) error->all(FLERR,"Illegal 'kim query' command"); + if (narg < 2) error->all(FLERR, "Illegal 'kim query' command"); - // check if we had a kim init command by finding fix STORE/KIM - // retrieve model name. - char *model_name; - - const int ifix = modify->find_fix("KIM_MODEL_STORE"); - if (ifix >= 0) { - FixStoreKIM *fix_store = (FixStoreKIM *) modify->fix[ifix]; - model_name = (char *)fix_store->getptr("model_name"); - } else error->all(FLERR,"Must use 'kim init' before 'kim query'"); - - char *varname = arg[0]; - - bool split = false; - if (strcmp("split",arg[1]) == 0) { - if (narg == 2) error->all(FLERR,"Illegal 'kim query' command.\nThe keyword " - "'split' must be followed by the name of " - "the query function"); - if (strcmp("list",arg[2]) == 0) - error->all(FLERR,"Illegal 'kim query' command.\nThe 'list' keyword " - "can not be used after 'split'"); - split = true; - arg++; - narg--; - } + std::string var_name{arg[0]}; + // format_arg = list, split, or index (optional): + std::string format_arg{arg[1]}; + if (format_arg == "split" || format_arg == "list" || format_arg == "index") { + if (narg == 2) { + auto msg = fmt::format("Illegal 'kim query' command.\nThe keyword '{}' " + "must be followed by the name of the query function", format_arg); + error->all(FLERR, msg); + } + ++arg; + --narg; // The “list” is the default setting - // the result is returned as a space-separated list of values in variable - if (strcmp("list",arg[1]) == 0) { - if (narg == 2) error->all(FLERR,"Illegal 'kim query' command.\nThe 'list' " - "keyword must be followed by ('split' " - "and) the name of the query function"); - arg++; - narg--; + // the result is returned as a space-separated list of values in a variable + } else format_arg = "list"; + + std::string query_function{arg[1]}; + if (query_function == "split" || query_function == "list" || + query_function == "index") { + auto msg = fmt::format("Illegal 'kim query' command.\nThe '{}' keyword " + "can not be used after '{}'", query_function, format_arg); + error->all(FLERR, msg); } - char *function = arg[1]; - for (int i = 2; i < narg; ++i) { - if (strncmp("model=",arg[i],6) == 0) - error->all(FLERR,"Illegal 'model' key in 'kim query' command"); + std::string model_name; - if (!strchr(arg[i], '=') || !strchr(arg[i], '[') || !strchr(arg[i], ']')) - error->all(FLERR,fmt::format("Illegal query format.\nInput argument of " - "`{}` to 'kim query' is wrong. The query " - "format is the keyword=[value], where value " - "is always an array of one or more " - "comma-separated items", arg[i])); + // check the query_args format (a series of keyword=value pairs) + for (int i = 2; i < narg; ++i) { + if (!strchr(arg[i], '=') || !strchr(arg[i], '[') || !strchr(arg[i], ']')) { + auto msg = fmt::format("Illegal query format.\nInput argument " + "of `{}` to 'kim query' is wrong. The query format is the " + "keyword=[value], where value is always an array of one or " + "more comma-separated items", arg[i]); + error->all(FLERR, msg); + } + } + + if (query_function != "get_available_models") { + for (int i = 2; i < narg; ++i) { + // check if the model is specified as an argument + if (strncmp("model=", arg[i], 6) == 0) { + ValueTokenizer values(arg[i], "=[]"); + std::string key = values.next_string(); + model_name = values.next_string(); + break; + } + } + // if the model name is not provided by the user + if (model_name.empty()) { + // check if we had a kim init command by finding fix STORE/KIM + const int ifix = modify->find_fix("KIM_MODEL_STORE"); + if (ifix >= 0) { + FixStoreKIM *fix_store = (FixStoreKIM *) modify->fix[ifix]; + char *model_name_c = (char *) fix_store->getptr("model_name"); + model_name = fmt::format("{}", model_name_c); + } else { + auto msg = fmt::format("Illegal query format.\nMust use 'kim init' " + "before 'kim query' or must provide the model name after query " + "function with the format of 'model=[model_name]'"); + error->all(FLERR, msg); + } + } } #if defined(LMP_KIM_CURL) - - char *value = do_query(function, model_name, narg-2, arg+2, comm->me, world); + char *value = do_query(query_function, model_name, + narg - 2, arg + 2, comm->me, world); // check for valid result - // on error the content of "value" is a '\0' byte - // as the first element, and then the error message - // that was returned by the web server + // on error the content of "value" is a '\0' byte as the first element, + // and then the error message that was returned by the web server if (strlen(value) == 0) { - error->all(FLERR,fmt::format("OpenKIM query failed: {}", value+1)); - } else if (strcmp(value,"EMPTY") == 0) { - error->all(FLERR,fmt::format("OpenKIM query returned no results")); + auto msg = fmt::format("OpenKIM query failed: {}", value + 1); + delete [] value; + error->all(FLERR, msg); + } else if (strcmp(value, "EMPTY") == 0) { + delete [] value; + error->all(FLERR, fmt::format("OpenKIM query returned no results")); } - input->write_echo("#=== BEGIN kim query ==================================" + input->write_echo("#=== BEGIN kim-query ==================================" "=======\n"); ValueTokenizer values(value, ","); - if (split) { + if (format_arg == "split") { int counter = 1; while (values.has_next()) { auto svalue = values.next_string(); - auto setcmd = fmt::format("{}_{} string {}", varname, counter++, svalue); + auto setcmd = fmt::format("{}_{} string {}", var_name, counter++, svalue); input->variable->set(setcmd); input->write_echo(fmt::format("variable {}\n", setcmd)); } } else { - auto svalue = values.next_string(); - std::string setcmd = fmt::format("{} string \"{}", varname, svalue); - while (values.has_next()) { - svalue = values.next_string(); - setcmd += fmt::format(" {}", svalue); + std::string setcmd; + auto svalue = utils::trim(values.next_string()); + if (format_arg == "list") { + setcmd = fmt::format("{} string \"", var_name); + setcmd += (svalue.front() == '"' && svalue.back() == '"') + ? fmt::format("{}", svalue.substr(1, svalue.size() - 2)) + : fmt::format("{}", svalue); + while (values.has_next()) { + svalue = utils::trim(values.next_string()); + setcmd += (svalue.front() == '"' && svalue.back() == '"') + ? fmt::format(" {}", svalue.substr(1, svalue.size() - 2)) + : fmt::format(" {}", svalue); + } + setcmd += "\""; + } else { + // format_arg == "index" + setcmd = fmt::format("{} index {}", var_name, svalue); + while (values.has_next()) { + svalue = values.next_string(); + setcmd += fmt::format(" {}", svalue); + } } - setcmd += "\""; input->variable->set(setcmd); input->write_echo(fmt::format("variable {}\n", setcmd)); } - input->write_echo("#=== END kim query ====================================" + input->write_echo("#=== END kim-query ====================================" "=======\n\n"); - delete[] value; + delete [] value; #else - error->all(FLERR,"Cannot use 'kim query' command when KIM package " - "is compiled without support for libcurl"); + error->all(FLERR, "Cannot use 'kim query' command when KIM package " + "is compiled without support for libcurl"); #endif } #if defined(LMP_KIM_CURL) - +namespace { // copy data to the user provided data structure, optionally in increments - size_t write_callback(void *data, size_t size, size_t nmemb, void *userp) { - struct WriteBuf *buf = (struct WriteBuf *)userp; + WriteBuf *buf = (WriteBuf *) userp; // copy chunks into the buffer for as long as there is space left if (buf->sizeleft) { @@ -211,25 +247,23 @@ size_t write_callback(void *data, size_t size, size_t nmemb, void *userp) buf->dataptr += copy_this_much; buf->sizeleft -= copy_this_much; - return copy_this_much; } return 0; // done } -char *do_query(char *qfunction, char * model_name, int narg, char **arg, - int rank, MPI_Comm comm) +char *do_query(const std::string &qfunction, const std::string &mname, + int narg, char **arg, int rank, MPI_Comm comm) { - char value[512]; + char value[kBufSize]; // run the web query from rank 0 only - if (rank == 0) { // set up and clear receive buffer - struct WriteBuf buf; + WriteBuf buf; buf.dataptr = value; - buf.sizeleft = 511; - memset(value,0,512); + buf.sizeleft = kBufSize - 1; + memset(value, 0, kBufSize); // create curl web query instance curl_global_init(CURL_GLOBAL_DEFAULT); @@ -237,17 +271,21 @@ char *do_query(char *qfunction, char * model_name, int narg, char **arg, if (handle) { auto url = fmt::format("https://query.openkim.org/api/{}", qfunction); - auto query = fmt::format("model=[\"{}\"]", model_name); + auto query = mname.empty() + ? fmt::format("") + : (mname.front() == '"' && mname.back() == '"') + ? fmt::format("model=[{}]", mname) + : fmt::format("model=[\"{}\"]", mname); for (int i = 0; i < narg; ++i) { ValueTokenizer values(arg[i], "=[]"); std::string key = values.next_string(); + if (key == "model") continue; std::string val = values.next_string(); std::string::size_type n = val.find(","); if (n == std::string::npos) { if (utils::is_integer(val) || utils::is_double(val) || - (val.front() == '"' && - val.back() == '"')) { + (val.front() == '"' && val.back() == '"')) { query += fmt::format("&{}", arg[i]); } else { query += fmt::format("&{}=[\"{}\"]", key, val); @@ -258,8 +296,7 @@ char *do_query(char *qfunction, char * model_name, int narg, char **arg, std::string sval = val.substr(0, n); if (utils::is_integer(sval) || utils::is_double(sval) || - (val.front() == '"' && - val.back() == '"')) { + (val.front() == '"' && val.back() == '"')) { query += fmt::format("{},", sval); } else { query += fmt::format("\"{}\",", sval); @@ -267,8 +304,11 @@ char *do_query(char *qfunction, char * model_name, int narg, char **arg, val = val.substr(n + 1); n = val.find(","); } - if (val.size()) query += fmt::format("\"{}\"]", val); - else query[query.size() - 1]=']'; + if (val.size()) { + query += (val.front() == '"' && val.back() == '"') + ? fmt::format("{}]", val) + : fmt::format("\"{}\"]", val); + } else query.back() = ']'; } } @@ -294,28 +334,28 @@ char *do_query(char *qfunction, char * model_name, int narg, char **arg, } } - std::string user_agent = fmt::format("kim query--LAMMPS/{} ({})", - LAMMPS_VERSION, Info::get_os_info()); + auto user_agent = fmt::format("kim query--LAMMPS/{} ({})", + LAMMPS_VERSION, Info::get_os_info()); curl_easy_setopt(handle, CURLOPT_USERAGENT, user_agent.c_str()); curl_easy_setopt(handle, CURLOPT_URL, url.c_str()); curl_easy_setopt(handle, CURLOPT_FOLLOWLOCATION, 1L); curl_easy_setopt(handle, CURLOPT_POSTFIELDS, query.c_str()); curl_easy_setopt(handle, CURLOPT_WRITEFUNCTION, write_callback); - curl_easy_setopt(handle, CURLOPT_WRITEDATA,&buf); + curl_easy_setopt(handle, CURLOPT_WRITEDATA, &buf); // perform OpenKIM query and check for errors CURLcode res = curl_easy_perform(handle); if (res != CURLE_OK) { // on error we return an "empty" string but add error message after it value[0] = '\0'; - strcpy(value+1,curl_easy_strerror(res)); + strcpy(value + 1, curl_easy_strerror(res)); } curl_easy_cleanup(handle); } curl_global_cleanup(); } - MPI_Bcast(value, 512, MPI_CHAR, 0, comm); + MPI_Bcast(value, kBufSize, MPI_CHAR, 0, comm); // we must make a proper copy of the query, as the stack allocation // for "value" will go out of scope. a valid query has a '[' as @@ -330,27 +370,28 @@ char *do_query(char *qfunction, char * model_name, int narg, char **arg, if (value[len] == ']') { value[len] = '\0'; retval = new char[len]; - if (strcmp(value+1, "") == 0) strcpy(retval,"EMPTY"); - else strcpy(retval,value+1); + if (strcmp(value + 1, "") == 0) strcpy(retval, "EMPTY"); + else strcpy(retval, value + 1); } else { - retval = new char[len+2]; + retval = new char[len + 2]; retval[0] = '\0'; - strcpy(retval+1,value); + strcpy(retval + 1, value); } // an error message starts with a '\0' character } else if (value[0] == '\0') { - int len = strlen(value+1)+2; + int len = strlen(value + 1) + 2; retval = new char[len]; retval[0] = '\0'; - strcpy(retval+1,value+1); + strcpy(retval + 1, value + 1); // unknown response type. we should not get here. } else { // we return an "empty" string but add error message after it - int len = strlen(value)+2; + int len = strlen(value) + 2; retval = new char[len]; retval[0] = '\0'; - strcpy(retval+1,value); + strcpy(retval + 1, value); } return retval; } +} // namespace #endif From 90e748aa5cf7fda58c57036a5cbfde1f53a93c78 Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Fri, 12 Feb 2021 06:03:45 -0600 Subject: [PATCH 062/731] Update the 'kim query' unittest Update the unittest with the latest extension. Replace the discontinued model of `EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000` and replace it with the identical version, `EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000` --- unittest/commands/test_kim_commands.cpp | 166 ++++++++++++++++++------ 1 file changed, 127 insertions(+), 39 deletions(-) diff --git a/unittest/commands/test_kim_commands.cpp b/unittest/commands/test_kim_commands.cpp index 5ea458de59..9d02cdb74c 100644 --- a/unittest/commands/test_kim_commands.cpp +++ b/unittest/commands/test_kim_commands.cpp @@ -38,7 +38,6 @@ const bool have_openmpi = false; using LAMMPS_NS::utils::split_words; namespace LAMMPS_NS { -using ::testing::ExitedWithCode; using ::testing::MatchesRegex; using ::testing::StrEq; @@ -401,26 +400,33 @@ TEST_F(KimCommandsTest, kim_query) TEST_FAILURE(".*ERROR: Illegal 'kim query' command.*", lmp->input->one("kim query");); - TEST_FAILURE(".*ERROR: Must use 'kim init' before 'kim query'.*", - lmp->input->one("kim query a0 get_lattice_constant_cubic");); - - if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("clear"); - lmp->input->one("kim init LennardJones612_UniversalShifted__MO_959249795837_003 real"); - if (!verbose) ::testing::internal::GetCapturedStdout(); - TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe keyword 'split' " "must be followed by the name of the query function.*", lmp->input->one("kim query a0 split");); + TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe keyword 'list' " + "must be followed by the name of the query function.*", + lmp->input->one("kim query a0 list");); + TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe keyword 'index' " + "must be followed by the name of the query function.*", + lmp->input->one("kim query a0 index");); TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe 'list' keyword " "can not be used after 'split'.*", lmp->input->one("kim query a0 split list");); + TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe 'index' keyword " + "can not be used after 'split'.*", + lmp->input->one("kim query a0 split index");); + TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe 'split' keyword " + "can not be used after 'list'.*", + lmp->input->one("kim query a0 list split");); + TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe 'index' keyword " + "can not be used after 'list'.*", + lmp->input->one("kim query a0 list index");); TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe 'list' keyword " - "must be followed by \\('split' and\\) the name of the query " - "function.*", lmp->input->one("kim query a0 list");); - TEST_FAILURE(".*ERROR: Illegal 'model' key in 'kim query' command.*", - lmp->input->one("kim query a0 get_lattice_constant_cubic " - "model=[MO_959249795837_003]");); + "can not be used after 'index'.*", + lmp->input->one("kim query a0 index list");); + TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe 'split' keyword " + "can not be used after 'index'.*", + lmp->input->one("kim query a0 index split");); TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `crystal` " "to 'kim query' is wrong. The query format is the " "keyword=\\[value\\], where value is always an array of one " @@ -428,9 +434,9 @@ TEST_F(KimCommandsTest, kim_query) lmp->input->one("kim query a0 get_lattice_constant_cubic " "crystal");); TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `" - "crystal=fcc` to 'kim query' is wrong. The query format is " - "the keyword=\\[value\\], where value is always an array of " - "one or more comma-separated items.*", + "crystal=fcc` to 'kim query' is wrong. The query format is the " + "keyword=\\[value\\], where value is always an array of one " + "or more comma-separated items.*", lmp->input->one("kim query a0 get_lattice_constant_cubic " "crystal=fcc");); TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `" @@ -448,46 +454,111 @@ TEST_F(KimCommandsTest, kim_query) std::string squery("kim query a0 get_lattice_constant_cubic "); squery += "crystal=[\"fcc\"] species=\"Al\",\"Ni\" units=[\"angstrom\"]"; - TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `species=" + TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `species=" "\"Al\",\"Ni\"` to 'kim query' is wrong. The query format is " "the keyword=\\[value\\], where value is always an array of " "one or more comma-separated items.*", lmp->input->one(squery);); squery = "kim query a0 get_lattice_constant_cubic "; - squery += "crystal=[\"fcc\"] species=\"Al\",\"Ni\", units=[\"angstrom\"]"; - TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `species=" - "\"Al\",\"Ni\",` to 'kim query' is wrong. The query format is " + squery += "crystal=[fcc] species=Al,Ni units=[angstrom]"; + TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `species=" + "Al,Ni` to 'kim query' is wrong. The query format is " "the keyword=\\[value\\], where value is always an array of " "one or more comma-separated items.*", lmp->input->one(squery);); - squery = "kim query a0 get_lattice_constant_cubic crystal=[fcc] " - "species=[Al]"; - TEST_FAILURE(".*ERROR: OpenKIM query failed:.*", lmp->input->one(squery);); + squery = "kim query a0 get_lattice_constant_cubic "; + squery += "crystal=[fcc] species=Al,Ni, units=[angstrom]"; + TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `species=" + "Al,Ni,` to 'kim query' is wrong. The query format is " + "the keyword=\\[value\\], where value is always an array of " + "one or more comma-separated items.*", + lmp->input->one(squery);); + + squery = "kim query a0 get_lattice_constant_cubic crystal=[\"fcc\"] " + "species=[\"Al\"]"; + TEST_FAILURE(".*ERROR: Illegal query format.\nMust use 'kim init' before " + "'kim query' or must provide the model name after query " + "function with the format of 'model=\\[model_name\\]'.*", + lmp->input->one(squery);); squery = "kim query a0 get_lattice_constant_cubic crystal=[fcc] " - "units=[\"angstrom\"]"; - TEST_FAILURE(".*ERROR: OpenKIM query failed:.*", lmp->input->one(squery);); + "species=[Al]"; + TEST_FAILURE(".*ERROR: Illegal query format.\nMust use 'kim init' before " + "'kim query' or must provide the model name after query " + "function with the format of 'model=\\[model_name\\]'.*", + lmp->input->one(squery);); + + squery = "kim query a0 get_lattice_constant_cubic crystal=[\"fcc\"] " + "species=[Al]"; + TEST_FAILURE(".*ERROR: Illegal query format.\nMust use 'kim init' before " + "'kim query' or must provide the model name after query " + "function with the format of 'model=\\[model_name\\]'.*", + lmp->input->one(squery);); #if defined(KIM_EXTRA_UNITTESTS) if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("clear"); - lmp->input->one("kim init EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 metal"); - squery = "kim query latconst split get_lattice_constant_hexagonal "; - squery += "crystal=[\"hcp\"] species=[\"Zr\"] units=[\"angstrom\"]"; + squery = "kim query latconst_1 get_lattice_constant_cubic "; + squery += "crystal=[fcc] species=[Al] units=[angstrom] "; + squery += "model=[EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005]"; lmp->input->one(squery); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst_1")) == - std::string("3.234055244384789"))); - ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst_2")) == - std::string("5.167650199630013"))); + "4.032082033157349")); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("clear"); - lmp->input->one("kim init EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 metal"); + lmp->input->one("kim init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal"); + + squery = "kim query latconst_1 get_lattice_constant_cubic "; + squery += "crystal=[fcc] species=[Al] units=[angstrom]"; + lmp->input->one(squery); + + squery = "kim query latconst_2 get_lattice_constant_cubic "; + squery += "crystal=[fcc] species=[Al] units=[angstrom] "; + squery += "model=[LennardJones612_UniversalShifted__MO_959249795837_003]"; + lmp->input->one(squery); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst_1")) == + "4.032082033157349")); + ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst_2")) == + "3.328125931322575")); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("clear"); + lmp->input->one("kim init EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000 metal"); + + squery = "kim query latconst split get_lattice_constant_hexagonal "; + squery += "crystal=[hcp] species=[Zr] units=[angstrom]"; + lmp->input->one(squery); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst_1")) == + "3.234055244384789")); + ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst_2")) == + "5.167650199630013")); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("clear"); + + squery = "kim query latconst index get_lattice_constant_hexagonal "; + squery += "crystal=[hcp] species=[Zr] units=[angstrom] "; + squery += "model=[EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000]"; + lmp->input->one(squery); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst")) == + "3.234055244384789")); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("variable latconst delete"); + lmp->input->one("clear"); + lmp->input->one("kim init EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000 metal"); squery = "kim query latconst list get_lattice_constant_hexagonal "; squery += "crystal=[hcp] species=[Zr] units=[angstrom]"; @@ -495,11 +566,7 @@ TEST_F(KimCommandsTest, kim_query) if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst")) == - std::string("3.234055244384789 5.167650199630013"))); - - squery = "kim query latconst list get_lattice_constant_hexagonal "; - squery += "crystal=[bcc] species=[Zr] units=[angstrom]"; - TEST_FAILURE(".*ERROR: OpenKIM query failed:.*", lmp->input->one(squery);); + "3.234055244384789 5.167650199630013")); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("clear"); @@ -512,7 +579,28 @@ TEST_F(KimCommandsTest, kim_query) if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_TRUE((std::string(lmp->input->variable->retrieve("alpha")) == - std::string("1.654960564704273e-05"))); + "1.654960564704273e-05")); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("clear"); + + squery = "kim query model_list list get_available_models "; + squery += "species=[Al]"; + lmp->input->one(squery); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + std::string model_list = lmp->input->variable->retrieve("model_list"); + auto n = model_list.find("EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005"); + ASSERT_TRUE(n != std::string::npos); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("clear"); + + squery = "kim query model_name index get_available_models "; + squery += "species=[Al]"; + lmp->input->one(squery); + lmp->input->one("variable model_name delete"); + if (!verbose) ::testing::internal::GetCapturedStdout(); #endif } } // namespace LAMMPS_NS From 8f55701da85bc28794412390a65eb3a06df72d28 Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Fri, 12 Feb 2021 06:05:41 -0600 Subject: [PATCH 063/731] adding 'kim query' command examples --- examples/kim/in.kim-query | 76 +++++++++++++++++++++++++++++++++++++++ 1 file changed, 76 insertions(+) create mode 100644 examples/kim/in.kim-query diff --git a/examples/kim/in.kim-query b/examples/kim/in.kim-query new file mode 100644 index 0000000000..a0d1379372 --- /dev/null +++ b/examples/kim/in.kim-query @@ -0,0 +1,76 @@ +# kim query example +# +# Requirement: +# +# This example requires LAMMPS is built with KIM package. A requirement for +# the KIM package, is the KIM API library that must be downloaded from the +# OpenKIM website and installed before LAMMPS is compiled. The 'kim query' +# command requires the libcurl library to be installed. See the +# `https://lammps.sandia.gov/doc/Build_extras.html#kim` doc page for further +# details +# +# This example requires that the KIM Models +# `EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005` +# and +# `EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000` +# are installed. +# +# This can be done with the commands +# `kim-api-collections-management install user `EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005` +# `kim-api-collections-management install user `EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000` +# +# If these commands do not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# Or, see https://openkim.org/doc/obtaining-models for alternative options. +# + +# ----------------------------------------------- +# Get an equilibrium fcc crystal lattice constant +# ----------------------------------------------- +kim init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal +kim query latconst_1 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] +print "FCC lattice constant (EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005) = ${latconst_1}" +# Get the lattice contant from a different model +kim query latconst_2 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005] +print "FCC lattice constant (EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005) = ${latconst_2}" +clear + + +# ----------------------------------------------- +# Get an equilibrium fcc crystal lattice constant +# ----------------------------------------------- +kim query latconst_1 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005] +kim query latconst_2 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005] +print "FCC lattice constant (EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005) = ${latconst_1}" +print "FCC lattice constant (EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005) = ${latconst_2}" +clear + + +# ----------------------------------------------- +# Get an equilibrium hcp crystal lattice constant +# ----------------------------------------------- +kim init EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000 metal +kim query latconst split get_lattice_constant_hexagonal crystal=["hcp"] species=["Zr"] units=["angstrom"] +print "HCP lattice constants = ${latconst_1}, ${latconst_2}" +clear + + +# ----------------------------------------------- +# Query for KIM models from openkim.org +# Get all the EAM models that support Al +# ----------------------------------------------- +kim query model index get_available_models species=[Al] potential_type=[eam] +label model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +print "FCC lattice constant (${model}) = ${latconst}" +next model +jump SELF model_loop +clear + From 6bbda594b1a111c7ba1f5b6059985ff0cd3251be Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Pedro=20Antonio=20Santos=20Fl=C3=B3rez?= Date: Fri, 12 Feb 2021 12:18:44 -0300 Subject: [PATCH 064/731] Update mliap_model_nn.cpp --- src/MLIAP/mliap_model_nn.cpp | 1 - 1 file changed, 1 deletion(-) diff --git a/src/MLIAP/mliap_model_nn.cpp b/src/MLIAP/mliap_model_nn.cpp index d8671c8ab2..a49a6d1665 100644 --- a/src/MLIAP/mliap_model_nn.cpp +++ b/src/MLIAP/mliap_model_nn.cpp @@ -52,7 +52,6 @@ void MLIAPModelNN::compute_gradients(MLIAPData* data) data->energy = 0.0; for (int ii = 0; ii < data->natoms; ii++) { - const int i = data->iatoms[ii]; const int ielem = data->ielems[ii]; const int nl = data->nlayers; From 2aa326c8273c144d0bb0f8aaee27ac432db3dc7d Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Fri, 12 Feb 2021 10:56:48 -0500 Subject: [PATCH 065/731] bond/react: same-type initiators fix previously, if/when a reaction happens could depend on the order of listed initiator atoms, if they have the same type, in some cases --- src/USER-REACTION/fix_bond_react.cpp | 17 +++++++++++------ src/USER-REACTION/fix_bond_react.h | 0 2 files changed, 11 insertions(+), 6 deletions(-) mode change 100644 => 100755 src/USER-REACTION/fix_bond_react.cpp mode change 100644 => 100755 src/USER-REACTION/fix_bond_react.h diff --git a/src/USER-REACTION/fix_bond_react.cpp b/src/USER-REACTION/fix_bond_react.cpp old mode 100644 new mode 100755 index 3098a1bd67..c4ffbea4fc --- a/src/USER-REACTION/fix_bond_react.cpp +++ b/src/USER-REACTION/fix_bond_react.cpp @@ -1031,23 +1031,28 @@ void FixBondReact::post_integrate() if (finalpartner[i] == 0) continue; j = atom->map(finalpartner[i]); - // if (j < 0 || tag[i] < tag[j]) { - if (tag[i] < tag[j]) { //atom->map(std::min(tag[i],tag[j])) <= nlocal && - if (nattempt[rxnID] == maxattempt) { + if (tag[i] < tag[j]) { + if (nattempt[rxnID] > maxattempt-2) { maxattempt += DELTA; - // third column of 'attempt': bond/react integer ID + // third dim of 'attempt': bond/react integer ID memory->grow(attempt,maxattempt,2,nreacts,"bond/react:attempt"); } // to ensure types remain in same order - // unnecessary now taken from reaction map file if (iatomtype[rxnID] == type[i]) { attempt[nattempt[rxnID]][0][rxnID] = tag[i]; attempt[nattempt[rxnID]][1][rxnID] = finalpartner[i]; + nattempt[rxnID]++; + // add another attempt if initiator atoms are same type + if (iatomtype[rxnID] == jatomtype[rxnID]) { + attempt[nattempt[rxnID]][0][rxnID] = finalpartner[i]; + attempt[nattempt[rxnID]][1][rxnID] = tag[i]; + nattempt[rxnID]++; + } } else { attempt[nattempt[rxnID]][0][rxnID] = finalpartner[i]; attempt[nattempt[rxnID]][1][rxnID] = tag[i]; + nattempt[rxnID]++; } - nattempt[rxnID]++; } } } diff --git a/src/USER-REACTION/fix_bond_react.h b/src/USER-REACTION/fix_bond_react.h old mode 100644 new mode 100755 From b165d5a7ed369c51f974e0bedbbc78c1ee2f018f Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Pedro=20Antonio=20Santos=20Fl=C3=B3rez?= Date: Fri, 12 Feb 2021 13:03:24 -0300 Subject: [PATCH 066/731] Update mliap_model.cpp --- src/MLIAP/mliap_model.cpp | 12 ++---------- 1 file changed, 2 insertions(+), 10 deletions(-) diff --git a/src/MLIAP/mliap_model.cpp b/src/MLIAP/mliap_model.cpp index 67abe3d19f..7c62115f54 100644 --- a/src/MLIAP/mliap_model.cpp +++ b/src/MLIAP/mliap_model.cpp @@ -193,7 +193,7 @@ void MLIAPModelSimple::read_coeffs(char *coefffilename) if (comm->me == 0) fclose(fpcoeff); } - // set up the NET parameters + // set up the NN parameters else { int stats = 0; @@ -220,18 +220,12 @@ void MLIAPModelSimple::read_coeffs(char *coefffilename) nwords = utils::trim_and_count_words(line); if (nwords == 0) continue; -// std::cout << "nwords : " << nwords << std::endl; -// std::cout << "line : " << std::string(line) << std::endl; - if (stats == 0) { // Header NET tstr = strtok(line,"' \t\n\r\f"); -// std::cout << "is ok NET? : " << tstr << std::endl; if (strncmp(tstr, "NET", 3) != 0) error->all(FLERR,"Incorrect format in NET coefficient file"); ndescriptors = atoi(strtok(nullptr,"' \t\n\r\f")); -// std::cout << "ndescriptors : " << tstr << std::endl; nlayers = atoi(strtok(nullptr,"' \t\n\r\f")); -// std::cout << "nlayers : " << nparams << std::endl; memory->create(activation,nlayers,"mliap_model:activation"); memory->create(nnodes,nlayers,"mliap_model:nnodes"); @@ -239,9 +233,7 @@ void MLIAPModelSimple::read_coeffs(char *coefffilename) for (int ilayer = 0; ilayer < nlayers; ilayer++) { tstr = strtok(NULL,"' \t\n\r\f"); -// std::cout << "AF of layer " << ilayer+1 << " :" << tstr << std::endl; nnodes[ilayer] = atoi(strtok(NULL,"' \t\n\r\f")); -// std::cout << "nnodes of layer " << ilayer+1 << " :" << nnodes[ilayer] << std::endl; if (strncmp(tstr, "linear", 6) == 0) activation[ilayer] = 0; else if (strncmp(tstr, "sigmoid", 7) == 0) activation[ilayer] = 1; @@ -277,7 +269,7 @@ void MLIAPModelSimple::read_coeffs(char *coefffilename) // set up coeff lists } else if (stats == 3) { - // if (nwords > 5) error->all(FLERR,"Incorrect format in coefficient file"); + // if (nwords > 30) error->all(FLERR,"Wrong number of items per line, max 30"); coeffelem[ielem][l] = atof(strtok(line,"' \t\n\r\f")); for (int icoeff = 1; icoeff < nwords; icoeff++) { From 389f8b040dbe85a2ddca69f44c8c47e2712836b6 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Pedro=20Antonio=20Santos=20Fl=C3=B3rez?= Date: Fri, 12 Feb 2021 20:09:28 -0300 Subject: [PATCH 067/731] Testing examples --- examples/mliap/compute.quadratic.gg0.dat | 17 ++ examples/mliap/compute.quadratic.gg1.dat | 17 ++ examples/mliap/compute.snap.gg0.dat | 17 ++ examples/mliap/compute.snap.gg1.dat | 17 ++ examples/mliap/log.Ta06_v2 | 156 +++++++++++++ examples/mliap/log.WBe_v2 | 167 ++++++++++++++ examples/mliap/log.chem_v2 | 158 +++++++++++++ examples/mliap/log.compute_v2 | 282 +++++++++++++++++++++++ examples/mliap/log.quadratic_compute_v2 | 282 +++++++++++++++++++++++ examples/mliap/log.quadratic_v2 | 158 +++++++++++++ 10 files changed, 1271 insertions(+) create mode 100644 examples/mliap/compute.quadratic.gg0.dat create mode 100644 examples/mliap/compute.quadratic.gg1.dat create mode 100644 examples/mliap/compute.snap.gg0.dat create mode 100644 examples/mliap/compute.snap.gg1.dat create mode 100644 examples/mliap/log.Ta06_v2 create mode 100644 examples/mliap/log.WBe_v2 create mode 100644 examples/mliap/log.chem_v2 create mode 100644 examples/mliap/log.compute_v2 create mode 100644 examples/mliap/log.quadratic_compute_v2 create mode 100644 examples/mliap/log.quadratic_v2 diff --git a/examples/mliap/compute.quadratic.gg0.dat b/examples/mliap/compute.quadratic.gg0.dat new file mode 100644 index 0000000000..0a6695c1ab --- /dev/null +++ b/examples/mliap/compute.quadratic.gg0.dat @@ -0,0 +1,17 @@ +# Time-averaged data for fix snap +# TimeStep Number-of-rows +# Row c_snap[1] c_snap[2] c_snap[3] c_snap[4] c_snap[5] c_snap[6] c_snap[7] c_snap[8] c_snap[9] c_snap[10] c_snap[11] c_snap[12] c_snap[13] c_snap[14] c_snap[15] c_snap[16] c_snap[17] c_snap[18] c_snap[19] c_snap[20] c_snap[21] c_snap[22] c_snap[23] c_snap[24] c_snap[25] c_snap[26] c_snap[27] c_snap[28] c_snap[29] c_snap[30] c_snap[31] c_snap[32] c_snap[33] c_snap[34] c_snap[35] c_snap[36] c_snap[37] c_snap[38] c_snap[39] c_snap[40] c_snap[41] c_snap[42] c_snap[43] +0 13 +1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 364183 213523 107428 122916 41227.5 3.31573e+10 3.88807e+10 1.95617e+10 2.23819e+10 7.50718e+09 1.1398e+10 1.14692e+10 1.31227e+10 4.40152e+09 2.88519e+09 6.60228e+09 2.21449e+09 3.77706e+09 2.53375e+09 4.24928e+08 322.87 +2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -206.978 -293.105 -434.029 -217.39 0 -3.76889e+07 -5.33719e+07 -7.9033e+07 -3.95849e+07 -2.20973e+07 -4.24099e+07 -5.9058e+07 -2.74755e+07 -1.57438e+07 -4.1327e+07 -1.77189e+07 -2.66745e+07 -2.23073e+07 -4.48124e+06 -20.7188 +3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1277.1 -1841.02 -2752.08 -1381.8 0 -2.3255e+08 -3.35235e+08 -5.0113e+08 -2.51613e+08 -1.36345e+08 -2.65149e+08 -3.72304e+08 -1.73849e+08 -9.88886e+07 -2.6097e+08 -1.12172e+08 -1.69137e+08 -1.41653e+08 -2.8484e+07 -106.829 +4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 804.916 1147.62 1705.6 855.045 0 1.46568e+08 2.08973e+08 3.10574e+08 1.55696e+08 8.59341e+07 1.65757e+08 2.3156e+08 1.07878e+08 6.16434e+07 1.62145e+08 6.95847e+07 1.04822e+08 8.77079e+07 1.76257e+07 74.8128 +5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.978 293.105 434.029 217.39 0 3.76889e+07 5.33719e+07 7.9033e+07 3.95849e+07 2.20973e+07 4.24099e+07 5.9058e+07 2.74755e+07 1.57438e+07 4.1327e+07 1.77189e+07 2.66745e+07 2.23073e+07 4.48124e+06 20.7188 +6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1277.1 1841.02 2752.08 1381.8 0 2.3255e+08 3.35235e+08 5.0113e+08 2.51613e+08 1.36345e+08 2.65149e+08 3.72304e+08 1.73849e+08 9.88886e+07 2.6097e+08 1.12172e+08 1.69137e+08 1.41653e+08 2.8484e+07 106.829 +7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -804.916 -1147.62 -1705.6 -855.045 0 -1.46568e+08 -2.08973e+08 -3.10574e+08 -1.55696e+08 -8.59341e+07 -1.65757e+08 -2.3156e+08 -1.07878e+08 -6.16434e+07 -1.62145e+08 -6.95847e+07 -1.04822e+08 -8.77079e+07 -1.76257e+07 -74.8128 +8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -368289 -407156 -507654 -255414 0 -6.70623e+10 -7.41396e+10 -9.24395e+10 -4.65087e+10 -3.93191e+10 -6.32509e+10 -7.68322e+10 -3.48602e+10 -2.18699e+10 -5.2291e+10 -2.21123e+10 -3.11993e+10 -2.61618e+10 -5.26504e+09 1.3152e+08 +9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -366906 -404336 -502742 -252940 0 -6.68105e+10 -7.36261e+10 -9.1545e+10 -4.60582e+10 -3.91714e+10 -6.28755e+10 -7.62227e+10 -3.45676e+10 -2.17185e+10 -5.18538e+10 -2.19213e+10 -3.08974e+10 -2.59085e+10 -5.21405e+09 1.2154e+08 +10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -367764 -406084 -505786 -254475 0 -6.69666e+10 -7.39444e+10 -9.20993e+10 -4.63376e+10 -3.9263e+10 -6.31081e+10 -7.66004e+10 -3.47491e+10 -2.18124e+10 -5.21248e+10 -2.20397e+10 -3.10845e+10 -2.60656e+10 -5.24568e+09 1.27407e+08 +11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1133.9 -1843.91 -2924.6 -1483.25 0 -2.06474e+08 -3.3576e+08 -5.32545e+08 -2.70086e+08 -1.21057e+08 -2.57765e+08 -3.81922e+08 -1.81728e+08 -9.90436e+07 -2.70414e+08 -1.17681e+08 -1.7974e+08 -1.51444e+08 -3.05753e+07 -5.32884e+06 +12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -183.403 -298.662 -473.996 -240.251 0 -3.33961e+07 -5.43839e+07 -8.63107e+07 -4.37476e+07 -1.95804e+07 -4.17369e+07 -6.18761e+07 -2.94301e+07 -1.60423e+07 -4.38153e+07 -1.90614e+07 -2.91308e+07 -2.45361e+07 -4.95247e+06 -1.08912e+06 +13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.353 474.04 752.045 381.322 0 5.30528e+07 8.63186e+07 1.36941e+08 6.94355e+07 3.11053e+07 6.62589e+07 9.81954e+07 4.67164e+07 2.54626e+07 6.95288e+07 3.02541e+07 4.6219e+07 3.89377e+07 7.86049e+06 1.50556e+06 diff --git a/examples/mliap/compute.quadratic.gg1.dat b/examples/mliap/compute.quadratic.gg1.dat new file mode 100644 index 0000000000..0a6695c1ab --- /dev/null +++ b/examples/mliap/compute.quadratic.gg1.dat @@ -0,0 +1,17 @@ +# Time-averaged data for fix snap +# TimeStep Number-of-rows +# Row c_snap[1] c_snap[2] c_snap[3] c_snap[4] c_snap[5] c_snap[6] c_snap[7] c_snap[8] c_snap[9] c_snap[10] c_snap[11] c_snap[12] c_snap[13] c_snap[14] c_snap[15] c_snap[16] c_snap[17] c_snap[18] c_snap[19] c_snap[20] c_snap[21] c_snap[22] c_snap[23] c_snap[24] c_snap[25] c_snap[26] c_snap[27] c_snap[28] c_snap[29] c_snap[30] c_snap[31] c_snap[32] c_snap[33] c_snap[34] c_snap[35] c_snap[36] c_snap[37] c_snap[38] c_snap[39] c_snap[40] c_snap[41] c_snap[42] c_snap[43] +0 13 +1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 364183 213523 107428 122916 41227.5 3.31573e+10 3.88807e+10 1.95617e+10 2.23819e+10 7.50718e+09 1.1398e+10 1.14692e+10 1.31227e+10 4.40152e+09 2.88519e+09 6.60228e+09 2.21449e+09 3.77706e+09 2.53375e+09 4.24928e+08 322.87 +2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -206.978 -293.105 -434.029 -217.39 0 -3.76889e+07 -5.33719e+07 -7.9033e+07 -3.95849e+07 -2.20973e+07 -4.24099e+07 -5.9058e+07 -2.74755e+07 -1.57438e+07 -4.1327e+07 -1.77189e+07 -2.66745e+07 -2.23073e+07 -4.48124e+06 -20.7188 +3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1277.1 -1841.02 -2752.08 -1381.8 0 -2.3255e+08 -3.35235e+08 -5.0113e+08 -2.51613e+08 -1.36345e+08 -2.65149e+08 -3.72304e+08 -1.73849e+08 -9.88886e+07 -2.6097e+08 -1.12172e+08 -1.69137e+08 -1.41653e+08 -2.8484e+07 -106.829 +4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 804.916 1147.62 1705.6 855.045 0 1.46568e+08 2.08973e+08 3.10574e+08 1.55696e+08 8.59341e+07 1.65757e+08 2.3156e+08 1.07878e+08 6.16434e+07 1.62145e+08 6.95847e+07 1.04822e+08 8.77079e+07 1.76257e+07 74.8128 +5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.978 293.105 434.029 217.39 0 3.76889e+07 5.33719e+07 7.9033e+07 3.95849e+07 2.20973e+07 4.24099e+07 5.9058e+07 2.74755e+07 1.57438e+07 4.1327e+07 1.77189e+07 2.66745e+07 2.23073e+07 4.48124e+06 20.7188 +6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1277.1 1841.02 2752.08 1381.8 0 2.3255e+08 3.35235e+08 5.0113e+08 2.51613e+08 1.36345e+08 2.65149e+08 3.72304e+08 1.73849e+08 9.88886e+07 2.6097e+08 1.12172e+08 1.69137e+08 1.41653e+08 2.8484e+07 106.829 +7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -804.916 -1147.62 -1705.6 -855.045 0 -1.46568e+08 -2.08973e+08 -3.10574e+08 -1.55696e+08 -8.59341e+07 -1.65757e+08 -2.3156e+08 -1.07878e+08 -6.16434e+07 -1.62145e+08 -6.95847e+07 -1.04822e+08 -8.77079e+07 -1.76257e+07 -74.8128 +8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -368289 -407156 -507654 -255414 0 -6.70623e+10 -7.41396e+10 -9.24395e+10 -4.65087e+10 -3.93191e+10 -6.32509e+10 -7.68322e+10 -3.48602e+10 -2.18699e+10 -5.2291e+10 -2.21123e+10 -3.11993e+10 -2.61618e+10 -5.26504e+09 1.3152e+08 +9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -366906 -404336 -502742 -252940 0 -6.68105e+10 -7.36261e+10 -9.1545e+10 -4.60582e+10 -3.91714e+10 -6.28755e+10 -7.62227e+10 -3.45676e+10 -2.17185e+10 -5.18538e+10 -2.19213e+10 -3.08974e+10 -2.59085e+10 -5.21405e+09 1.2154e+08 +10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -367764 -406084 -505786 -254475 0 -6.69666e+10 -7.39444e+10 -9.20993e+10 -4.63376e+10 -3.9263e+10 -6.31081e+10 -7.66004e+10 -3.47491e+10 -2.18124e+10 -5.21248e+10 -2.20397e+10 -3.10845e+10 -2.60656e+10 -5.24568e+09 1.27407e+08 +11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1133.9 -1843.91 -2924.6 -1483.25 0 -2.06474e+08 -3.3576e+08 -5.32545e+08 -2.70086e+08 -1.21057e+08 -2.57765e+08 -3.81922e+08 -1.81728e+08 -9.90436e+07 -2.70414e+08 -1.17681e+08 -1.7974e+08 -1.51444e+08 -3.05753e+07 -5.32884e+06 +12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -183.403 -298.662 -473.996 -240.251 0 -3.33961e+07 -5.43839e+07 -8.63107e+07 -4.37476e+07 -1.95804e+07 -4.17369e+07 -6.18761e+07 -2.94301e+07 -1.60423e+07 -4.38153e+07 -1.90614e+07 -2.91308e+07 -2.45361e+07 -4.95247e+06 -1.08912e+06 +13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.353 474.04 752.045 381.322 0 5.30528e+07 8.63186e+07 1.36941e+08 6.94355e+07 3.11053e+07 6.62589e+07 9.81954e+07 4.67164e+07 2.54626e+07 6.95288e+07 3.02541e+07 4.6219e+07 3.89377e+07 7.86049e+06 1.50556e+06 diff --git a/examples/mliap/compute.snap.gg0.dat b/examples/mliap/compute.snap.gg0.dat new file mode 100644 index 0000000000..4351b21103 --- /dev/null +++ b/examples/mliap/compute.snap.gg0.dat @@ -0,0 +1,17 @@ +# Time-averaged data for fix snap +# TimeStep Number-of-rows +# Row c_snap[1] c_snap[2] c_snap[3] c_snap[4] c_snap[5] c_snap[6] c_snap[7] c_snap[8] c_snap[9] c_snap[10] c_snap[11] c_snap[12] c_snap[13] +0 13 +1 0 0 0 0 0 0 2 364183 213523 107428 122916 41227.5 322.87 +2 0 0 0 0 0 0 0 0 -206.978 -293.105 -434.029 -217.39 -20.7188 +3 0 0 0 0 0 0 0 0 -1277.1 -1841.02 -2752.08 -1381.8 -106.829 +4 0 0 0 0 0 0 0 0 804.916 1147.62 1705.6 855.045 74.8128 +5 0 0 0 0 0 0 0 0 206.978 293.105 434.029 217.39 20.7188 +6 0 0 0 0 0 0 0 0 1277.1 1841.02 2752.08 1381.8 106.829 +7 0 0 0 0 0 0 0 0 -804.916 -1147.62 -1705.6 -855.045 -74.8128 +8 0 0 0 0 0 0 0 0 -368289 -407156 -507654 -255414 1.3152e+08 +9 0 0 0 0 0 0 0 0 -366906 -404336 -502742 -252940 1.2154e+08 +10 0 0 0 0 0 0 0 0 -367764 -406084 -505786 -254475 1.27407e+08 +11 0 0 0 0 0 0 0 0 -1133.9 -1843.91 -2924.6 -1483.25 -5.32884e+06 +12 0 0 0 0 0 0 0 0 -183.403 -298.662 -473.996 -240.251 -1.08912e+06 +13 0 0 0 0 0 0 0 0 291.353 474.04 752.045 381.322 1.50556e+06 diff --git a/examples/mliap/compute.snap.gg1.dat b/examples/mliap/compute.snap.gg1.dat new file mode 100644 index 0000000000..4351b21103 --- /dev/null +++ b/examples/mliap/compute.snap.gg1.dat @@ -0,0 +1,17 @@ +# Time-averaged data for fix snap +# TimeStep Number-of-rows +# Row c_snap[1] c_snap[2] c_snap[3] c_snap[4] c_snap[5] c_snap[6] c_snap[7] c_snap[8] c_snap[9] c_snap[10] c_snap[11] c_snap[12] c_snap[13] +0 13 +1 0 0 0 0 0 0 2 364183 213523 107428 122916 41227.5 322.87 +2 0 0 0 0 0 0 0 0 -206.978 -293.105 -434.029 -217.39 -20.7188 +3 0 0 0 0 0 0 0 0 -1277.1 -1841.02 -2752.08 -1381.8 -106.829 +4 0 0 0 0 0 0 0 0 804.916 1147.62 1705.6 855.045 74.8128 +5 0 0 0 0 0 0 0 0 206.978 293.105 434.029 217.39 20.7188 +6 0 0 0 0 0 0 0 0 1277.1 1841.02 2752.08 1381.8 106.829 +7 0 0 0 0 0 0 0 0 -804.916 -1147.62 -1705.6 -855.045 -74.8128 +8 0 0 0 0 0 0 0 0 -368289 -407156 -507654 -255414 1.3152e+08 +9 0 0 0 0 0 0 0 0 -366906 -404336 -502742 -252940 1.2154e+08 +10 0 0 0 0 0 0 0 0 -367764 -406084 -505786 -254475 1.27407e+08 +11 0 0 0 0 0 0 0 0 -1133.9 -1843.91 -2924.6 -1483.25 -5.32884e+06 +12 0 0 0 0 0 0 0 0 -183.403 -298.662 -473.996 -240.251 -1.08912e+06 +13 0 0 0 0 0 0 0 0 291.353 474.04 752.045 381.322 1.50556e+06 diff --git a/examples/mliap/log.Ta06_v2 b/examples/mliap/log.Ta06_v2 new file mode 100644 index 0000000000..64b37a45c5 --- /dev/null +++ b/examples/mliap/log.Ta06_v2 @@ -0,0 +1,156 @@ +LAMMPS (10 Feb 2021) +# Demonstrate MLIAP interface to linear SNAP potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.316 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.316 +Lattice spacing in x,y,z = 3.3160000 3.3160000 3.3160000 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (13.264000 13.264000 13.264000) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 128 atoms + create_atoms CPU = 0.000 seconds + +mass 1 180.88 + +# choose potential + +include Ta06A.mliap +# DATE: 2014-09-05 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) + +# Definition of SNAP potential Ta_Cand06A +# Assumes 1 LAMMPS atom type + +variable zblcutinner equal 4 +variable zblcutouter equal 4.8 +variable zblz equal 73 + +# Specify hybrid with SNAP, ZBL + +pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model linear Ta06A.mliap.model descriptor sna Ta06A.mliap.descriptor +pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model linear Ta06A.mliap.model descriptor sna Ta06A.mliap.descriptor +pair_style hybrid/overlay zbl 4 4.8 mliap model linear Ta06A.mliap.model descriptor sna Ta06A.mliap.descriptor +Reading potential file Ta06A.mliap.model with DATE: 2014-09-05 +Reading potential file Ta06A.mliap.descriptor with DATE: 2014-09-05 +SNAP keyword rcutfac 4.67637 +SNAP keyword twojmax 6 +SNAP keyword nelems 1 +SNAP keyword elems Ta +SNAP keyword radelems 0.5 +SNAP keyword welems 1 +SNAP keyword rfac0 0.99363 +SNAP keyword rmin0 0 +SNAP keyword bzeroflag 0 +pair_coeff 1 1 zbl ${zblz} ${zblz} +pair_coeff 1 1 zbl 73 ${zblz} +pair_coeff 1 1 zbl 73 73 +pair_coeff * * mliap Ta + + +# Setup output + +compute eatom all pe/atom +compute energy all reduce sum c_eatom + +compute satom all stress/atom NULL +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp epair c_energy etotal press v_press +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.8 + ghost atom cutoff = 5.8 + binsize = 2.9, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair zbl, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair mliap, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 18.15 | 18.15 | 18.15 Mbytes +Step Temp E_pair c_energy TotEng Press v_press + 0 300 -11.85157 -11.85157 -11.813095 2717.1661 -2717.1661 + 10 296.01467 -11.851059 -11.851059 -11.813095 2697.4796 -2697.4796 + 20 284.53666 -11.849587 -11.849587 -11.813095 2289.1527 -2289.1527 + 30 266.51577 -11.847275 -11.847275 -11.813095 1851.7131 -1851.7131 + 40 243.05007 -11.844266 -11.844266 -11.813095 1570.684 -1570.684 + 50 215.51032 -11.840734 -11.840734 -11.813094 1468.1899 -1468.1899 + 60 185.48331 -11.836883 -11.836883 -11.813094 1524.8757 -1524.8757 + 70 154.6736 -11.832931 -11.832931 -11.813094 1698.3351 -1698.3351 + 80 124.79303 -11.829099 -11.829099 -11.813094 1947.0715 -1947.0715 + 90 97.448054 -11.825592 -11.825592 -11.813094 2231.9563 -2231.9563 + 100 74.035418 -11.822589 -11.822589 -11.813094 2515.8526 -2515.8526 +Loop time of 1.80936 on 1 procs for 100 steps with 128 atoms + +Performance: 2.388 ns/day, 10.052 hours/ns, 55.268 timesteps/s +80.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.8055 | 1.8055 | 1.8055 | 0.0 | 99.78 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00133 | 0.00133 | 0.00133 | 0.0 | 0.07 +Output | 0.001145 | 0.001145 | 0.001145 | 0.0 | 0.06 +Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.04 +Other | | 0.000749 | | | 0.04 + +Nlocal: 128.000 ave 128 max 128 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 727.000 ave 727 max 727 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3712.00 ave 3712 max 3712 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 7424.00 ave 7424 max 7424 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7424 +Ave neighs/atom = 58.000000 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:01 diff --git a/examples/mliap/log.WBe_v2 b/examples/mliap/log.WBe_v2 new file mode 100644 index 0000000000..74e3a934ac --- /dev/null +++ b/examples/mliap/log.WBe_v2 @@ -0,0 +1,167 @@ +LAMMPS (10 Feb 2021) +# Demonstrate MLIAP interface to SNAP W-Be potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.1803 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.1803 +Lattice spacing in x,y,z = 3.1803000 3.1803000 3.1803000 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 2 box +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (12.721200 12.721200 12.721200) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 128 atoms + create_atoms CPU = 0.000 seconds +mass 1 183.84 +mass 2 9.012182 + +set group all type/fraction 2 0.05 3590153 # Change 5% of W to He +Setting atom values ... + 5 settings made for type/fraction +group tungsten type 1 +123 atoms in group tungsten +group beryllium type 2 +5 atoms in group beryllium +# choose potential + +include WBe_Wood_PRB2019.mliap +# DATE: 2019-09-18 UNITS: metal CONTRIBUTOR: Mary Alice Cusentino mcusent@sandia.gov CITATION: M.A. Wood, M.A. Cusentino, B.D. Wirth, and A.P. Thompson, "Data-driven material models for atomistic simulation", Physical Review B 99, 184305 (2019) +# Definition of SNAP+ZBL potential. +variable zblcutinner equal 4 +variable zblcutouter equal 4.8 +variable zblz1 equal 74 +variable zblz2 equal 4 + +# Specify hybrid with SNAP and ZBL + +pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model linear WBe_Wood_PRB2019.mliap.model descriptor sna WBe_Wood_PRB2019.mliap.descriptor +pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model linear WBe_Wood_PRB2019.mliap.model descriptor sna WBe_Wood_PRB2019.mliap.descriptor +pair_style hybrid/overlay zbl 4 4.8 mliap model linear WBe_Wood_PRB2019.mliap.model descriptor sna WBe_Wood_PRB2019.mliap.descriptor +Reading potential file WBe_Wood_PRB2019.mliap.model with DATE: 2019-09-18 +Reading potential file WBe_Wood_PRB2019.mliap.descriptor with DATE: 2019-09-18 +SNAP keyword rcutfac 4.8123 +SNAP keyword twojmax 8 +SNAP keyword nelems 2 +SNAP keyword elems W +SNAP keyword radelems 0.5 +SNAP keyword welems 1 +SNAP keyword rfac0 0.99363 +SNAP keyword rmin0 0 +SNAP keyword bzeroflag 1 +pair_coeff 1 1 zbl ${zblz1} ${zblz1} +pair_coeff 1 1 zbl 74 ${zblz1} +pair_coeff 1 1 zbl 74 74 +pair_coeff 1 2 zbl ${zblz1} ${zblz2} +pair_coeff 1 2 zbl 74 ${zblz2} +pair_coeff 1 2 zbl 74 4 +pair_coeff 2 2 zbl ${zblz2} ${zblz2} +pair_coeff 2 2 zbl 4 ${zblz2} +pair_coeff 2 2 zbl 4 4 +pair_coeff * * mliap W Be + + +# Setup output + +compute eatom all pe/atom +compute energy all reduce sum c_eatom + +compute satom all stress/atom NULL +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp epair c_energy etotal press v_press +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.8123 + ghost atom cutoff = 5.8123 + binsize = 2.90615, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair zbl, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair mliap, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 48.80 | 48.80 | 48.80 Mbytes +Step Temp E_pair c_energy TotEng Press v_press + 0 300 -8.5980876 -8.5980876 -8.5596125 -35284.855 35284.855 + 10 296.32664 -8.5976164 -8.5976164 -8.5596124 -35188.339 35188.339 + 20 282.41417 -8.595832 -8.595832 -8.5596123 -34782.293 34782.293 + 30 259.69014 -8.5929175 -8.5929175 -8.5596121 -34113.316 34113.316 + 40 230.50415 -8.5891741 -8.5891741 -8.5596119 -33260.777 33260.777 + 50 197.88816 -8.5849908 -8.5849908 -8.5596116 -32309.975 32309.975 + 60 165.27259 -8.5808076 -8.5808076 -8.5596113 -31365.766 31365.766 + 70 136.15697 -8.5770733 -8.5770733 -8.5596111 -30542.657 30542.657 + 80 113.58947 -8.5741788 -8.5741788 -8.5596109 -29939.23 29939.23 + 90 99.477916 -8.572369 -8.572369 -8.5596109 -29619.939 29619.939 + 100 94.121939 -8.5716822 -8.5716822 -8.559611 -29598.002 29598.002 +Loop time of 5.14269 on 1 procs for 100 steps with 128 atoms + +Performance: 0.840 ns/day, 28.570 hours/ns, 19.445 timesteps/s +82.5% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.1376 | 5.1376 | 5.1376 | 0.0 | 99.90 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.001657 | 0.001657 | 0.001657 | 0.0 | 0.03 +Output | 0.002107 | 0.002107 | 0.002107 | 0.0 | 0.04 +Modify | 0.00052 | 0.00052 | 0.00052 | 0.0 | 0.01 +Other | | 0.00078 | | | 0.02 + +Nlocal: 128.000 ave 128 max 128 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 727.000 ave 727 max 727 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3712.00 ave 3712 max 3712 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 7424.00 ave 7424 max 7424 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7424 +Ave neighs/atom = 58.000000 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:05 diff --git a/examples/mliap/log.chem_v2 b/examples/mliap/log.chem_v2 new file mode 100644 index 0000000000..801ea84c53 --- /dev/null +++ b/examples/mliap/log.chem_v2 @@ -0,0 +1,158 @@ +LAMMPS (10 Feb 2021) +# Demonstrate MLIAP interface to ChemSNAP potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 5.83 +units metal + +# generate the box and atom positions using a FCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice diamond $a +lattice diamond 5.83 +Lattice spacing in x,y,z = 5.8300000 5.8300000 5.8300000 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 2 box +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (23.320000 23.320000 23.320000) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box basis 5 2 basis 6 2 basis 7 2 basis 8 2 +Created 512 atoms + create_atoms CPU = 0.000 seconds + +mass 1 114.76 +mass 2 30.98 + +# choose potential + +include InP_JCPA2020.mliap +# DATE: 2020-06-01 UNITS: metal CONTRIBUTOR: Mary Alice Cusentino mcusent@sandia.gov CITATION: M.A. Cusentino, M. A. Wood, and A.P. Thompson, "Explicit Multi-element Extension of the Spectral Neighbor Analysis Potential for Chemically Complex Systems", J. Phys. Chem. A, xxxxxx (2020) + +# Definition of SNAP+ZBL potential. + +variable zblcutinner index 4 +variable zblcutouter index 4.2 +variable zblz1 index 49 +variable zblz2 index 15 + +# Specify hybrid with SNAP and ZBL + +pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model linear InP_JCPA2020.mliap.model descriptor sna InP_JCPA2020.mliap.descriptor +pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model linear InP_JCPA2020.mliap.model descriptor sna InP_JCPA2020.mliap.descriptor +pair_style hybrid/overlay zbl 4 4.2 mliap model linear InP_JCPA2020.mliap.model descriptor sna InP_JCPA2020.mliap.descriptor +Reading potential file InP_JCPA2020.mliap.model with DATE: 2020-06-01 +Reading potential file InP_JCPA2020.mliap.descriptor with DATE: 2020-06-01 +SNAP keyword rcutfac 1.0 +SNAP keyword twojmax 6 +SNAP keyword nelems 2 +SNAP keyword elems In +SNAP keyword radelems 3.81205 +SNAP keyword welems 1 +SNAP keyword rfac0 0.99363 +SNAP keyword rmin0 0.0 +SNAP keyword bzeroflag 1 +SNAP keyword wselfallflag 1 +SNAP keyword chemflag 1 +SNAP keyword bnormflag 1 +pair_coeff 1 1 zbl ${zblz1} ${zblz1} +pair_coeff 1 1 zbl 49 ${zblz1} +pair_coeff 1 1 zbl 49 49 +pair_coeff 1 2 zbl ${zblz1} ${zblz2} +pair_coeff 1 2 zbl 49 ${zblz2} +pair_coeff 1 2 zbl 49 15 +pair_coeff 2 2 zbl ${zblz2} ${zblz2} +pair_coeff 2 2 zbl 15 ${zblz2} +pair_coeff 2 2 zbl 15 15 +pair_coeff * * mliap In P + + +# Setup output + +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.6589 + ghost atom cutoff = 8.6589 + binsize = 4.32945, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair zbl, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair mliap, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 187.1 | 187.1 | 187.1 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 300 -3.4805794 0 -3.4418771 1353.5968 + 10 285.84677 -3.4787531 0 -3.4418766 1611.7131 + 20 248.14649 -3.4738884 0 -3.4418756 2312.0308 + 30 198.94136 -3.4675394 0 -3.4418744 3168.1543 + 40 152.74831 -3.4615791 0 -3.4418734 3903.5749 + 50 121.9796 -3.4576091 0 -3.4418728 4387.1254 + 60 113.27555 -3.4564863 0 -3.4418729 4556.3003 + 70 125.68089 -3.4580873 0 -3.4418735 4431.2083 + 80 151.47475 -3.4614159 0 -3.4418745 4107.2369 + 90 179.18708 -3.4649919 0 -3.4418754 3739.5881 + 100 197.50662 -3.4673559 0 -3.441876 3492.7778 +Loop time of 24.0349 on 1 procs for 100 steps with 512 atoms + +Performance: 0.180 ns/day, 133.527 hours/ns, 4.161 timesteps/s +92.5% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 24.031 | 24.031 | 24.031 | 0.0 | 99.99 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.001691 | 0.001691 | 0.001691 | 0.0 | 0.01 +Output | 0.00034 | 0.00034 | 0.00034 | 0.0 | 0.00 +Modify | 0.00082 | 0.00082 | 0.00082 | 0.0 | 0.00 +Other | | 0.000746 | | | 0.00 + +Nlocal: 512.000 ave 512 max 512 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1959.00 ave 1959 max 1959 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 31232.0 ave 31232 max 31232 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 62464.0 ave 62464 max 62464 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 62464 +Ave neighs/atom = 122.00000 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:24 diff --git a/examples/mliap/log.compute_v2 b/examples/mliap/log.compute_v2 new file mode 100644 index 0000000000..859afe2eac --- /dev/null +++ b/examples/mliap/log.compute_v2 @@ -0,0 +1,282 @@ +LAMMPS (10 Feb 2021) +# Demonstrate bispectrum computes + +# initialize simulation + +variable nsteps index 0 +variable nrep equal 1 +variable a equal 2.0 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 1 +variable ny equal ${nrep} +variable ny equal 1 +variable nz equal ${nrep} +variable nz equal 1 + +boundary p p p + +atom_modify map hash +lattice bcc $a +lattice bcc 2 +Lattice spacing in x,y,z = 2.0000000 2.0000000 2.0000000 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 1 0 ${ny} 0 ${nz} +region box block 0 1 0 1 0 ${nz} +region box block 0 1 0 1 0 1 +create_box 2 box +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.0000000 2.0000000 2.0000000) + 1 by 1 by 1 MPI processor grid +create_atoms 2 box +Created 2 atoms + create_atoms CPU = 0.001 seconds + +mass * 180.88 + +displace_atoms all random 0.1 0.1 0.1 123456 +Displacing atoms ... + +# set up reference potential + +variable zblcutinner equal 4 +variable zblcutouter equal 4.8 +variable zblz equal 73 +pair_style zbl ${zblcutinner} ${zblcutouter} +pair_style zbl 4 ${zblcutouter} +pair_style zbl 4 4.8 +pair_coeff * * ${zblz} ${zblz} +pair_coeff * * 73 ${zblz} +pair_coeff * * 73 73 + +# choose SNA parameters + +variable twojmax equal 2 +variable rcutfac equal 1.0 +variable rfac0 equal 0.99363 +variable rmin0 equal 0 +variable radelem1 equal 2.3 +variable radelem2 equal 2.0 +variable wj1 equal 1.0 +variable wj2 equal 0.96 +variable quadratic equal 0 +variable bzero equal 0 +variable switch equal 0 +variable snap_options string "${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}" +1 ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0 + +# set up per-atom computes + +compute b all sna/atom ${snap_options} +compute b all sna/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0 +compute vb all snav/atom ${snap_options} +compute vb all snav/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0 +compute db all snad/atom ${snap_options} +compute db all snad/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0 + +# perform sums over atoms + +group snapgroup1 type 1 +0 atoms in group snapgroup1 +group snapgroup2 type 2 +2 atoms in group snapgroup2 +compute bsum1 snapgroup1 reduce sum c_b[*] +compute bsum2 snapgroup2 reduce sum c_b[*] +# fix bsum1 all ave/time 1 1 1 c_bsum1 file bsum1.dat mode vector +# fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector +compute vbsum all reduce sum c_vb[*] +# fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector +variable db_2_25 equal c_db[2][25] + +thermo 100 + +# test output: 1: total potential energy +# 2: xy component of stress tensor +# 3: Sum(B_{000}^i, all i of type 2) +# 4: xz component of Sum(Sum(r_j*dB_{222}^i/dR[j]), all i of type 2), all j) +# 5: y component of -Sum(d(B_{222}^i)/dR[2]), all i of type 2) +# +# followed by 5 counterparts from compute snap + +# run compute mliap with gradgradflag = 1 + +compute snap all mliap descriptor sna compute.mliap.descriptor model linear gradgradflag 1 +SNAP keyword rcutfac 1.0 +SNAP keyword twojmax 2 +SNAP keyword nelems 2 +SNAP keyword elems A +SNAP keyword radelems 2.3 +SNAP keyword welems 1.0 +SNAP keyword rfac0 0.99363 +SNAP keyword rmin0 0 +SNAP keyword bzeroflag 0 +SNAP keyword switchflag 0 +fix snap all ave/time 1 1 1 c_snap[*] file compute.snap.gg1.dat mode vector + +thermo_style custom pe pxy c_bsum2[1] c_vbsum[55] v_db_2_25 c_snap[1][13] c_snap[13][13] c_snap[1][8] c_snap[12][12] c_snap[6][12] +thermo_modify norm no + +run ${nsteps} +run 0 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.8 + ghost atom cutoff = 6.8 + binsize = 3.4, bins = 1 1 1 + 5 neighbor lists, perpetual/occasional/extra = 1 4 0 + (1) pair zbl, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute sna/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (3) compute snav/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (4) compute snad/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (5) compute mliap, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 10.75 | 10.75 | 10.75 Mbytes +PotEng Pxy c_bsum2[1] c_vbsum[55] v_db_2_25 c_snap[1][13] c_snap[13][13] c_snap[1][8] c_snap[12][12] c_snap[6][12] + 322.86952 1505558.1 364182.88 -240.25066 1381.7961 322.86952 1505558.1 364182.88 -240.25066 1381.7961 +Loop time of 1e-06 on 1 procs for 0 steps with 2 atoms + +200.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1e-06 | | |100.00 + +Nlocal: 2.00000 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 853.000 ave 853 max 853 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 330.000 ave 330 max 330 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 660.000 ave 660 max 660 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 660 +Ave neighs/atom = 330.00000 +Neighbor list builds = 0 +Dangerous builds = 0 + +uncompute snap +unfix snap + +# run compute mliap with gradgradflag = 0 + +compute snap all mliap descriptor sna compute.mliap.descriptor model linear gradgradflag 0 +SNAP keyword rcutfac 1.0 +SNAP keyword twojmax 2 +SNAP keyword nelems 2 +SNAP keyword elems A +SNAP keyword radelems 2.3 +SNAP keyword welems 1.0 +SNAP keyword rfac0 0.99363 +SNAP keyword rmin0 0 +SNAP keyword bzeroflag 0 +SNAP keyword switchflag 0 +fix snap all ave/time 1 1 1 c_snap[*] file compute.snap.gg0.dat mode vector + +thermo_style custom pe pxy c_bsum2[1] c_vbsum[55] v_db_2_25 c_snap[1][13] c_snap[13][13] c_snap[1][8] c_snap[12][12] c_snap[6][12] +WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:691) +thermo_modify norm no + +run ${nsteps} +run 0 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.8 + ghost atom cutoff = 6.8 + binsize = 3.4, bins = 1 1 1 + 5 neighbor lists, perpetual/occasional/extra = 1 4 0 + (1) pair zbl, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute sna/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (3) compute snav/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (4) compute snad/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (5) compute mliap, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 22.89 | 22.89 | 22.89 Mbytes +PotEng Pxy c_bsum2[1] c_vbsum[55] v_db_2_25 c_snap[1][13] c_snap[13][13] c_snap[1][8] c_snap[12][12] c_snap[6][12] + 322.86952 1505558.1 364182.88 -240.25066 1381.7961 322.86952 1505558.1 364182.88 -240.25066 1381.7961 +Loop time of 1e-06 on 1 procs for 0 steps with 2 atoms + +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1e-06 | | |100.00 + +Nlocal: 2.00000 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 853.000 ave 853 max 853 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 330.000 ave 330 max 330 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 660.000 ave 660 max 660 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 660 +Ave neighs/atom = 330.00000 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/mliap/log.quadratic_compute_v2 b/examples/mliap/log.quadratic_compute_v2 new file mode 100644 index 0000000000..ed623ac105 --- /dev/null +++ b/examples/mliap/log.quadratic_compute_v2 @@ -0,0 +1,282 @@ +LAMMPS (10 Feb 2021) +# Demonstrate MLIAP quadratic compute + +# initialize simulation + +variable nsteps index 0 +variable nrep equal 1 +variable a equal 2.0 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 1 +variable ny equal ${nrep} +variable ny equal 1 +variable nz equal ${nrep} +variable nz equal 1 + +boundary p p p + +atom_modify map hash +lattice bcc $a +lattice bcc 2 +Lattice spacing in x,y,z = 2.0000000 2.0000000 2.0000000 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 1 0 ${ny} 0 ${nz} +region box block 0 1 0 1 0 ${nz} +region box block 0 1 0 1 0 1 +create_box 2 box +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.0000000 2.0000000 2.0000000) + 1 by 1 by 1 MPI processor grid +create_atoms 2 box +Created 2 atoms + create_atoms CPU = 0.001 seconds + +mass * 180.88 + +displace_atoms all random 0.1 0.1 0.1 123456 +Displacing atoms ... + +# set up reference potential + +variable zblcutinner equal 4 +variable zblcutouter equal 4.8 +variable zblz equal 73 +pair_style zbl ${zblcutinner} ${zblcutouter} +pair_style zbl 4 ${zblcutouter} +pair_style zbl 4 4.8 +pair_coeff * * ${zblz} ${zblz} +pair_coeff * * 73 ${zblz} +pair_coeff * * 73 73 + +# choose SNA parameters + +variable twojmax equal 2 +variable rcutfac equal 1.0 +variable rfac0 equal 0.99363 +variable rmin0 equal 0 +variable radelem1 equal 2.3 +variable radelem2 equal 2.0 +variable wj1 equal 1.0 +variable wj2 equal 0.96 +variable quadratic equal 1 +variable bzero equal 0 +variable switch equal 0 +variable snap_options string "${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}" +1 ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag 0 + +# set up per-atom computes + +compute b all sna/atom ${snap_options} +compute b all sna/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag 0 +compute vb all snav/atom ${snap_options} +compute vb all snav/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag 0 +compute db all snad/atom ${snap_options} +compute db all snad/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag 0 + +# perform sums over atoms + +group snapgroup1 type 1 +0 atoms in group snapgroup1 +group snapgroup2 type 2 +2 atoms in group snapgroup2 +compute bsum1 snapgroup1 reduce sum c_b[*] +compute bsum2 snapgroup2 reduce sum c_b[*] +# fix bsum1 all ave/time 1 1 1 c_bsum1 file bsum1.dat mode vector +# fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector +compute vbsum all reduce sum c_vb[*] +# fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector +variable db_2_100 equal c_db[2][100] + +# test output: 1: total potential energy +# 2: xy component of stress tensor +# 3: Sum(0.5*(B_{222}^i)^2, all i of type 2) +# 4: xz component of Sum(Sum(r_j*(0.5*(dB_{222}^i)^2/dR[j]), all i of type 2), all j) +# 5: y component of -Sum(d(0.5*(B_{222}^i)^2/dR[2]), all i of type 2) +# +# followed by 5 counterparts from compute snap +thermo 100 + +# run compute mliap with gradgradflag = 1 + +compute snap all mliap descriptor sna compute.mliap.descriptor model quadratic gradgradflag 1 +SNAP keyword rcutfac 1.0 +SNAP keyword twojmax 2 +SNAP keyword nelems 2 +SNAP keyword elems A +SNAP keyword radelems 2.3 +SNAP keyword welems 1.0 +SNAP keyword rfac0 0.99363 +SNAP keyword rmin0 0 +SNAP keyword bzeroflag 0 +SNAP keyword switchflag 0 +fix snap all ave/time 1 1 1 c_snap[*] file compute.quadratic.gg1.dat mode vector + +thermo_style custom pe pxy c_bsum2[20] c_vbsum[220] v_db_2_100 c_snap[1][43] c_snap[13][43] c_snap[1][42] c_snap[12][42] c_snap[6][42] +thermo_modify norm no + +run ${nsteps} +run 0 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.8 + ghost atom cutoff = 6.8 + binsize = 3.4, bins = 1 1 1 + 5 neighbor lists, perpetual/occasional/extra = 1 4 0 + (1) pair zbl, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute sna/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (3) compute snav/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (4) compute snad/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (5) compute mliap, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 22.47 | 22.47 | 22.47 Mbytes +PotEng Pxy c_bsum2[20] c_vbsum[220] v_db_2_100 c_snap[1][43] c_snap[13][43] c_snap[1][42] c_snap[12][42] c_snap[6][42] + 322.86952 1505558.1 4.2492771e+08 -4952473 28484035 322.86952 1505558.1 4.2492771e+08 -4952473 28484035 +Loop time of 1e-06 on 1 procs for 0 steps with 2 atoms + +200.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1e-06 | | |100.00 + +Nlocal: 2.00000 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 853.000 ave 853 max 853 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 330.000 ave 330 max 330 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 660.000 ave 660 max 660 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 660 +Ave neighs/atom = 330.00000 +Neighbor list builds = 0 +Dangerous builds = 0 + +uncompute snap +unfix snap + +# run compute mliap with gradgradflag = 0 + +compute snap all mliap descriptor sna compute.mliap.descriptor model quadratic gradgradflag 0 +SNAP keyword rcutfac 1.0 +SNAP keyword twojmax 2 +SNAP keyword nelems 2 +SNAP keyword elems A +SNAP keyword radelems 2.3 +SNAP keyword welems 1.0 +SNAP keyword rfac0 0.99363 +SNAP keyword rmin0 0 +SNAP keyword bzeroflag 0 +SNAP keyword switchflag 0 +fix snap all ave/time 1 1 1 c_snap[*] file compute.quadratic.gg0.dat mode vector + +thermo_style custom pe pxy c_bsum2[20] c_vbsum[220] v_db_2_100 c_snap[1][43] c_snap[13][43] c_snap[1][42] c_snap[12][42] c_snap[6][42] +WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:691) +thermo_modify norm no + +run ${nsteps} +run 0 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.8 + ghost atom cutoff = 6.8 + binsize = 3.4, bins = 1 1 1 + 5 neighbor lists, perpetual/occasional/extra = 1 4 0 + (1) pair zbl, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute sna/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (3) compute snav/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (4) compute snad/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (5) compute mliap, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 70.24 | 70.24 | 70.24 Mbytes +PotEng Pxy c_bsum2[20] c_vbsum[220] v_db_2_100 c_snap[1][43] c_snap[13][43] c_snap[1][42] c_snap[12][42] c_snap[6][42] + 322.86952 1505558.1 4.2492771e+08 -4952473 28484035 322.86952 1505558.1 4.2492771e+08 -4952473 28484035 +Loop time of 1e-06 on 1 procs for 0 steps with 2 atoms + +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1e-06 | | |100.00 + +Nlocal: 2.00000 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 853.000 ave 853 max 853 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 330.000 ave 330 max 330 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 660.000 ave 660 max 660 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 660 +Ave neighs/atom = 330.00000 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:00 diff --git a/examples/mliap/log.quadratic_v2 b/examples/mliap/log.quadratic_v2 new file mode 100644 index 0000000000..3f7880abe4 --- /dev/null +++ b/examples/mliap/log.quadratic_v2 @@ -0,0 +1,158 @@ +LAMMPS (10 Feb 2021) + +# Demonstrate MLIAP interface to quadratic SNAP potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.1803 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.1803 +Lattice spacing in x,y,z = 3.1803000 3.1803000 3.1803000 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (12.721200 12.721200 12.721200) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 128 atoms + create_atoms CPU = 0.000 seconds +displace_atoms all random 0.01 0.01 0.01 12345 +Displacing atoms ... + +mass 1 183.84 + +# choose potential + +include W.quadratic.mliap +# DATE: 2020-06-21 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: none + +# Definition of SNAP+ZBL potential. +variable zblcutinner equal 4 +variable zblcutouter equal 4.8 +variable zblz equal 74 + +# Specify hybrid with SNAP and ZBL + +pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model quadratic W.quadratic.mliap.model descriptor sna W.quadratic.mliap.descriptor +pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model quadratic W.quadratic.mliap.model descriptor sna W.quadratic.mliap.descriptor +pair_style hybrid/overlay zbl 4 4.8 mliap model quadratic W.quadratic.mliap.model descriptor sna W.quadratic.mliap.descriptor +Reading potential file W.quadratic.mliap.model with DATE: 2020-06-21 +Reading potential file W.quadratic.mliap.model with DATE: 2020-06-21 +Reading potential file W.quadratic.mliap.descriptor with DATE: 2020-06-21 +SNAP keyword rcutfac 4.73442 +SNAP keyword twojmax 6 +SNAP keyword nelems 1 +SNAP keyword elems W +SNAP keyword radelems 0.5 +SNAP keyword welems 1 +SNAP keyword rfac0 0.99363 +SNAP keyword rmin0 0 +SNAP keyword bzeroflag 1 +pair_coeff 1 1 zbl ${zblz} ${zblz} +pair_coeff 1 1 zbl 74 ${zblz} +pair_coeff 1 1 zbl 74 74 +pair_coeff * * mliap W + + +# Setup output + +compute eatom all pe/atom +compute energy all reduce sum c_eatom + +compute satom all stress/atom NULL +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp epair c_energy etotal press v_press +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check no + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.8 + ghost atom cutoff = 5.8 + binsize = 2.9, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair zbl, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair mliap, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 192.1 | 192.1 | 192.1 Mbytes +Step Temp E_pair c_energy TotEng Press v_press + 0 300 -1.1602728 -1.1602728 -1.1217977 600047.3 -600047.3 + 10 288.46387 -1.1587932 -1.1587932 -1.1217976 600359.75 -600359.75 + 20 268.69718 -1.1562579 -1.1562579 -1.1217974 600870.22 -600870.22 + 30 243.19855 -1.1529874 -1.1529874 -1.1217971 601511.5 -601511.5 + 40 215.13122 -1.1493875 -1.1493875 -1.1217969 602202.36 -602202.36 + 50 187.82673 -1.1458855 -1.1458855 -1.1217966 602860.26 -602860.26 + 60 164.26822 -1.1428639 -1.1428639 -1.1217965 603413.25 -603413.25 + 70 146.65179 -1.1406045 -1.1406045 -1.1217964 603809.35 -603809.35 + 80 136.10769 -1.1392522 -1.1392522 -1.1217964 604022.32 -604022.32 + 90 132.62756 -1.138806 -1.138806 -1.1217964 604053.33 -604053.33 + 100 135.19841 -1.1391358 -1.1391358 -1.1217966 603928.48 -603928.48 +Loop time of 2.19167 on 1 procs for 100 steps with 128 atoms + +Performance: 1.971 ns/day, 12.176 hours/ns, 45.627 timesteps/s +99.2% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.1547 | 2.1547 | 2.1547 | 0.0 | 98.32 +Neigh | 0.033584 | 0.033584 | 0.033584 | 0.0 | 1.53 +Comm | 0.001943 | 0.001943 | 0.001943 | 0.0 | 0.09 +Output | 0.000658 | 0.000658 | 0.000658 | 0.0 | 0.03 +Modify | 0.000365 | 0.000365 | 0.000365 | 0.0 | 0.02 +Other | | 0.000379 | | | 0.02 + +Nlocal: 128.000 ave 128 max 128 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 727.000 ave 727 max 727 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3712.00 ave 3712 max 3712 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 7424.00 ave 7424 max 7424 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7424 +Ave neighs/atom = 58.000000 +Neighbor list builds = 100 +Dangerous builds not checked + +Total wall time: 0:00:02 From a60853cca6c85e0dc6f5626c1d8d47f9b41c5a9d Mon Sep 17 00:00:00 2001 From: jrgissing Date: Sat, 13 Feb 2021 14:39:28 -0500 Subject: [PATCH 068/731] memory leak introduced in recent 'create atoms' feature --- src/USER-REACTION/fix_bond_react.cpp | 14 ++++++++++---- 1 file changed, 10 insertions(+), 4 deletions(-) diff --git a/src/USER-REACTION/fix_bond_react.cpp b/src/USER-REACTION/fix_bond_react.cpp index c4ffbea4fc..1ec29efacd 100755 --- a/src/USER-REACTION/fix_bond_react.cpp +++ b/src/USER-REACTION/fix_bond_react.cpp @@ -2710,7 +2710,7 @@ update molecule IDs, charges, types, special lists and all topology void FixBondReact::update_everything() { - int nlocal; // must be defined after create_atoms + int nlocal = atom->nlocal; // must be redefined after create atoms int *type = atom->type; int **nspecial = atom->nspecial; tagint **special = atom->special; @@ -2722,6 +2722,9 @@ void FixBondReact::update_everything() // used when deleting atoms int ndel,ndelone; int *mark; + int nmark = nlocal; + memory->create(mark,nmark,"bond/react:mark"); + for (int i = 0; i < nmark; i++) mark[i] = 0; tagint *tag = atom->tag; AtomVec *avec = atom->avec; @@ -2783,8 +2786,11 @@ void FixBondReact::update_everything() // mark to-delete atoms nlocal = atom->nlocal; - mark = new int[nlocal]; - for (int i = 0; i < nlocal; i++) mark[i] = 0; + if (nlocal > nmark) { + memory->grow(mark,nlocal,"bond/react:mark"); + for (int i = nmark; i < nlocal; i++) mark[i] = 0; + nmark = nlocal; + } for (int i = 0; i < update_num_mega; i++) { rxnID = update_mega_glove[0][i]; onemol = atom->molecules[unreacted_mol[rxnID]]; @@ -3233,7 +3239,7 @@ void FixBondReact::update_everything() } } } - delete [] mark; + memory->destroy(mark); MPI_Allreduce(&ndelone,&ndel,1,MPI_INT,MPI_SUM,world); From 91f74cf9569f796dad61ec0e5eadb70c492ffac0 Mon Sep 17 00:00:00 2001 From: jrgissing Date: Sat, 13 Feb 2021 20:48:31 +0000 Subject: [PATCH 069/731] permissions! --- src/USER-REACTION/fix_bond_react.cpp | 0 src/USER-REACTION/fix_bond_react.h | 0 2 files changed, 0 insertions(+), 0 deletions(-) mode change 100755 => 100644 src/USER-REACTION/fix_bond_react.cpp mode change 100755 => 100644 src/USER-REACTION/fix_bond_react.h diff --git a/src/USER-REACTION/fix_bond_react.cpp b/src/USER-REACTION/fix_bond_react.cpp old mode 100755 new mode 100644 diff --git a/src/USER-REACTION/fix_bond_react.h b/src/USER-REACTION/fix_bond_react.h old mode 100755 new mode 100644 From 1fc3fe108e3a348a265d98f1ca3cb1188d14c9c3 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Pedro=20Antonio=20Santos=20Fl=C3=B3rez?= Date: Sat, 13 Feb 2021 19:27:29 -0300 Subject: [PATCH 070/731] Update mliap_model.cpp --- src/MLIAP/mliap_model.cpp | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/src/MLIAP/mliap_model.cpp b/src/MLIAP/mliap_model.cpp index 7c62115f54..f738bac5b8 100644 --- a/src/MLIAP/mliap_model.cpp +++ b/src/MLIAP/mliap_model.cpp @@ -189,7 +189,6 @@ void MLIAPModelSimple::read_coeffs(char *coefffilename) } } } - if (comm->me == 0) fclose(fpcoeff); } @@ -281,8 +280,8 @@ void MLIAPModelSimple::read_coeffs(char *coefffilename) ielem++; } } - } - if (comm->me == 0) fclose(fpcoeff); + } + if (comm->me == 0) fclose(fpcoeff); } } From 7584fbb28f6716b445d067cbcc14aed600ebdd2f Mon Sep 17 00:00:00 2001 From: Agilio Padua Date: Mon, 15 Feb 2021 13:34:22 +0100 Subject: [PATCH 071/731] Updating fep examples --- examples/USER/fep/CH4-CF4/bar01/bar01.fep | 5003 ++++++++++++ examples/USER/fep/CH4-CF4/bar01/in.bar01.lmp | 35 +- examples/USER/fep/CH4-CF4/bar01/log.lammps | 7532 +++--------------- examples/USER/fep/CH4-CF4/bar10/bar10.fep | 5003 ++++++++++++ examples/USER/fep/CH4-CF4/bar10/in.bar10.lmp | 35 +- examples/USER/fep/CH4-CF4/bar10/log.lammps | 7532 +++--------------- src/USER-FEP/compute_fep.cpp | 12 +- src/USER-FEP/compute_fep.h | 2 +- src/USER-FEP/fix_adapt_fep.cpp | 2 +- 9 files changed, 12245 insertions(+), 12911 deletions(-) create mode 100644 examples/USER/fep/CH4-CF4/bar01/bar01.fep create mode 100644 examples/USER/fep/CH4-CF4/bar10/bar10.fep diff --git a/examples/USER/fep/CH4-CF4/bar01/bar01.fep b/examples/USER/fep/CH4-CF4/bar01/bar01.fep new file mode 100644 index 0000000000..fdec0d437a --- /dev/null +++ b/examples/USER/fep/CH4-CF4/bar01/bar01.fep @@ -0,0 +1,5003 @@ +# Time-averaged data for fix FEP +# TimeStep c_FEP[1] c_FEP[2] +0 0.677002 0.321229 +100 11.678 3.10997e-09 +200 2.72695 0.0103149 +300 199.767 2.96957e-146 +400 9.36851 1.4969e-07 +500 -1.09335 6.25874 +600 66.6445 2.82177e-49 +700 55.2251 5.8805e-41 +800 33.5018 3.93081e-25 +900 -4.61262 2292.04 +1000 17.2685 2.63138e-13 +1100 14.1926 4.58056e-11 +1200 17.5219 1.72031e-13 +1300 -0.66733 3.06295 +1400 2.48807 0.0153986 +1500 -3.55499 388.823 +1600 -3.44835 325.136 +1700 5.31163 0.000135072 +1800 5.85268 5.45024e-05 +1900 7.99042 1.51046e-06 +2000 18.8175 1.95783e-14 +2100 1.52119 0.077954 +2200 36.1724 4.45609e-27 +2300 -1.02611 5.59121 +2400 5.31637 0.000134002 +2500 795.559 0 +2600 12.4431 8.61768e-10 +2700 5.93083 4.78065e-05 +2800 89.623 5.14178e-66 +2900 -4.01373 839.339 +3000 24.2443 2.17994e-18 +3100 29.7408 2.15918e-22 +3200 28.5695 1.54013e-21 +3300 1.66689 0.0610521 +3400 5.52007 9.52169e-05 +3500 -0.595635 2.71588 +3600 4.94768 0.000248711 +3700 -1.37006 9.95564 +3800 19.8891 3.24435e-15 +3900 16.0446 2.04995e-12 +4000 15.7694 3.25284e-12 +4100 89.5009 6.31033e-66 +4200 32.941 1.00696e-24 +4300 -2.09951 33.8422 +4400 -5.3081 7359.86 +4500 -1.4268 10.9498 +4600 134.883 5.49721e-99 +4700 0.105987 0.837125 +4800 -5.1801 5937.74 +4900 -2.72015 95.8481 +5000 -2.62246 81.3622 +5100 5.60006 8.32616e-05 +5200 10.2588 3.36199e-08 +5300 3.56945 0.00251022 +5400 9.93379 5.79953e-08 +5500 0.290821 0.613962 +5600 -3.01196 156.374 +5700 13.5169 1.42291e-10 +5800 -2.08395 32.9706 +5900 -4.16317 1078.45 +6000 -4.00418 826.003 +6100 -5.67613 13645 +6200 22.2576 6.10468e-17 +6300 17.6079 1.48902e-13 +6400 7.19513 5.73406e-06 +6500 41.274 8.56209e-31 +6600 7.56049 3.10672e-06 +6700 1.98557 0.035772 +6800 0.30797 0.596553 +6900 3.67435 0.00210521 +7000 354.606 4.73272e-259 +7100 189.405 1.05134e-138 +7200 113.184 3.52525e-83 +7300 10.2903 3.18917e-08 +7400 6.87246 9.85204e-06 +7500 4.06342 0.00109614 +7600 72.7127 1.07136e-53 +7700 26.0937 9.79803e-20 +7800 19.6845 4.57289e-15 +7900 16.5217 9.20938e-13 +8000 25.4397 2.93477e-19 +8100 28.7292 1.17832e-21 +8200 6.7585 1.19274e-05 +8300 35.26 2.05915e-26 +8400 -0.702016 3.24644 +8500 9.47218 1.25795e-07 +8600 6.56635 1.64633e-05 +8700 20.1769 2.00203e-15 +8800 1.53715 0.0758941 +8900 -1.34672 9.5733 +9000 -1.40137 10.4925 +9100 29.6322 2.59056e-22 +9200 -1.05304 5.84952 +9300 0.941254 0.206211 +9400 -4.60201 2251.61 +9500 2.34996 0.0194129 +9600 -5.3788 8286.43 +9700 -4.16891 1088.88 +9800 -1.90898 24.5845 +9900 41.8976 3.00788e-31 +10000 -0.469029 2.19624 +10100 -0.73079 3.40697 +10200 -4.95106 4043.63 +10300 -2.35226 51.7114 +10400 4.78667 0.000325826 +10500 -0.304438 1.6664 +10600 -2.62161 81.2463 +10700 8.94771 3.03203e-07 +10800 -2.1013 33.9439 +10900 -1.30191 8.88022 +11000 -3.03549 162.67 +11100 14.2115 4.43773e-11 +11200 9.4881 1.22481e-07 +11300 4.2198 0.000843221 +11400 0.551637 0.396407 +11500 0.384528 0.524659 +11600 6.29738 2.585e-05 +11700 3.8667 0.00152466 +11800 12.2031 1.28906e-09 +11900 10.2093 3.65354e-08 +12000 -0.240988 1.49815 +12100 -0.621507 2.83634 +12200 17.0653 3.69975e-13 +12300 7.31925 4.6563e-06 +12400 -4.35451 1486.58 +12500 22.2768 5.91146e-17 +12600 7.62282 2.79834e-06 +12700 6.56241 1.65725e-05 +12800 1.1508 0.145098 +12900 -4.73666 2822.18 +13000 76.5367 1.75486e-56 +13100 18.6154 2.74768e-14 +13200 14.8483 1.52486e-11 +13300 3.74895 0.0018576 +13400 13.6427 1.15213e-10 +13500 77.2922 4.94191e-57 +13600 -5.27459 6957.51 +13700 21.9407 1.03885e-16 +13800 42.5971 9.30393e-32 +13900 2.7122 0.0105732 +14000 4.59588 0.000448719 +14100 6.10011 3.59885e-05 +14200 38.4009 1.06065e-28 +14300 40.5945 2.67649e-30 +14400 13.2343 2.28575e-10 +14500 3.34418 0.00366282 +14600 15.5146 4.98742e-12 +14700 5.3136 0.000134625 +14800 130.51 8.42671e-96 +14900 25.4273 2.99669e-19 +15000 17.0707 3.66678e-13 +15100 32.9248 1.03461e-24 +15200 1.81106 0.0479369 +15300 -2.90117 129.854 +15400 33.7919 2.41622e-25 +15500 3.7559 0.00183607 +15600 12.0189 1.75561e-09 +15700 31.9473 5.33248e-24 +15800 44.4965 3.84625e-33 +15900 5.87932 5.21207e-05 +16000 -2.70293 93.1204 +16100 84.9602 1.282e-62 +16200 -2.74704 100.272 +16300 0.814533 0.25505 +16400 3.43387 0.00315123 +16500 1.57283 0.0714853 +16600 -2.92805 135.843 +16700 26.3358 6.52799e-20 +16800 -1.46756 11.7246 +16900 32.076 4.29711e-24 +17000 185.829 4.23403e-136 +17100 6.963 8.46381e-06 +17200 -2.33643 50.356 +17300 -4.95206 4050.36 +17400 -4.41548 1646.67 +17500 53.8453 5.95073e-40 +17600 76.1483 3.36675e-56 +17700 23.1409 1.38746e-17 +17800 78.1817 1.1114e-57 +17900 44.3662 4.78561e-33 +18000 -3.91009 705.403 +18100 20.8677 6.28318e-16 +18200 22.9297 1.97721e-17 +18300 -3.67541 475.86 +18400 10.5686 1.99962e-08 +18500 -2.79827 109.269 +18600 65.8554 1.06022e-48 +18700 6.39182 2.20628e-05 +18800 1.91747 0.0401007 +18900 154.179 4.81834e-113 +19000 5.77971 6.15994e-05 +19100 3.31887 0.00382172 +19200 21.017 4.89162e-16 +19300 1.69261 0.058474 +19400 10.8007 1.35479e-08 +19500 33.5748 3.47782e-25 +19600 51.8858 1.59238e-38 +19700 150.209 3.75923e-110 +19800 3.5829 0.00245423 +19900 66.8023 2.1655e-49 +20000 9.5886 1.03481e-07 +20100 319.612 1.47197e-233 +20200 34.4401 8.14575e-26 +20300 8.11662 1.22229e-06 +20400 -4.2005 1148.14 +20500 -6.12185 28818.4 +20600 2.87302 0.00807328 +20700 -1.39763 10.4268 +20800 0.471845 0.453178 +20900 -1.65235 15.9849 +21000 -6.29584 38585 +21100 -5.66535 13400.3 +21200 9.13772 2.20455e-07 +21300 -6.00319 23617.2 +21400 3.94823 0.00132978 +21500 57.0359 2.82005e-42 +21600 37.0043 1.10403e-27 +21700 2.90944 0.00759491 +21800 26.0915 9.83504e-20 +21900 7.38206 4.19071e-06 +22000 0.830473 0.248321 +22100 2.66711 0.0114039 +22200 3.76329 0.00181346 +22300 106.087 5.21905e-78 +22400 -0.837536 4.07504 +22500 0.450976 0.469322 +22600 7.15546 6.12858e-06 +22700 29.7218 2.2292e-22 +22800 3.81416 0.00166511 +22900 133.182 9.52391e-98 +23000 1.13973 0.147818 +23100 45.6626 5.43929e-34 +23200 17.5381 1.67419e-13 +23300 12.5045 7.7748e-10 +23400 15.5176 4.96199e-12 +23500 14.3464 3.53921e-11 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2.0007e-19 +493500 9.02771 2.65129e-07 +493600 128.65 1.90789e-94 +493700 30.4164 6.952e-23 +493800 7.23976 5.32046e-06 +493900 26.5146 4.83639e-20 +494000 155.399 6.22419e-114 +494100 77.2543 5.26605e-57 +494200 82.6052 6.65986e-61 +494300 0.769295 0.275157 +494400 1.19873 0.133888 +494500 3.75915 0.00182607 +494600 22.0213 9.07494e-17 +494700 13.5013 1.4606e-10 +494800 149.417 1.4201e-109 +494900 13.8053 8.77172e-11 +495000 112.693 8.03878e-83 +495100 115.629 5.83831e-85 +495200 11.0823 8.44686e-09 +495300 -4.79673 3121.32 +495400 -1.96299 26.9159 +495500 24.217 2.28193e-18 +495600 -3.99506 813.456 +495700 1.44839 0.088079 +495800 24.7014 1.0125e-18 +495900 277.024 1.55839e-202 +496000 29.171 5.61552e-22 +496100 -0.582216 2.65543 +496200 13.3409 1.9116e-10 +496300 13.9485 6.89844e-11 +496400 34.9885 3.24662e-26 +496500 41.2391 9.07765e-31 +496600 13.2821 2.10947e-10 +496700 7.18686 5.81419e-06 +496800 -3.82441 610.969 +496900 15.6178 4.19418e-12 +497000 6.85848 1.00856e-05 +497100 1.43604 0.089922 +497200 -2.11263 34.5951 +497300 20.0461 2.49318e-15 +497400 -2.60981 79.6533 +497500 -5.47688 9768.23 +497600 -3.62725 438.928 +497700 -2.36929 53.2092 +497800 -2.32857 49.6968 +497900 3.3093 0.00388357 +498000 33.5344 3.7215e-25 +498100 -1.64807 15.8707 +498200 8.99317 2.80942e-07 +498300 4.4549 0.000568428 +498400 0.651903 0.335042 +498500 13.4908 1.48649e-10 +498600 6.80985 1.09429e-05 +498700 4.77602 0.000331699 +498800 3.34856 0.00363603 +498900 -3.2023 215.19 +499000 3.50732 0.00278596 +499100 4.84253 0.000296686 +499200 35.665 1.0438e-26 +499300 33.3382 5.1716e-25 +499400 -3.3223 263.176 +499500 26.159 8.78166e-20 +499600 3.15021 0.00507132 +499700 7.9271 1.67971e-06 +499800 -6.21241 33545.8 +499900 3.6851 0.00206758 +500000 0.0189777 0.968668 diff --git a/examples/USER/fep/CH4-CF4/bar01/in.bar01.lmp b/examples/USER/fep/CH4-CF4/bar01/in.bar01.lmp index 48c4e35b20..140ccf1ece 100644 --- a/examples/USER/fep/CH4-CF4/bar01/in.bar01.lmp +++ b/examples/USER/fep/CH4-CF4/bar01/in.bar01.lmp @@ -32,28 +32,24 @@ pair_coeff 4 4 lj/cut/coul/long 0.0000 1.0000 # Hw Hw pair_coeff 4 5 lj/cut/coul/long 0.0000 1.7792 # Hw Ow pair_coeff 5 5 lj/cut/coul/long 0.1554 3.1655 # Ow Ow -variable nsteps equal 500000 -variable nprint equal ${nsteps}/500 -variable ndump equal ${nsteps}/100 -# variable nrestart equal ${nsteps}/10 - variable temp equal 300.0 variable press equal 1.0 neighbor 2.0 bin -timestep 2.0 +timestep 1.0 velocity all create ${temp} 12345 -thermo_style multi -thermo ${nprint} +fix SHAKE all shake 0.0001 20 0 b 3 a 4 -fix fSHAKE all shake 0.0001 20 ${nprint} b 3 a 4 +fix NPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 -fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 +thermo_style custom step cpu etotal ke pe evdwl ecoul elong temp press vol density +thermo 1000 run 200000 + reset_timestep 0 variable dlambda equal 1.0 @@ -62,28 +58,19 @@ variable dqC equal 0.48*v_dlambda-0.24*(1.0-v_dlambda) variable dqH equal 0.06*(1.0-v_dlambda) variable dqF equal -0.12*v_dlambda -compute cFEP all fep ${temp} & +compute FEP all fep ${temp} & pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl & pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda & atom charge 1 v_dqC & atom charge 2 v_dqH & atom charge 3 v_dqF -fix fFEP all ave/time 1 1 100 c_cFEP[1] c_cFEP[2] file bar01.lmp +fix FEP all ave/time 1 1 100 c_FEP[1] c_FEP[2] file bar01.fep +dump TRAJ all custom 5000 dump.lammpstrj id mol type element xu yu zu +dump_modify TRAJ element C H F H O -# compute cRDF all rdf 100 1 1 -# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector - -# compute cMSD all msd -# fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps - -dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz -dump_modify dCONF element C H F H O - -# restart ${nrestart} restart.*.lmp - -run ${nsteps} +run 500000 # write_restart restart.*.lmp write_data data.*.lmp diff --git a/examples/USER/fep/CH4-CF4/bar01/log.lammps b/examples/USER/fep/CH4-CF4/bar01/log.lammps index 4752f5b653..b937db07a1 100644 --- a/examples/USER/fep/CH4-CF4/bar01/log.lammps +++ b/examples/USER/fep/CH4-CF4/bar01/log.lammps @@ -1,4 +1,6 @@ -LAMMPS (11 Nov 2013) +LAMMPS (24 Dec 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # created by fftool units real @@ -10,23 +12,34 @@ angle_style harmonic special_bonds lj/coul 0.0 0.0 0.5 read_data data.0.lmp - 1 = max bonds/atom - 28 = max angles/atom - orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438) - 2 by 2 by 2 MPI processor grid +Reading data file ... + orthogonal box = (-13.443762 -13.443762 -13.443762) to (13.443762 13.443762 13.443762) + 2 by 2 by 3 MPI processor grid + reading atoms ... 1089 atoms + scanning bonds ... + 1 = max bonds/atom + scanning angles ... + 28 = max angles/atom + reading bonds ... 728 bonds + reading angles ... 388 angles - 8 = max # of 1-2 neighbors - 7 = max # of 1-3 neighbors - 7 = max # of 1-4 neighbors - 8 = max # of special neighbors +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0.5 + special bond factors coul: 0 0 0.5 + 8 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 7 = max # of 1-4 neighbors + 8 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.015 seconds # read_restart restart.*.lmp # reset_timestep 0 pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0 pair_modify tail yes -kspace_style pppm 1.0e-4 +kspace_style pppm 1.0e-5 pair_coeff 1 1 none # C-CF C-CF pair_coeff 1 2 none # C-CF H-D @@ -44,13 +57,6 @@ pair_coeff 4 4 lj/cut/coul/long 0.0000 1.0000 # Hw Hw pair_coeff 4 5 lj/cut/coul/long 0.0000 1.7792 # Hw Ow pair_coeff 5 5 lj/cut/coul/long 0.1554 3.1655 # Ow Ow -variable nsteps equal 500000 -variable nprint equal ${nsteps}/500 -variable nprint equal 500000/500 -variable ndump equal ${nsteps}/100 -variable ndump equal 500000/100 -# variable nrestart equal ${nsteps}/10 - variable temp equal 300.0 variable press equal 1.0 @@ -61,1867 +67,350 @@ timestep 2.0 velocity all create ${temp} 12345 velocity all create 300 12345 -thermo_style multi -thermo ${nprint} +fix SHAKE all shake 0.0001 20 10000 b 3 a 4 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 360 = # of frozen angles + find clusters CPU = 0.001 seconds + +fix NPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 +fix NPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500 +fix NPT all npt temp 300 300 100 iso ${press} ${press} 500 +fix NPT all npt temp 300 300 100 iso 1 ${press} 500 +fix NPT all npt temp 300 300 100 iso 1 1 500 + +thermo_style custom step cpu etotal ke pe evdwl ecoul elong temp press vol density thermo 1000 -fix fSHAKE all shake 0.0001 20 ${nprint} b 3 a 4 -fix fSHAKE all shake 0.0001 20 1000 b 3 a 4 - 0 = # of size 2 clusters - 0 = # of size 3 clusters - 0 = # of size 4 clusters - 360 = # of frozen angles - -fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 300 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 300 100 iso 1 ${press} 500 -fix fNPT all npt temp 300 300 100 iso 1 1 500 - run 200000 PPPM initialization ... - G vector (1/distance) = 0.270213 - grid = 15 15 15 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.30693001 + grid = 24 24 24 stencil order = 5 - estimated absolute RMS force accuracy = 0.0169104 - estimated relative force accuracy = 5.09251e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2744 512 -SHAKE stats (type/ave/delta) on step 0 - 3 1 1.80042e-05 - 4 109.47 0.00132295 -Memory usage per processor = 9.96558 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = 794.3599 KinEng = 972.9364 Temp = 448.3516 -PotEng = -178.5765 E_bond = 0.0000 E_angle = 0.1880 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -201.7235 -E_coul = 19446.1190 E_long = -19423.1600 Press = 1320.4120 -Volume = 19438.0383 -SHAKE stats (type/ave/delta) on step 1000 - 3 0.99992 8.39761e-06 - 4 109.47 0.000690524 ----------------- Step 1000 ----- CPU = 2.4168 (sec) ---------------- -TotEng = -3173.4610 KinEng = 671.9705 Temp = 309.6596 -PotEng = -3845.4315 E_bond = 0.1341 E_angle = 0.4297 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.8097 -E_coul = 15096.0159 E_long = -19647.8208 Press = -306.0005 -Volume = 11532.0427 -SHAKE stats (type/ave/delta) on step 2000 - 3 1.00004 5.86753e-06 - 4 109.47 0.000507613 ----------------- Step 2000 ----- CPU = 5.0955 (sec) ---------------- -TotEng = -3383.4101 KinEng = 640.9076 Temp = 295.3451 -PotEng = -4024.3177 E_bond = 0.2997 E_angle = 0.5443 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.7141 -E_coul = 14930.0516 E_long = -19647.9274 Press = -1716.6583 -Volume = 11151.8732 -SHAKE stats (type/ave/delta) on step 3000 - 3 1.00004 4.2172e-06 - 4 109.47 0.000372413 ----------------- Step 3000 ----- CPU = 7.8085 (sec) ---------------- -TotEng = -3373.2327 KinEng = 618.1199 Temp = 284.8440 -PotEng = -3991.3526 E_bond = 0.3981 E_angle = 0.6602 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.7125 -E_coul = 14928.1913 E_long = -19650.3147 Press = -198.3928 -Volume = 10752.3327 -SHAKE stats (type/ave/delta) on step 4000 - 3 1 6.91034e-06 - 4 109.47 0.000560054 ----------------- Step 4000 ----- CPU = 10.5733 (sec) ---------------- -TotEng = -3314.5882 KinEng = 688.2950 Temp = 317.1823 -PotEng = -4002.8832 E_bond = 0.3510 E_angle = 0.5464 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0465 -E_coul = 14881.3370 E_long = -19650.1641 Press = 284.1459 -Volume = 10935.2627 -SHAKE stats (type/ave/delta) on step 5000 - 3 1.00002 9.40274e-06 - 4 109.47 0.00115559 ----------------- Step 5000 ----- CPU = 13.3394 (sec) ---------------- -TotEng = -3310.0976 KinEng = 661.0995 Temp = 304.6500 -PotEng = -3971.1970 E_bond = 0.1894 E_angle = 1.0053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.0390 -E_coul = 15010.5175 E_long = -19649.9482 Press = -1127.8596 -Volume = 10764.6954 -SHAKE stats (type/ave/delta) on step 6000 - 3 0.999887 7.3016e-06 - 4 109.47 0.000761811 ----------------- Step 6000 ----- CPU = 16.0613 (sec) ---------------- -TotEng = -3312.9643 KinEng = 647.4924 Temp = 298.3795 -PotEng = -3960.4567 E_bond = 0.4837 E_angle = 1.5029 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.4571 -E_coul = 14967.1006 E_long = -19651.0009 Press = -164.4202 -Volume = 10974.1502 -SHAKE stats (type/ave/delta) on step 7000 - 3 1.00002 1.06079e-05 - 4 109.47 0.000928222 ----------------- Step 7000 ----- CPU = 18.8314 (sec) ---------------- -TotEng = -3371.3044 KinEng = 653.6852 Temp = 301.2333 -PotEng = -4024.9896 E_bond = 0.9485 E_angle = 0.6075 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5871 -E_coul = 14839.5343 E_long = -19648.6670 Press = 408.8103 -Volume = 10854.1202 -SHAKE stats (type/ave/delta) on step 8000 - 3 1.00002 3.83259e-06 - 4 109.47 0.000359604 ----------------- Step 8000 ----- CPU = 21.6238 (sec) ---------------- -TotEng = -3379.1628 KinEng = 655.7737 Temp = 302.1957 -PotEng = -4034.9366 E_bond = 0.3241 E_angle = 0.9763 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.4555 -E_coul = 14874.3560 E_long = -19650.0486 Press = -273.9466 -Volume = 10682.3825 -SHAKE stats (type/ave/delta) on step 9000 - 3 1.00003 6.28969e-06 - 4 109.47 0.000500906 ----------------- Step 9000 ----- CPU = 24.4408 (sec) ---------------- -TotEng = -3370.2033 KinEng = 659.5221 Temp = 303.9231 -PotEng = -4029.7254 E_bond = 0.9146 E_angle = 0.8382 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.8931 -E_coul = 14833.9288 E_long = -19647.3001 Press = 153.6914 -Volume = 10968.1971 -SHAKE stats (type/ave/delta) on step 10000 - 3 1.00009 6.67383e-06 - 4 109.47 0.000465216 ----------------- Step 10000 ----- CPU = 27.2003 (sec) ---------------- -TotEng = -3367.2729 KinEng = 663.1267 Temp = 305.5842 -PotEng = -4030.3997 E_bond = 0.8680 E_angle = 0.7494 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6937 -E_coul = 14897.7184 E_long = -19652.4292 Press = -684.6370 -Volume = 10829.3019 -SHAKE stats (type/ave/delta) on step 11000 - 3 1.00014 5.97169e-06 - 4 109.47 0.00057949 ----------------- Step 11000 ----- CPU = 30.0357 (sec) ---------------- -TotEng = -3346.8358 KinEng = 639.4945 Temp = 294.6939 -PotEng = -3986.3303 E_bond = 0.5421 E_angle = 1.6896 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8715 -E_coul = 14920.6744 E_long = -19650.1078 Press = 215.5195 -Volume = 10715.2716 -SHAKE stats (type/ave/delta) on step 12000 - 3 0.99998 5.81321e-06 - 4 109.47 0.000447755 ----------------- Step 12000 ----- CPU = 32.8830 (sec) ---------------- -TotEng = -3367.4938 KinEng = 662.4792 Temp = 305.2858 -PotEng = -4029.9731 E_bond = 0.2354 E_angle = 2.2818 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2973 -E_coul = 14850.8719 E_long = -19648.6595 Press = 84.3965 -Volume = 10780.2885 -SHAKE stats (type/ave/delta) on step 13000 - 3 0.99994 7.67732e-06 - 4 109.47 0.000693151 ----------------- Step 13000 ----- CPU = 35.7128 (sec) ---------------- -TotEng = -3378.7454 KinEng = 647.4192 Temp = 298.3458 -PotEng = -4026.1647 E_bond = 0.4236 E_angle = 1.3929 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.6188 -E_coul = 14849.4088 E_long = -19650.0088 Press = -199.5021 -Volume = 11074.4701 -SHAKE stats (type/ave/delta) on step 14000 - 3 1.00009 4.09448e-06 - 4 109.47 0.000392145 ----------------- Step 14000 ----- CPU = 38.4863 (sec) ---------------- -TotEng = -3325.9679 KinEng = 670.1345 Temp = 308.8135 -PotEng = -3996.1023 E_bond = 0.1410 E_angle = 0.8862 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 676.4532 -E_coul = 14976.8383 E_long = -19650.4210 Press = -1721.9002 -Volume = 11112.7476 -SHAKE stats (type/ave/delta) on step 15000 - 3 0.99993 3.38071e-06 - 4 109.47 0.000368627 ----------------- Step 15000 ----- CPU = 41.2530 (sec) ---------------- -TotEng = -3347.3564 KinEng = 644.0366 Temp = 296.7870 -PotEng = -3991.3930 E_bond = 0.1660 E_angle = 2.2324 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.3886 -E_coul = 14916.6863 E_long = -19647.8663 Press = -166.5033 -Volume = 10803.1706 -SHAKE stats (type/ave/delta) on step 16000 - 3 0.999949 8.03825e-06 - 4 109.47 0.000910732 ----------------- Step 16000 ----- CPU = 43.9875 (sec) ---------------- -TotEng = -3384.4808 KinEng = 640.3449 Temp = 295.0858 -PotEng = -4024.8257 E_bond = 0.5841 E_angle = 1.8837 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2073 -E_coul = 14847.8471 E_long = -19649.3479 Press = 311.7078 -Volume = 10871.4451 -SHAKE stats (type/ave/delta) on step 17000 - 3 0.999811 3.57189e-06 - 4 109.47 0.000384467 ----------------- Step 17000 ----- CPU = 46.7149 (sec) ---------------- -TotEng = -3385.6088 KinEng = 660.3065 Temp = 304.2845 -PotEng = -4045.9153 E_bond = 0.6913 E_angle = 1.3177 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.9917 -E_coul = 14828.4658 E_long = -19652.3818 Press = -280.3319 -Volume = 11108.7517 -SHAKE stats (type/ave/delta) on step 18000 - 3 0.999963 4.79985e-06 - 4 109.47 0.000415286 ----------------- Step 18000 ----- CPU = 49.4727 (sec) ---------------- -TotEng = -3367.8361 KinEng = 636.9236 Temp = 293.5092 -PotEng = -4004.7596 E_bond = 0.3748 E_angle = 2.5246 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.2079 -E_coul = 14855.9718 E_long = -19648.8388 Press = 652.1486 -Volume = 10704.1233 -SHAKE stats (type/ave/delta) on step 19000 - 3 1.00016 1.35601e-05 - 4 109.47 0.000919537 ----------------- Step 19000 ----- CPU = 52.2667 (sec) ---------------- -TotEng = -3344.3781 KinEng = 700.1136 Temp = 322.6286 -PotEng = -4044.4918 E_bond = 0.4489 E_angle = 1.1290 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.6782 -E_coul = 14804.9382 E_long = -19650.6860 Press = 1180.9807 -Volume = 10579.1349 -SHAKE stats (type/ave/delta) on step 20000 - 3 0.999949 3.67546e-06 - 4 109.47 0.000370007 ----------------- Step 20000 ----- CPU = 55.0577 (sec) ---------------- -TotEng = -3403.7356 KinEng = 641.5924 Temp = 295.6607 -PotEng = -4045.3281 E_bond = 0.8364 E_angle = 2.3529 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.5902 -E_coul = 14815.7992 E_long = -19647.9068 Press = 399.2747 -Volume = 10664.7277 -SHAKE stats (type/ave/delta) on step 21000 - 3 1.00004 1.55599e-05 - 4 109.47 0.00163708 ----------------- Step 21000 ----- CPU = 57.8260 (sec) ---------------- -TotEng = -3383.7667 KinEng = 679.0848 Temp = 312.9380 -PotEng = -4062.8515 E_bond = 1.2191 E_angle = 1.1038 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.7192 -E_coul = 14789.6859 E_long = -19649.5796 Press = 493.7127 -Volume = 10905.0488 -SHAKE stats (type/ave/delta) on step 22000 - 3 0.999991 5.06802e-06 - 4 109.47 0.000477234 ----------------- Step 22000 ----- CPU = 60.7001 (sec) ---------------- -TotEng = -3369.1960 KinEng = 640.1332 Temp = 294.9882 -PotEng = -4009.3293 E_bond = 1.2372 E_angle = 2.9675 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.8635 -E_coul = 14864.7386 E_long = -19651.1360 Press = 432.7832 -Volume = 10801.8593 -SHAKE stats (type/ave/delta) on step 23000 - 3 0.999892 3.56016e-06 - 4 109.47 0.000372063 ----------------- Step 23000 ----- CPU = 63.4824 (sec) ---------------- -TotEng = -3328.0471 KinEng = 663.2047 Temp = 305.6201 -PotEng = -3991.2518 E_bond = 0.9703 E_angle = 2.6020 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9611 -E_coul = 14889.9201 E_long = -19648.7054 Press = 402.7994 -Volume = 10936.4721 -SHAKE stats (type/ave/delta) on step 24000 - 3 0.999875 9.93111e-06 - 4 109.47 0.000756403 ----------------- Step 24000 ----- CPU = 66.1934 (sec) ---------------- -TotEng = -3404.6500 KinEng = 610.9833 Temp = 281.5553 -PotEng = -4015.6333 E_bond = 1.2991 E_angle = 2.2083 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.7884 -E_coul = 14859.9229 E_long = -19648.8520 Press = -149.6261 -Volume = 10998.4432 -SHAKE stats (type/ave/delta) on step 25000 - 3 0.999978 7.85233e-06 - 4 109.47 0.000599151 ----------------- Step 25000 ----- CPU = 68.9597 (sec) ---------------- -TotEng = -3401.2798 KinEng = 650.1059 Temp = 299.5839 -PotEng = -4051.3857 E_bond = 0.6169 E_angle = 1.9154 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.5706 -E_coul = 14831.3633 E_long = -19646.8519 Press = -201.5235 -Volume = 10944.0340 -SHAKE stats (type/ave/delta) on step 26000 - 3 0.999947 4.058e-06 - 4 109.47 0.000358875 ----------------- Step 26000 ----- CPU = 71.6483 (sec) ---------------- -TotEng = -3346.1212 KinEng = 646.7948 Temp = 298.0580 -PotEng = -3992.9159 E_bond = 0.7782 E_angle = 1.9610 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.8481 -E_coul = 14946.7729 E_long = -19649.2762 Press = -1149.5862 -Volume = 11104.8054 -SHAKE stats (type/ave/delta) on step 27000 - 3 1.00002 5.4874e-06 - 4 109.47 0.000445182 ----------------- Step 27000 ----- CPU = 74.3133 (sec) ---------------- -TotEng = -3360.3144 KinEng = 682.5656 Temp = 314.5421 -PotEng = -4042.8800 E_bond = 1.0094 E_angle = 2.3488 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.4086 -E_coul = 14833.6536 E_long = -19650.3004 Press = -360.4000 -Volume = 11149.5056 -SHAKE stats (type/ave/delta) on step 28000 - 3 1.00002 4.19584e-06 - 4 109.47 0.000399011 ----------------- Step 28000 ----- CPU = 77.0043 (sec) ---------------- -TotEng = -3343.0219 KinEng = 629.9224 Temp = 290.2829 -PotEng = -3972.9443 E_bond = 1.0915 E_angle = 3.1758 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.2637 -E_coul = 14917.6381 E_long = -19648.1134 Press = 257.1357 -Volume = 10881.2305 -SHAKE stats (type/ave/delta) on step 29000 - 3 1.00007 6.75139e-06 - 4 109.47 0.000831988 ----------------- Step 29000 ----- CPU = 79.6720 (sec) ---------------- -TotEng = -3389.2242 KinEng = 632.8318 Temp = 291.6235 -PotEng = -4022.0560 E_bond = 1.8125 E_angle = 3.1409 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.2595 -E_coul = 14851.7747 E_long = -19649.0436 Press = 244.0048 -Volume = 10829.9822 -SHAKE stats (type/ave/delta) on step 30000 - 3 0.999955 1.08607e-05 - 4 109.47 0.000948592 ----------------- Step 30000 ----- CPU = 82.3543 (sec) ---------------- -TotEng = -3328.6399 KinEng = 665.9400 Temp = 306.8806 -PotEng = -3994.5799 E_bond = 1.2565 E_angle = 3.1171 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1385 -E_coul = 14922.2145 E_long = -19649.3065 Press = -400.7144 -Volume = 10935.9126 -SHAKE stats (type/ave/delta) on step 31000 - 3 1.00007 3.98945e-06 - 4 109.47 0.000346927 ----------------- Step 31000 ----- CPU = 85.0522 (sec) ---------------- -TotEng = -3457.2720 KinEng = 606.3702 Temp = 279.4294 -PotEng = -4063.6422 E_bond = 1.7237 E_angle = 1.9359 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.9102 -E_coul = 14810.6225 E_long = -19651.8345 Press = -530.3692 -Volume = 10968.0595 -SHAKE stats (type/ave/delta) on step 32000 - 3 0.999891 1.03401e-05 - 4 109.47 0.000910353 ----------------- Step 32000 ----- CPU = 87.7271 (sec) ---------------- -TotEng = -3372.7012 KinEng = 638.9879 Temp = 294.4604 -PotEng = -4011.6891 E_bond = 1.2119 E_angle = 2.3380 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.5781 -E_coul = 14885.1272 E_long = -19647.9442 Press = 44.7476 -Volume = 10784.9924 -SHAKE stats (type/ave/delta) on step 33000 - 3 0.999949 4.01676e-06 - 4 109.47 0.000430043 ----------------- Step 33000 ----- CPU = 90.5422 (sec) ---------------- -TotEng = -3380.9680 KinEng = 636.2593 Temp = 293.2030 -PotEng = -4017.2273 E_bond = 0.3389 E_angle = 2.9324 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.6887 -E_coul = 14867.4551 E_long = -19649.6425 Press = -18.3932 -Volume = 10983.9409 -SHAKE stats (type/ave/delta) on step 34000 - 3 1.00009 5.03196e-06 - 4 109.47 0.000430814 ----------------- Step 34000 ----- CPU = 93.3792 (sec) ---------------- -TotEng = -3325.0458 KinEng = 646.7386 Temp = 298.0322 -PotEng = -3971.7844 E_bond = 0.6454 E_angle = 3.2591 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.6284 -E_coul = 14976.3446 E_long = -19649.6619 Press = -811.2501 -Volume = 10774.1621 -SHAKE stats (type/ave/delta) on step 35000 - 3 0.99997 9.18233e-06 - 4 109.47 0.000953649 ----------------- Step 35000 ----- CPU = 96.1776 (sec) ---------------- -TotEng = -3352.0274 KinEng = 654.6466 Temp = 301.6764 -PotEng = -4006.6740 E_bond = 2.3241 E_angle = 1.4591 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4347 -E_coul = 14887.9727 E_long = -19650.8646 Press = 396.3767 -Volume = 10711.5670 -SHAKE stats (type/ave/delta) on step 36000 - 3 0.999942 5.37537e-06 - 4 109.47 0.000548448 ----------------- Step 36000 ----- CPU = 98.9900 (sec) ---------------- -TotEng = -3399.6184 KinEng = 635.2486 Temp = 292.7373 -PotEng = -4034.8670 E_bond = 1.6551 E_angle = 2.4635 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7423 -E_coul = 14834.3543 E_long = -19649.0823 Press = 495.6994 -Volume = 10550.8222 -SHAKE stats (type/ave/delta) on step 37000 - 3 0.999948 9.08136e-06 - 4 109.47 0.000838074 ----------------- Step 37000 ----- CPU = 101.7280 (sec) ---------------- -TotEng = -3362.2709 KinEng = 649.1326 Temp = 299.1353 -PotEng = -4011.4035 E_bond = 0.5302 E_angle = 2.3864 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.2142 -E_coul = 14877.8217 E_long = -19649.3560 Press = -96.9902 -Volume = 11012.8557 -SHAKE stats (type/ave/delta) on step 38000 - 3 1.00001 1.76636e-05 - 4 109.47 0.0012825 ----------------- Step 38000 ----- CPU = 104.4576 (sec) ---------------- -TotEng = -3341.3536 KinEng = 660.3653 Temp = 304.3116 -PotEng = -4001.7189 E_bond = 0.4282 E_angle = 1.6435 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.1118 -E_coul = 14877.8591 E_long = -19647.7615 Press = -67.1179 -Volume = 10863.6938 -SHAKE stats (type/ave/delta) on step 39000 - 3 1.00002 3.93493e-06 - 4 109.47 0.000395962 ----------------- Step 39000 ----- CPU = 107.2260 (sec) ---------------- -TotEng = -3378.4892 KinEng = 655.4168 Temp = 302.0313 -PotEng = -4033.9060 E_bond = 0.6898 E_angle = 1.6754 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.6857 -E_coul = 14921.1039 E_long = -19651.0609 Press = -1389.7187 -Volume = 10836.4474 -SHAKE stats (type/ave/delta) on step 40000 - 3 0.999944 1.12205e-05 - 4 109.47 0.000766062 ----------------- Step 40000 ----- CPU = 109.9824 (sec) ---------------- -TotEng = -3363.0972 KinEng = 629.1753 Temp = 289.9386 -PotEng = -3992.2725 E_bond = 0.8955 E_angle = 2.6122 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.3932 -E_coul = 14950.6016 E_long = -19649.7750 Press = -1005.1010 -Volume = 10972.3492 -SHAKE stats (type/ave/delta) on step 41000 - 3 1.00007 4.17357e-06 - 4 109.47 0.000389426 ----------------- Step 41000 ----- CPU = 112.7292 (sec) ---------------- -TotEng = -3314.9782 KinEng = 649.9645 Temp = 299.5187 -PotEng = -3964.9426 E_bond = 1.1671 E_angle = 1.3853 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.3636 -E_coul = 14923.5347 E_long = -19651.3934 Press = -55.6925 -Volume = 11363.9498 -SHAKE stats (type/ave/delta) on step 42000 - 3 1.00008 6.19551e-06 - 4 109.47 0.000676985 ----------------- Step 42000 ----- CPU = 115.4394 (sec) ---------------- -TotEng = -3321.3781 KinEng = 695.5401 Temp = 320.5210 -PotEng = -4016.9182 E_bond = 0.4987 E_angle = 1.1118 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8696 -E_coul = 14870.4010 E_long = -19648.7993 Press = -43.5313 -Volume = 10976.0618 -SHAKE stats (type/ave/delta) on step 43000 - 3 1.00004 6.46558e-06 - 4 109.47 0.000638551 ----------------- Step 43000 ----- CPU = 118.1796 (sec) ---------------- -TotEng = -3366.6496 KinEng = 619.1090 Temp = 285.2998 -PotEng = -3985.7586 E_bond = 0.4857 E_angle = 2.1756 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.6704 -E_coul = 14962.4339 E_long = -19651.5242 Press = -819.9458 -Volume = 10843.9142 -SHAKE stats (type/ave/delta) on step 44000 - 3 1.00001 4.07317e-06 - 4 109.47 0.00038668 ----------------- Step 44000 ----- CPU = 121.1850 (sec) ---------------- -TotEng = -3302.0413 KinEng = 634.0113 Temp = 292.1671 -PotEng = -3936.0526 E_bond = 1.6622 E_angle = 1.6069 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.8946 -E_coul = 14977.2853 E_long = -19646.5016 Press = 293.4498 -Volume = 10896.8323 -SHAKE stats (type/ave/delta) on step 45000 - 3 0.999961 8.08727e-06 - 4 109.47 0.0006673 ----------------- Step 45000 ----- CPU = 124.0923 (sec) ---------------- -TotEng = -3277.7954 KinEng = 698.6080 Temp = 321.9348 -PotEng = -3976.4034 E_bond = 1.5372 E_angle = 3.6368 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.4451 -E_coul = 14881.2894 E_long = -19650.3119 Press = 1071.8354 -Volume = 10805.7229 -SHAKE stats (type/ave/delta) on step 46000 - 3 0.999857 4.50142e-06 - 4 109.47 0.00039853 ----------------- Step 46000 ----- CPU = 126.9986 (sec) ---------------- -TotEng = -3359.0996 KinEng = 647.0639 Temp = 298.1820 -PotEng = -4006.1634 E_bond = 0.2772 E_angle = 3.1468 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.4289 -E_coul = 14881.9000 E_long = -19651.9163 Press = 619.4437 -Volume = 10558.6068 -SHAKE stats (type/ave/delta) on step 47000 - 3 0.999963 9.66719e-06 - 4 109.47 0.000757561 ----------------- Step 47000 ----- CPU = 129.8873 (sec) ---------------- -TotEng = -3356.1999 KinEng = 673.7485 Temp = 310.4789 -PotEng = -4029.9484 E_bond = 0.8089 E_angle = 2.6166 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.3485 -E_coul = 14867.9580 E_long = -19649.6804 Press = -139.4333 -Volume = 10855.1310 -SHAKE stats (type/ave/delta) on step 48000 - 3 1.00004 7.60562e-06 - 4 109.47 0.000977303 ----------------- Step 48000 ----- CPU = 132.7770 (sec) ---------------- -TotEng = -3396.2579 KinEng = 641.2077 Temp = 295.4834 -PotEng = -4037.4657 E_bond = 1.5940 E_angle = 2.2474 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.8342 -E_coul = 14825.3177 E_long = -19649.4589 Press = 553.2234 -Volume = 10775.0991 -SHAKE stats (type/ave/delta) on step 49000 - 3 1.0001 4.62883e-06 - 4 109.47 0.000404548 ----------------- Step 49000 ----- CPU = 135.6261 (sec) ---------------- -TotEng = -3319.9440 KinEng = 676.0356 Temp = 311.5329 -PotEng = -3995.9796 E_bond = 1.0519 E_angle = 0.6918 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7768 -E_coul = 14894.8110 E_long = -19650.3110 Press = 387.9636 -Volume = 10921.0360 -SHAKE stats (type/ave/delta) on step 50000 - 3 1.00001 6.17783e-06 - 4 109.47 0.000586344 ----------------- Step 50000 ----- CPU = 138.4711 (sec) ---------------- -TotEng = -3435.9184 KinEng = 633.9353 Temp = 292.1321 -PotEng = -4069.8537 E_bond = 1.8374 E_angle = 1.7123 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.5216 -E_coul = 14813.0859 E_long = -19648.0109 Press = -579.3180 -Volume = 10764.6909 -SHAKE stats (type/ave/delta) on step 51000 - 3 0.999977 7.92438e-06 - 4 109.47 0.000808251 ----------------- Step 51000 ----- CPU = 141.3574 (sec) ---------------- -TotEng = -3413.8915 KinEng = 645.5097 Temp = 297.4658 -PotEng = -4059.4013 E_bond = 2.6563 E_angle = 2.0352 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 835.8212 -E_coul = 14750.5410 E_long = -19650.4550 Press = 1309.7353 -Volume = 10760.7834 -SHAKE stats (type/ave/delta) on step 52000 - 3 0.999867 6.05803e-06 - 4 109.47 0.000486437 ----------------- Step 52000 ----- CPU = 144.1738 (sec) ---------------- -TotEng = -3334.4596 KinEng = 679.3648 Temp = 313.0671 -PotEng = -4013.8244 E_bond = 1.2393 E_angle = 1.3960 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.7579 -E_coul = 14879.7899 E_long = -19648.0074 Press = -501.4375 -Volume = 11040.2653 -SHAKE stats (type/ave/delta) on step 53000 - 3 0.99996 1.70716e-05 - 4 109.47 0.00092046 ----------------- Step 53000 ----- CPU = 147.0643 (sec) ---------------- -TotEng = -3429.5493 KinEng = 631.5624 Temp = 291.0386 -PotEng = -4061.1117 E_bond = 0.8827 E_angle = 1.2080 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.9728 -E_coul = 14791.9882 E_long = -19647.1634 Press = 321.4322 -Volume = 10804.3359 -SHAKE stats (type/ave/delta) on step 54000 - 3 1 4.07593e-06 - 4 109.47 0.000355243 ----------------- Step 54000 ----- CPU = 149.9829 (sec) ---------------- -TotEng = -3386.6484 KinEng = 670.2097 Temp = 308.8482 -PotEng = -4056.8581 E_bond = 0.8174 E_angle = 1.7388 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.5717 -E_coul = 14834.4759 E_long = -19651.4618 Press = -297.6565 -Volume = 10841.4686 -SHAKE stats (type/ave/delta) on step 55000 - 3 1.00003 8.42934e-06 - 4 109.47 0.000946109 ----------------- Step 55000 ----- CPU = 152.8374 (sec) ---------------- -TotEng = -3403.7826 KinEng = 644.9823 Temp = 297.2228 -PotEng = -4048.7649 E_bond = 2.2307 E_angle = 1.1697 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7216 -E_coul = 14850.3193 E_long = -19651.2062 Press = -888.8877 -Volume = 10990.1601 -SHAKE stats (type/ave/delta) on step 56000 - 3 1.00006 7.79082e-06 - 4 109.47 0.000707397 ----------------- Step 56000 ----- CPU = 155.5640 (sec) ---------------- -TotEng = -3359.9297 KinEng = 640.9337 Temp = 295.3571 -PotEng = -4000.8634 E_bond = 1.7344 E_angle = 1.1039 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.4523 -E_coul = 14910.7684 E_long = -19649.9225 Press = -151.1419 -Volume = 10752.3379 -SHAKE stats (type/ave/delta) on step 57000 - 3 0.999999 4.62584e-06 - 4 109.47 0.000521351 ----------------- Step 57000 ----- CPU = 158.2547 (sec) ---------------- -TotEng = -3349.9479 KinEng = 662.2341 Temp = 305.1728 -PotEng = -4012.1820 E_bond = 0.6810 E_angle = 1.3930 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.6681 -E_coul = 14890.3943 E_long = -19651.3184 Press = 171.5785 -Volume = 10654.6972 -SHAKE stats (type/ave/delta) on step 58000 - 3 1.00001 4.00894e-06 - 4 109.47 0.000372555 ----------------- Step 58000 ----- CPU = 160.9758 (sec) ---------------- -TotEng = -3369.3870 KinEng = 659.3551 Temp = 303.8461 -PotEng = -4028.7421 E_bond = 0.8622 E_angle = 3.0042 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.6605 -E_coul = 14856.8401 E_long = -19649.1091 Press = 130.7458 -Volume = 10815.2697 -SHAKE stats (type/ave/delta) on step 59000 - 3 1.00002 7.23853e-06 - 4 109.47 0.000604372 ----------------- Step 59000 ----- CPU = 163.7205 (sec) ---------------- -TotEng = -3404.4082 KinEng = 651.0588 Temp = 300.0230 -PotEng = -4055.4670 E_bond = 1.3665 E_angle = 1.1830 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.1164 -E_coul = 14813.6376 E_long = -19651.7706 Press = 127.5496 -Volume = 10903.8337 -SHAKE stats (type/ave/delta) on step 60000 - 3 0.999888 4.19915e-06 - 4 109.47 0.000436824 ----------------- Step 60000 ----- CPU = 166.4542 (sec) ---------------- -TotEng = -3382.7876 KinEng = 654.1730 Temp = 301.4581 -PotEng = -4036.9606 E_bond = 0.7051 E_angle = 1.7830 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.9978 -E_coul = 14836.6317 E_long = -19650.0782 Press = 292.1945 -Volume = 10806.5576 -SHAKE stats (type/ave/delta) on step 61000 - 3 0.999982 1.07484e-05 - 4 109.47 0.000854094 ----------------- Step 61000 ----- CPU = 169.2088 (sec) ---------------- -TotEng = -3381.2498 KinEng = 659.6010 Temp = 303.9594 -PotEng = -4040.8508 E_bond = 1.6513 E_angle = 2.0573 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.5623 -E_coul = 14809.6704 E_long = -19645.7921 Press = 377.0800 -Volume = 10930.4487 -SHAKE stats (type/ave/delta) on step 62000 - 3 1.00007 4.30047e-06 - 4 109.47 0.00036361 ----------------- Step 62000 ----- CPU = 171.9894 (sec) ---------------- -TotEng = -3320.1601 KinEng = 632.6943 Temp = 291.5602 -PotEng = -3952.8544 E_bond = 2.0962 E_angle = 2.1903 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5979 -E_coul = 14962.2498 E_long = -19643.9885 Press = -369.0402 -Volume = 11103.6941 -SHAKE stats (type/ave/delta) on step 63000 - 3 0.999918 9.83593e-06 - 4 109.47 0.000932602 ----------------- Step 63000 ----- CPU = 174.7336 (sec) ---------------- -TotEng = -3337.4269 KinEng = 650.4637 Temp = 299.7488 -PotEng = -3987.8907 E_bond = 1.2610 E_angle = 2.6496 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.1966 -E_coul = 14837.1748 E_long = -19649.1727 Press = 1658.5461 -Volume = 10722.6517 -SHAKE stats (type/ave/delta) on step 64000 - 3 0.99999 7.74085e-06 - 4 109.47 0.000768463 ----------------- Step 64000 ----- CPU = 177.5173 (sec) ---------------- -TotEng = -3358.6724 KinEng = 705.1228 Temp = 324.9369 -PotEng = -4063.7952 E_bond = 1.3879 E_angle = 2.8676 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9038 -E_coul = 14809.0216 E_long = -19648.9761 Press = 406.7476 -Volume = 10616.5291 -SHAKE stats (type/ave/delta) on step 65000 - 3 0.999948 6.89366e-06 - 4 109.47 0.000789255 ----------------- Step 65000 ----- CPU = 180.2964 (sec) ---------------- -TotEng = -3391.0488 KinEng = 627.7760 Temp = 289.2937 -PotEng = -4018.8248 E_bond = 1.3366 E_angle = 2.9929 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0671 -E_coul = 14898.1784 E_long = -19651.3998 Press = -258.0552 -Volume = 10850.6808 -SHAKE stats (type/ave/delta) on step 66000 - 3 0.999956 6.3685e-06 - 4 109.47 0.000606102 ----------------- Step 66000 ----- CPU = 183.0500 (sec) ---------------- -TotEng = -3383.0999 KinEng = 679.8995 Temp = 313.3135 -PotEng = -4062.9994 E_bond = 0.3633 E_angle = 2.6342 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0725 -E_coul = 14846.7785 E_long = -19647.8479 Press = -1005.8343 -Volume = 10972.3527 -SHAKE stats (type/ave/delta) on step 67000 - 3 1.00017 6.57787e-06 - 4 109.47 0.000613258 ----------------- Step 67000 ----- CPU = 185.8954 (sec) ---------------- -TotEng = -3353.8947 KinEng = 658.2153 Temp = 303.3209 -PotEng = -4012.1100 E_bond = 2.6712 E_angle = 3.1294 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.7957 -E_coul = 14833.1073 E_long = -19647.8137 Press = 545.8774 -Volume = 10989.0101 -SHAKE stats (type/ave/delta) on step 68000 - 3 1.00001 4.514e-06 - 4 109.47 0.000359488 ----------------- Step 68000 ----- CPU = 188.6798 (sec) ---------------- -TotEng = -3350.8984 KinEng = 639.4627 Temp = 294.6793 -PotEng = -3990.3612 E_bond = 2.8544 E_angle = 1.7903 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.8208 -E_coul = 14901.2511 E_long = -19648.0777 Press = -83.8077 -Volume = 10893.5459 -SHAKE stats (type/ave/delta) on step 69000 - 3 1.00002 1.12917e-05 - 4 109.47 0.000705476 ----------------- Step 69000 ----- CPU = 191.4314 (sec) ---------------- -TotEng = -3246.2647 KinEng = 702.6268 Temp = 323.7867 -PotEng = -3948.8915 E_bond = 1.6825 E_angle = 4.0544 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.3689 -E_coul = 14963.7093 E_long = -19648.7066 Press = -400.8890 -Volume = 11083.5460 -SHAKE stats (type/ave/delta) on step 70000 - 3 1.00003 9.35205e-06 - 4 109.47 0.000707895 ----------------- Step 70000 ----- CPU = 194.1885 (sec) ---------------- -TotEng = -3386.7428 KinEng = 631.9511 Temp = 291.2177 -PotEng = -4018.6938 E_bond = 1.5313 E_angle = 1.0243 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.9092 -E_coul = 14957.9149 E_long = -19652.0736 Press = -1789.2683 -Volume = 10902.9677 -SHAKE stats (type/ave/delta) on step 71000 - 3 0.999971 5.55138e-06 - 4 109.47 0.000561395 ----------------- Step 71000 ----- CPU = 196.9283 (sec) ---------------- -TotEng = -3336.4513 KinEng = 632.9846 Temp = 291.6940 -PotEng = -3969.4359 E_bond = 3.2303 E_angle = 2.3894 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7047 -E_coul = 14936.6202 E_long = -19648.3805 Press = -156.3203 -Volume = 10973.3467 -SHAKE stats (type/ave/delta) on step 72000 - 3 0.9999 3.7283e-06 - 4 109.47 0.000368366 ----------------- Step 72000 ----- CPU = 199.5996 (sec) ---------------- -TotEng = -3296.3727 KinEng = 667.4197 Temp = 307.5625 -PotEng = -3963.7924 E_bond = 1.9499 E_angle = 3.0013 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.0168 -E_coul = 14924.1918 E_long = -19649.9521 Press = 430.9302 -Volume = 10842.6963 -SHAKE stats (type/ave/delta) on step 73000 - 3 1.00004 5.9219e-06 - 4 109.47 0.000518428 ----------------- Step 73000 ----- CPU = 202.3277 (sec) ---------------- -TotEng = -3337.1473 KinEng = 641.4126 Temp = 295.5778 -PotEng = -3978.5599 E_bond = 1.5541 E_angle = 3.1952 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.9325 -E_coul = 14897.6700 E_long = -19646.9117 Press = 444.6736 -Volume = 10777.6221 -SHAKE stats (type/ave/delta) on step 74000 - 3 0.999985 3.82509e-06 - 4 109.47 0.000370819 ----------------- Step 74000 ----- CPU = 205.0699 (sec) ---------------- -TotEng = -3309.3549 KinEng = 648.8001 Temp = 298.9821 -PotEng = -3958.1550 E_bond = 4.7925 E_angle = 1.3190 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6233 -E_coul = 14954.6990 E_long = -19649.5888 Press = -139.4960 -Volume = 10853.9607 -SHAKE stats (type/ave/delta) on step 75000 - 3 0.999992 6.67303e-06 - 4 109.47 0.000506785 ----------------- Step 75000 ----- CPU = 207.8355 (sec) ---------------- -TotEng = -3341.7735 KinEng = 644.8015 Temp = 297.1395 -PotEng = -3986.5750 E_bond = 0.3758 E_angle = 4.5230 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7155 -E_coul = 14935.4853 E_long = -19650.6746 Press = -519.4890 -Volume = 10928.7043 -SHAKE stats (type/ave/delta) on step 76000 - 3 0.999933 4.77188e-06 - 4 109.47 0.000479001 ----------------- Step 76000 ----- CPU = 210.5895 (sec) ---------------- -TotEng = -3354.5284 KinEng = 631.2817 Temp = 290.9092 -PotEng = -3985.8101 E_bond = 3.5677 E_angle = 2.2053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.2347 -E_coul = 14948.4421 E_long = -19647.2600 Press = -680.0358 -Volume = 10874.1492 -SHAKE stats (type/ave/delta) on step 77000 - 3 1.00004 4.14106e-06 - 4 109.47 0.00036022 ----------------- Step 77000 ----- CPU = 213.3196 (sec) ---------------- -TotEng = -3412.7564 KinEng = 640.9659 Temp = 295.3719 -PotEng = -4053.7223 E_bond = 3.7378 E_angle = 2.6335 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.3268 -E_coul = 14802.2239 E_long = -19650.6442 Press = 277.2008 -Volume = 10848.5689 -SHAKE stats (type/ave/delta) on step 78000 - 3 0.999879 8.79255e-06 - 4 109.47 0.000854441 ----------------- Step 78000 ----- CPU = 216.2703 (sec) ---------------- -TotEng = -3347.5528 KinEng = 653.3922 Temp = 301.0983 -PotEng = -4000.9450 E_bond = 2.9820 E_angle = 3.0379 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0105 -E_coul = 14887.6877 E_long = -19650.6631 Press = 7.4381 -Volume = 10897.5476 -SHAKE stats (type/ave/delta) on step 79000 - 3 0.999962 1.13109e-05 - 4 109.47 0.000860452 ----------------- Step 79000 ----- CPU = 219.1716 (sec) ---------------- -TotEng = -3375.5592 KinEng = 662.2232 Temp = 305.1678 -PotEng = -4037.7824 E_bond = 3.4385 E_angle = 4.1121 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9480 -E_coul = 14854.6416 E_long = -19651.9226 Press = -485.3622 -Volume = 10912.8079 -SHAKE stats (type/ave/delta) on step 80000 - 3 1.00004 6.00974e-06 - 4 109.47 0.000491283 ----------------- Step 80000 ----- CPU = 222.0568 (sec) ---------------- -TotEng = -3376.0841 KinEng = 635.4011 Temp = 292.8075 -PotEng = -4011.4852 E_bond = 1.3102 E_angle = 5.5890 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.4135 -E_coul = 14867.0604 E_long = -19648.8583 Press = -244.3461 -Volume = 10966.3639 -SHAKE stats (type/ave/delta) on step 81000 - 3 1.00003 1.04864e-05 - 4 109.47 0.00169411 ----------------- Step 81000 ----- CPU = 224.9339 (sec) ---------------- -TotEng = -3370.2976 KinEng = 635.6023 Temp = 292.9003 -PotEng = -4005.8999 E_bond = 2.2819 E_angle = 3.2535 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.2046 -E_coul = 14912.1910 E_long = -19648.8309 Press = -782.4998 -Volume = 10989.4040 -SHAKE stats (type/ave/delta) on step 82000 - 3 1.00007 5.59784e-06 - 4 109.47 0.00061806 ----------------- Step 82000 ----- CPU = 227.7844 (sec) ---------------- -TotEng = -3357.3846 KinEng = 643.1764 Temp = 296.3906 -PotEng = -4000.5610 E_bond = 2.6728 E_angle = 4.2017 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.4782 -E_coul = 14895.1308 E_long = -19650.0446 Press = 215.5723 -Volume = 10711.2604 -SHAKE stats (type/ave/delta) on step 83000 - 3 1.00008 5.36005e-06 - 4 109.47 0.000539734 ----------------- Step 83000 ----- CPU = 230.6684 (sec) ---------------- -TotEng = -3363.1649 KinEng = 654.9900 Temp = 301.8346 -PotEng = -4018.1549 E_bond = 1.5317 E_angle = 2.0934 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.1742 -E_coul = 14822.7172 E_long = -19646.6714 Press = 1193.3694 -Volume = 10737.6474 -SHAKE stats (type/ave/delta) on step 84000 - 3 0.999984 4.9772e-06 - 4 109.47 0.000355905 ----------------- Step 84000 ----- CPU = 233.5588 (sec) ---------------- -TotEng = -3336.6346 KinEng = 689.1313 Temp = 317.5677 -PotEng = -4025.7659 E_bond = 3.3958 E_angle = 2.5252 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.4602 -E_coul = 14907.4221 E_long = -19649.5692 Press = -682.5146 -Volume = 10850.9115 -SHAKE stats (type/ave/delta) on step 85000 - 3 0.999985 3.82342e-06 - 4 109.47 0.000342875 ----------------- Step 85000 ----- CPU = 236.4664 (sec) ---------------- -TotEng = -3411.3666 KinEng = 613.7830 Temp = 282.8454 -PotEng = -4025.1496 E_bond = 1.1502 E_angle = 3.6505 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3579 -E_coul = 14903.4636 E_long = -19650.7719 Press = -815.6388 -Volume = 10762.5431 -SHAKE stats (type/ave/delta) on step 86000 - 3 0.999955 4.74437e-06 - 4 109.47 0.000382532 ----------------- Step 86000 ----- CPU = 239.4076 (sec) ---------------- -TotEng = -3282.5722 KinEng = 691.1919 Temp = 318.5172 -PotEng = -3973.7641 E_bond = 2.1555 E_angle = 3.7664 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9124 -E_coul = 14922.8825 E_long = -19649.4810 Press = 54.9749 -Volume = 10985.3709 -SHAKE stats (type/ave/delta) on step 87000 - 3 0.999923 6.15209e-06 - 4 109.47 0.00055769 ----------------- Step 87000 ----- CPU = 242.3708 (sec) ---------------- -TotEng = -3416.3129 KinEng = 613.7221 Temp = 282.8174 -PotEng = -4030.0350 E_bond = 1.5398 E_angle = 1.1978 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.7162 -E_coul = 14865.7806 E_long = -19649.2695 Press = -521.9586 -Volume = 11000.4820 -SHAKE stats (type/ave/delta) on step 88000 - 3 0.99999 1.22992e-05 - 4 109.47 0.000671977 ----------------- Step 88000 ----- CPU = 245.3352 (sec) ---------------- -TotEng = -3331.2454 KinEng = 645.1320 Temp = 297.2918 -PotEng = -3976.3774 E_bond = 2.9724 E_angle = 2.4561 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.2275 -E_coul = 14918.2759 E_long = -19649.3092 Press = 164.9132 -Volume = 10807.6113 -SHAKE stats (type/ave/delta) on step 89000 - 3 1.00005 1.2006e-05 - 4 109.47 0.00101567 ----------------- Step 89000 ----- CPU = 248.3460 (sec) ---------------- -TotEng = -3387.5429 KinEng = 639.3059 Temp = 294.6070 -PotEng = -4026.8488 E_bond = 3.6060 E_angle = 2.4392 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4628 -E_coul = 14878.7285 E_long = -19650.0853 Press = -421.6422 -Volume = 10938.8491 -SHAKE stats (type/ave/delta) on step 90000 - 3 0.999905 9.94658e-06 - 4 109.47 0.00104416 ----------------- Step 90000 ----- CPU = 251.4640 (sec) ---------------- -TotEng = -3364.1194 KinEng = 647.8038 Temp = 298.5230 -PotEng = -4011.9232 E_bond = 2.7988 E_angle = 3.6832 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.0797 -E_coul = 14874.0736 E_long = -19647.5585 Press = -397.4327 -Volume = 10944.2586 -SHAKE stats (type/ave/delta) on step 91000 - 3 1.00007 4.31492e-06 - 4 109.47 0.000374909 ----------------- Step 91000 ----- CPU = 254.5535 (sec) ---------------- -TotEng = -3330.5678 KinEng = 662.4875 Temp = 305.2896 -PotEng = -3993.0552 E_bond = 1.5080 E_angle = 4.8229 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9075 -E_coul = 14875.9409 E_long = -19647.2346 Press = 684.4127 -Volume = 10858.6593 -SHAKE stats (type/ave/delta) on step 92000 - 3 1.00003 9.04154e-06 - 4 109.47 0.000707036 ----------------- Step 92000 ----- CPU = 257.4905 (sec) ---------------- -TotEng = -3380.4738 KinEng = 633.0359 Temp = 291.7176 -PotEng = -4013.5097 E_bond = 3.1039 E_angle = 2.3540 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.6402 -E_coul = 14905.4406 E_long = -19650.0484 Press = -542.0944 -Volume = 10749.8900 -SHAKE stats (type/ave/delta) on step 93000 - 3 1.00002 9.40362e-06 - 4 109.47 0.000686355 ----------------- Step 93000 ----- CPU = 260.5460 (sec) ---------------- -TotEng = -3360.2516 KinEng = 657.9073 Temp = 303.1789 -PotEng = -4018.1589 E_bond = 3.0310 E_angle = 2.6817 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1445 -E_coul = 14870.6026 E_long = -19653.6188 Press = 162.0146 -Volume = 10894.0725 -SHAKE stats (type/ave/delta) on step 94000 - 3 1.00004 5.80928e-06 - 4 109.47 0.00048295 ----------------- Step 94000 ----- CPU = 263.4782 (sec) ---------------- -TotEng = -3352.6329 KinEng = 643.4160 Temp = 296.5010 -PotEng = -3996.0489 E_bond = 1.9616 E_angle = 2.5210 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.2916 -E_coul = 14830.2524 E_long = -19649.0756 Press = 1144.4590 -Volume = 10949.2710 -SHAKE stats (type/ave/delta) on step 95000 - 3 1 4.09883e-06 - 4 109.47 0.000384042 ----------------- Step 95000 ----- CPU = 266.3402 (sec) ---------------- -TotEng = -3314.8833 KinEng = 647.1200 Temp = 298.2079 -PotEng = -3962.0033 E_bond = 1.9567 E_angle = 4.5405 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9078 -E_coul = 14982.3274 E_long = -19650.7357 Press = -667.8640 -Volume = 10975.1492 -SHAKE stats (type/ave/delta) on step 96000 - 3 0.999919 6.39585e-06 - 4 109.47 0.000572493 ----------------- Step 96000 ----- CPU = 269.3079 (sec) ---------------- -TotEng = -3357.9377 KinEng = 661.6580 Temp = 304.9074 -PotEng = -4019.5957 E_bond = 2.9241 E_angle = 2.8534 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.5802 -E_coul = 14846.0837 E_long = -19649.0371 Press = 603.2871 -Volume = 10718.9435 -SHAKE stats (type/ave/delta) on step 97000 - 3 0.99997 6.59077e-06 - 4 109.47 0.000506784 ----------------- Step 97000 ----- CPU = 272.2561 (sec) ---------------- -TotEng = -3412.0397 KinEng = 647.9118 Temp = 298.5728 -PotEng = -4059.9515 E_bond = 1.2696 E_angle = 3.0585 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.0651 -E_coul = 14875.7264 E_long = -19652.0711 Press = -1219.7350 -Volume = 10776.1918 -SHAKE stats (type/ave/delta) on step 98000 - 3 0.999974 5.19579e-06 - 4 109.47 0.000518367 ----------------- Step 98000 ----- CPU = 275.2128 (sec) ---------------- -TotEng = -3337.5021 KinEng = 687.0503 Temp = 316.6087 -PotEng = -4024.5524 E_bond = 1.0996 E_angle = 4.3927 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.7279 -E_coul = 14878.0550 E_long = -19645.8276 Press = 73.3589 -Volume = 10676.8273 -SHAKE stats (type/ave/delta) on step 99000 - 3 1.00003 6.32491e-06 - 4 109.47 0.00063563 ----------------- Step 99000 ----- CPU = 278.2059 (sec) ---------------- -TotEng = -3328.0146 KinEng = 649.9026 Temp = 299.4902 -PotEng = -3977.9172 E_bond = 2.0342 E_angle = 3.1477 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.0845 -E_coul = 14922.6968 E_long = -19647.8804 Press = -539.3975 -Volume = 11096.8854 -SHAKE stats (type/ave/delta) on step 100000 - 3 1 9.75298e-06 - 4 109.47 0.000815577 ----------------- Step 100000 ----- CPU = 281.0617 (sec) ---------------- -TotEng = -3372.9657 KinEng = 640.7649 Temp = 295.2793 -PotEng = -4013.7306 E_bond = 1.9901 E_angle = 1.4999 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.6520 -E_coul = 14854.1126 E_long = -19649.9852 Press = 652.5221 -Volume = 10762.5477 -SHAKE stats (type/ave/delta) on step 101000 - 3 0.999957 9.4617e-06 - 4 109.47 0.000826798 ----------------- Step 101000 ----- CPU = 283.8633 (sec) ---------------- -TotEng = -3428.8050 KinEng = 646.8846 Temp = 298.0994 -PotEng = -4075.6896 E_bond = 2.0604 E_angle = 1.0113 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.2442 -E_coul = 14780.8208 E_long = -19646.8263 Press = 231.2274 -Volume = 10791.2945 -SHAKE stats (type/ave/delta) on step 102000 - 3 0.999975 8.10774e-06 - 4 109.47 0.000620957 ----------------- Step 102000 ----- CPU = 286.7278 (sec) ---------------- -TotEng = -3376.2437 KinEng = 648.1526 Temp = 298.6837 -PotEng = -4024.3964 E_bond = 1.8760 E_angle = 3.3919 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.1823 -E_coul = 14890.4418 E_long = -19649.2884 Press = -657.4331 -Volume = 10968.6098 -SHAKE stats (type/ave/delta) on step 103000 - 3 1.00003 7.10198e-06 - 4 109.47 0.000681074 ----------------- Step 103000 ----- CPU = 289.5867 (sec) ---------------- -TotEng = -3325.1214 KinEng = 678.9594 Temp = 312.8802 -PotEng = -4004.0808 E_bond = 1.7797 E_angle = 3.0403 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3388 -E_coul = 14895.3586 E_long = -19648.5982 Press = 156.7152 -Volume = 10748.7610 -SHAKE stats (type/ave/delta) on step 104000 - 3 1.00014 1.01374e-05 - 4 109.47 0.000846056 ----------------- Step 104000 ----- CPU = 292.4492 (sec) ---------------- -TotEng = -3347.6427 KinEng = 670.4071 Temp = 308.9392 -PotEng = -4018.0499 E_bond = 2.8129 E_angle = 2.7450 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.6453 -E_coul = 14848.0800 E_long = -19648.3331 Press = 603.9939 -Volume = 10637.3459 -SHAKE stats (type/ave/delta) on step 105000 - 3 0.999922 5.08099e-06 - 4 109.47 0.000765992 ----------------- Step 105000 ----- CPU = 295.2946 (sec) ---------------- -TotEng = -3406.5541 KinEng = 633.4420 Temp = 291.9047 -PotEng = -4039.9961 E_bond = 2.3626 E_angle = 2.3578 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.6806 -E_coul = 14803.4188 E_long = -19650.8159 Press = 731.7231 -Volume = 10916.1667 -SHAKE stats (type/ave/delta) on step 106000 - 3 1.00004 1.25529e-05 - 4 109.47 0.00113512 ----------------- Step 106000 ----- CPU = 298.1668 (sec) ---------------- -TotEng = -3348.6269 KinEng = 665.8581 Temp = 306.8429 -PotEng = -4014.4851 E_bond = 2.5254 E_angle = 2.7949 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.0030 -E_coul = 14851.0461 E_long = -19650.8544 Press = 1065.8139 -Volume = 10433.3981 -SHAKE stats (type/ave/delta) on step 107000 - 3 0.999986 5.12199e-06 - 4 109.47 0.000498485 ----------------- Step 107000 ----- CPU = 300.9961 (sec) ---------------- -TotEng = -3296.0658 KinEng = 655.5517 Temp = 302.0934 -PotEng = -3951.6175 E_bond = 1.9895 E_angle = 3.8799 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.4080 -E_coul = 14953.9251 E_long = -19646.8200 Press = 590.2177 -Volume = 10782.1473 -SHAKE stats (type/ave/delta) on step 108000 - 3 0.999919 3.81769e-06 - 4 109.47 0.000350375 ----------------- Step 108000 ----- CPU = 303.8893 (sec) ---------------- -TotEng = -3339.0905 KinEng = 636.8131 Temp = 293.4582 -PotEng = -3975.9036 E_bond = 2.6585 E_angle = 2.1743 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8048 -E_coul = 14917.1857 E_long = -19648.7268 Press = 142.6356 -Volume = 10700.2265 -SHAKE stats (type/ave/delta) on step 109000 - 3 1.00006 7.36672e-06 - 4 109.47 0.000720406 ----------------- Step 109000 ----- CPU = 306.7383 (sec) ---------------- -TotEng = -3354.7671 KinEng = 645.3234 Temp = 297.3800 -PotEng = -4000.0904 E_bond = 1.7741 E_angle = 1.3439 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.0435 -E_coul = 14860.5906 E_long = -19649.8426 Press = 1033.0898 -Volume = 10658.0672 -SHAKE stats (type/ave/delta) on step 110000 - 3 1.00009 8.7851e-06 - 4 109.47 0.000403342 ----------------- Step 110000 ----- CPU = 309.5650 (sec) ---------------- -TotEng = -3354.3889 KinEng = 660.4018 Temp = 304.3285 -PotEng = -4014.7907 E_bond = 0.7675 E_angle = 2.5278 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.5768 -E_coul = 14917.2851 E_long = -19647.9480 Press = -1029.1293 -Volume = 10819.0167 -SHAKE stats (type/ave/delta) on step 111000 - 3 1.00007 6.02659e-06 - 4 109.47 0.000446882 ----------------- Step 111000 ----- CPU = 312.5543 (sec) ---------------- -TotEng = -3389.3768 KinEng = 614.2951 Temp = 283.0814 -PotEng = -4003.6719 E_bond = 0.9468 E_angle = 4.0070 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7441 -E_coul = 14918.5610 E_long = -19650.9309 Press = -352.7793 -Volume = 10735.6075 -SHAKE stats (type/ave/delta) on step 112000 - 3 1.00002 7.13495e-06 - 4 109.47 0.000657047 ----------------- Step 112000 ----- CPU = 315.4121 (sec) ---------------- -TotEng = -3335.8125 KinEng = 650.3959 Temp = 299.7175 -PotEng = -3986.2083 E_bond = 1.2843 E_angle = 2.4963 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.1745 -E_coul = 14908.6166 E_long = -19645.7800 Press = 354.8442 -Volume = 10742.8070 -SHAKE stats (type/ave/delta) on step 113000 - 3 0.999895 3.58812e-06 - 4 109.47 0.000392844 ----------------- Step 113000 ----- CPU = 318.2444 (sec) ---------------- -TotEng = -3351.5024 KinEng = 667.7221 Temp = 307.7018 -PotEng = -4019.2245 E_bond = 2.3475 E_angle = 2.1195 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7820 -E_coul = 14903.5519 E_long = -19651.0254 Press = -1002.1213 -Volume = 11011.3678 -SHAKE stats (type/ave/delta) on step 114000 - 3 0.999968 4.11216e-06 - 4 109.47 0.000358887 ----------------- Step 114000 ----- CPU = 321.0509 (sec) ---------------- -TotEng = -3287.5283 KinEng = 670.4867 Temp = 308.9758 -PotEng = -3958.0150 E_bond = 1.8651 E_angle = 2.8354 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.7148 -E_coul = 14927.3977 E_long = -19648.8280 Press = 797.5779 -Volume = 10680.0542 -SHAKE stats (type/ave/delta) on step 115000 - 3 1.00008 4.89044e-06 - 4 109.47 0.000416198 ----------------- Step 115000 ----- CPU = 323.9390 (sec) ---------------- -TotEng = -3379.3831 KinEng = 663.0737 Temp = 305.5597 -PotEng = -4042.4568 E_bond = 2.0928 E_angle = 2.0543 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2600 -E_coul = 14843.0433 E_long = -19652.9073 Press = -109.5606 -Volume = 10813.7567 -SHAKE stats (type/ave/delta) on step 116000 - 3 0.999949 6.67338e-06 - 4 109.47 0.000442962 ----------------- Step 116000 ----- CPU = 326.7976 (sec) ---------------- -TotEng = -3408.5080 KinEng = 623.1313 Temp = 287.1533 -PotEng = -4031.6393 E_bond = 3.0068 E_angle = 2.1078 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.4326 -E_coul = 14845.7238 E_long = -19649.9104 Press = -51.3049 -Volume = 10937.1065 -SHAKE stats (type/ave/delta) on step 117000 - 3 0.999984 9.78676e-06 - 4 109.47 0.000761257 ----------------- Step 117000 ----- CPU = 329.7154 (sec) ---------------- -TotEng = -3283.5473 KinEng = 661.3339 Temp = 304.7580 -PotEng = -3944.8812 E_bond = 2.1367 E_angle = 3.0330 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.8745 -E_coul = 15010.0507 E_long = -19647.9762 Press = -933.9449 -Volume = 10854.3014 -SHAKE stats (type/ave/delta) on step 118000 - 3 1.00002 1.08563e-05 - 4 109.47 0.000821757 ----------------- Step 118000 ----- CPU = 332.5940 (sec) ---------------- -TotEng = -3296.2547 KinEng = 652.3693 Temp = 300.6269 -PotEng = -3948.6240 E_bond = 1.8071 E_angle = 2.1744 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1554 -E_coul = 14946.1368 E_long = -19647.8977 Press = 488.5647 -Volume = 10917.2500 -SHAKE stats (type/ave/delta) on step 119000 - 3 1.00011 9.19604e-06 - 4 109.47 0.00104005 ----------------- Step 119000 ----- CPU = 335.4722 (sec) ---------------- -TotEng = -3315.2194 KinEng = 669.8728 Temp = 308.6929 -PotEng = -3985.0922 E_bond = 3.3797 E_angle = 3.1031 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1216 -E_coul = 14889.9364 E_long = -19649.6330 Press = 135.2995 -Volume = 11099.6605 -SHAKE stats (type/ave/delta) on step 120000 - 3 0.999958 1.31838e-05 - 4 109.47 0.00075364 ----------------- Step 120000 ----- CPU = 338.4511 (sec) ---------------- -TotEng = -3402.1577 KinEng = 642.9026 Temp = 296.2644 -PotEng = -4045.0603 E_bond = 1.9016 E_angle = 4.4790 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.4532 -E_coul = 14827.6826 E_long = -19649.5768 Press = 253.0993 -Volume = 10684.7272 -SHAKE stats (type/ave/delta) on step 121000 - 3 1.00002 1.31206e-05 - 4 109.47 0.00156765 ----------------- Step 121000 ----- CPU = 341.3753 (sec) ---------------- -TotEng = -3358.2161 KinEng = 661.4761 Temp = 304.8235 -PotEng = -4019.6922 E_bond = 2.0425 E_angle = 4.0841 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1553 -E_coul = 14863.1493 E_long = -19648.1234 Press = 133.5763 -Volume = 10752.8225 -SHAKE stats (type/ave/delta) on step 122000 - 3 0.999976 1.39821e-05 - 4 109.47 0.00146379 ----------------- Step 122000 ----- CPU = 344.3216 (sec) ---------------- -TotEng = -3412.2848 KinEng = 630.4846 Temp = 290.5419 -PotEng = -4042.7694 E_bond = 1.6751 E_angle = 3.0828 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.1837 -E_coul = 14796.2420 E_long = -19650.9529 Press = 1362.4039 -Volume = 10521.9255 -SHAKE stats (type/ave/delta) on step 123000 - 3 1.00003 5.01466e-06 - 4 109.47 0.000477134 ----------------- Step 123000 ----- CPU = 347.4180 (sec) ---------------- -TotEng = -3298.1104 KinEng = 659.8172 Temp = 304.0591 -PotEng = -3957.9276 E_bond = 1.1142 E_angle = 2.0119 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.7336 -E_coul = 14887.2972 E_long = -19647.0845 Press = 1568.8728 -Volume = 10710.7699 -SHAKE stats (type/ave/delta) on step 124000 - 3 0.999967 3.97737e-06 - 4 109.47 0.000389807 ----------------- Step 124000 ----- CPU = 350.3575 (sec) ---------------- -TotEng = -3380.9106 KinEng = 655.9856 Temp = 302.2934 -PotEng = -4036.8962 E_bond = 0.9641 E_angle = 3.1990 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2674 -E_coul = 14834.6126 E_long = -19649.9393 Press = 91.6377 -Volume = 10838.4261 -SHAKE stats (type/ave/delta) on step 125000 - 3 1.00009 5.42587e-06 - 4 109.47 0.000636644 ----------------- Step 125000 ----- CPU = 353.2977 (sec) ---------------- -TotEng = -3310.5518 KinEng = 668.0750 Temp = 307.8644 -PotEng = -3978.6268 E_bond = 1.1085 E_angle = 2.0047 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.6991 -E_coul = 14903.3071 E_long = -19649.7462 Press = 921.0017 -Volume = 10610.5443 -SHAKE stats (type/ave/delta) on step 126000 - 3 0.99995 7.29462e-06 - 4 109.47 0.000745187 ----------------- Step 126000 ----- CPU = 356.1143 (sec) ---------------- -TotEng = -3336.2063 KinEng = 665.9103 Temp = 306.8669 -PotEng = -4002.1165 E_bond = 2.0266 E_angle = 2.9695 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.2295 -E_coul = 14907.1441 E_long = -19649.4863 Press = -163.9683 -Volume = 10951.0163 -SHAKE stats (type/ave/delta) on step 127000 - 3 1.00007 4.30718e-06 - 4 109.47 0.000404014 ----------------- Step 127000 ----- CPU = 358.8681 (sec) ---------------- -TotEng = -3311.0276 KinEng = 691.2990 Temp = 318.5666 -PotEng = -4002.3266 E_bond = 2.8244 E_angle = 2.9947 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5884 -E_coul = 14866.7273 E_long = -19648.4614 Press = 662.3098 -Volume = 10807.4695 -SHAKE stats (type/ave/delta) on step 128000 - 3 0.999982 7.13464e-06 - 4 109.47 0.000597511 ----------------- Step 128000 ----- CPU = 361.7496 (sec) ---------------- -TotEng = -3352.7710 KinEng = 644.6757 Temp = 297.0815 -PotEng = -3997.4468 E_bond = 2.2142 E_angle = 2.2022 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.0954 -E_coul = 14882.7711 E_long = -19648.7296 Press = 363.9664 -Volume = 10888.0054 -SHAKE stats (type/ave/delta) on step 129000 - 3 0.99993 4.0985e-06 - 4 109.47 0.000372172 ----------------- Step 129000 ----- CPU = 364.7123 (sec) ---------------- -TotEng = -3351.8619 KinEng = 641.2956 Temp = 295.5239 -PotEng = -3993.1576 E_bond = 1.6266 E_angle = 2.8503 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.7966 -E_coul = 14834.6614 E_long = -19651.0925 Press = 1127.5247 -Volume = 10791.4772 -SHAKE stats (type/ave/delta) on step 130000 - 3 1.00001 4.08038e-06 - 4 109.47 0.000342904 ----------------- Step 130000 ----- CPU = 367.5316 (sec) ---------------- -TotEng = -3399.6920 KinEng = 646.4035 Temp = 297.8777 -PotEng = -4046.0955 E_bond = 2.3509 E_angle = 3.7676 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.5704 -E_coul = 14839.4612 E_long = -19648.2455 Press = -308.9786 -Volume = 10853.7158 -SHAKE stats (type/ave/delta) on step 131000 - 3 1.00008 4.33291e-06 - 4 109.47 0.000410654 ----------------- Step 131000 ----- CPU = 370.3582 (sec) ---------------- -TotEng = -3344.2868 KinEng = 634.1110 Temp = 292.2131 -PotEng = -3978.3978 E_bond = 1.8194 E_angle = 2.3636 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.8479 -E_coul = 14872.6584 E_long = -19646.0873 Press = 837.2342 -Volume = 10872.9023 -SHAKE stats (type/ave/delta) on step 132000 - 3 0.99995 6.33458e-06 - 4 109.47 0.000485982 ----------------- Step 132000 ----- CPU = 373.2135 (sec) ---------------- -TotEng = -3372.7870 KinEng = 640.2160 Temp = 295.0264 -PotEng = -4013.0029 E_bond = 1.3283 E_angle = 1.9444 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.2831 -E_coul = 14817.0276 E_long = -19649.5864 Press = 1729.0361 -Volume = 10653.4629 -SHAKE stats (type/ave/delta) on step 133000 - 3 0.999927 1.35528e-05 - 4 109.47 0.00156091 ----------------- Step 133000 ----- CPU = 376.0736 (sec) ---------------- -TotEng = -3333.4193 KinEng = 641.8132 Temp = 295.7624 -PotEng = -3975.2325 E_bond = 2.4822 E_angle = 0.8728 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2895 -E_coul = 14936.5572 E_long = -19648.4342 Press = -506.6968 -Volume = 11052.3324 -SHAKE stats (type/ave/delta) on step 134000 - 3 0.999845 7.44533e-06 - 4 109.47 0.000984331 ----------------- Step 134000 ----- CPU = 378.8744 (sec) ---------------- -TotEng = -3428.9523 KinEng = 627.1701 Temp = 289.0145 -PotEng = -4056.1223 E_bond = 1.3941 E_angle = 2.1856 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7932 -E_coul = 14832.3333 E_long = -19647.8285 Press = -105.2403 -Volume = 10744.5576 -SHAKE stats (type/ave/delta) on step 135000 - 3 1.00007 1.3242e-05 - 4 109.47 0.00126451 ----------------- Step 135000 ----- CPU = 381.8629 (sec) ---------------- -TotEng = -3365.7241 KinEng = 661.5519 Temp = 304.8585 -PotEng = -4027.2760 E_bond = 0.9509 E_angle = 2.1174 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3858 -E_coul = 14869.8016 E_long = -19649.5317 Press = -182.0388 -Volume = 10836.7808 -SHAKE stats (type/ave/delta) on step 136000 - 3 1.00003 6.33576e-06 - 4 109.47 0.000487276 ----------------- Step 136000 ----- CPU = 384.6866 (sec) ---------------- -TotEng = -3316.3337 KinEng = 645.5406 Temp = 297.4801 -PotEng = -3961.8743 E_bond = 1.7902 E_angle = 1.6367 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6286 -E_coul = 14928.9169 E_long = -19649.8467 Press = 333.1572 -Volume = 10888.0017 -SHAKE stats (type/ave/delta) on step 137000 - 3 0.999912 1.05831e-05 - 4 109.47 0.00118487 ----------------- Step 137000 ----- CPU = 387.5048 (sec) ---------------- -TotEng = -3415.6512 KinEng = 608.8554 Temp = 280.5747 -PotEng = -4024.5066 E_bond = 1.1703 E_angle = 3.0160 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1438 -E_coul = 14880.5243 E_long = -19648.3611 Press = -477.4920 -Volume = 10809.3650 -SHAKE stats (type/ave/delta) on step 138000 - 3 1.00009 5.60874e-06 - 4 109.47 0.000541721 ----------------- Step 138000 ----- CPU = 390.2782 (sec) ---------------- -TotEng = -3374.5214 KinEng = 643.4511 Temp = 296.5172 -PotEng = -4017.9725 E_bond = 1.6446 E_angle = 3.6487 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.9833 -E_coul = 14869.3790 E_long = -19649.6281 Press = 75.3486 -Volume = 10746.7869 -SHAKE stats (type/ave/delta) on step 139000 - 3 0.99993 4.42581e-06 - 4 109.47 0.000360954 ----------------- Step 139000 ----- CPU = 393.0645 (sec) ---------------- -TotEng = -3438.6783 KinEng = 615.7623 Temp = 283.7575 -PotEng = -4054.4406 E_bond = 3.5905 E_angle = 2.2099 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.9253 -E_coul = 14831.3563 E_long = -19648.5226 Press = -610.8051 -Volume = 10800.6019 -SHAKE stats (type/ave/delta) on step 140000 - 3 1.00004 9.11876e-06 - 4 109.47 0.000732383 ----------------- Step 140000 ----- CPU = 395.8889 (sec) ---------------- -TotEng = -3317.1708 KinEng = 660.0530 Temp = 304.1677 -PotEng = -3977.2239 E_bond = 1.7952 E_angle = 3.1246 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.5720 -E_coul = 14875.9529 E_long = -19649.6686 Press = 780.6966 -Volume = 10879.1498 -SHAKE stats (type/ave/delta) on step 141000 - 3 1.00014 3.76106e-06 - 4 109.47 0.000401348 ----------------- Step 141000 ----- CPU = 398.6401 (sec) ---------------- -TotEng = -3395.2103 KinEng = 633.6753 Temp = 292.0123 -PotEng = -4028.8856 E_bond = 1.2727 E_angle = 2.0187 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.7413 -E_coul = 14882.9956 E_long = -19650.9139 Press = -698.7496 -Volume = 10972.6122 -SHAKE stats (type/ave/delta) on step 142000 - 3 1.00007 4.14381e-06 - 4 109.47 0.000365239 ----------------- Step 142000 ----- CPU = 401.4117 (sec) ---------------- -TotEng = -3366.8351 KinEng = 656.6461 Temp = 302.5977 -PotEng = -4023.4812 E_bond = 0.8123 E_angle = 2.5082 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.6978 -E_coul = 14803.8860 E_long = -19649.3855 Press = 1446.4985 -Volume = 10760.7112 -SHAKE stats (type/ave/delta) on step 143000 - 3 1.00001 5.39374e-06 - 4 109.47 0.000559923 ----------------- Step 143000 ----- CPU = 404.2265 (sec) ---------------- -TotEng = -3318.0999 KinEng = 661.2403 Temp = 304.7149 -PotEng = -3979.3402 E_bond = 1.7063 E_angle = 2.8734 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.3661 -E_coul = 14893.1256 E_long = -19649.4115 Press = 644.5618 -Volume = 10847.7284 -SHAKE stats (type/ave/delta) on step 144000 - 3 0.999926 8.96991e-06 - 4 109.47 0.000826247 ----------------- Step 144000 ----- CPU = 407.1079 (sec) ---------------- -TotEng = -3367.6065 KinEng = 663.7206 Temp = 305.8579 -PotEng = -4031.3271 E_bond = 2.5585 E_angle = 2.9059 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.4973 -E_coul = 14819.5269 E_long = -19652.8157 Press = 807.1259 -Volume = 10844.6772 -SHAKE stats (type/ave/delta) on step 145000 - 3 0.999966 4.72104e-06 - 4 109.47 0.000406895 ----------------- Step 145000 ----- CPU = 409.9807 (sec) ---------------- -TotEng = -3363.1310 KinEng = 647.4227 Temp = 298.3474 -PotEng = -4010.5537 E_bond = 4.2644 E_angle = 1.7813 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.8629 -E_coul = 14865.3827 E_long = -19649.8449 Press = -228.6055 -Volume = 10946.4158 -SHAKE stats (type/ave/delta) on step 146000 - 3 0.999922 5.68648e-06 - 4 109.47 0.000444461 ----------------- Step 146000 ----- CPU = 412.9306 (sec) ---------------- -TotEng = -3388.9402 KinEng = 634.7987 Temp = 292.5299 -PotEng = -4023.7389 E_bond = 1.3428 E_angle = 4.7655 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5848 -E_coul = 14872.2345 E_long = -19650.6665 Press = -407.6983 -Volume = 10897.8798 -SHAKE stats (type/ave/delta) on step 147000 - 3 1.00006 9.06832e-06 - 4 109.47 0.000782622 ----------------- Step 147000 ----- CPU = 415.7935 (sec) ---------------- -TotEng = -3372.5911 KinEng = 648.2524 Temp = 298.7298 -PotEng = -4020.8436 E_bond = 2.3788 E_angle = 2.8823 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3657 -E_coul = 14894.5418 E_long = -19650.0122 Press = -641.1690 -Volume = 10804.9997 -SHAKE stats (type/ave/delta) on step 148000 - 3 1.00005 6.36185e-06 - 4 109.47 0.000489756 ----------------- Step 148000 ----- CPU = 418.6001 (sec) ---------------- -TotEng = -3351.2945 KinEng = 663.4155 Temp = 305.7173 -PotEng = -4014.7101 E_bond = 1.5541 E_angle = 4.2408 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7845 -E_coul = 14895.2332 E_long = -19648.5227 Press = -713.3418 -Volume = 10820.7555 -SHAKE stats (type/ave/delta) on step 149000 - 3 0.999979 3.95698e-06 - 4 109.47 0.000376081 ----------------- Step 149000 ----- CPU = 421.3873 (sec) ---------------- -TotEng = -3346.1959 KinEng = 664.8123 Temp = 306.3609 -PotEng = -4011.0081 E_bond = 3.2804 E_angle = 2.1136 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5986 -E_coul = 14861.5777 E_long = -19651.5784 Press = -11.5196 -Volume = 10882.8894 -SHAKE stats (type/ave/delta) on step 150000 - 3 1.00007 4.16847e-06 - 4 109.47 0.000373606 ----------------- Step 150000 ----- CPU = 424.2702 (sec) ---------------- -TotEng = -3360.9602 KinEng = 626.0637 Temp = 288.5047 -PotEng = -3987.0239 E_bond = 3.3454 E_angle = 2.6133 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.6336 -E_coul = 14893.2132 E_long = -19646.8293 Press = 116.7254 -Volume = 10905.9003 -SHAKE stats (type/ave/delta) on step 151000 - 3 1.00004 1.30514e-05 - 4 109.47 0.00106338 ----------------- Step 151000 ----- CPU = 427.1219 (sec) ---------------- -TotEng = -3357.2064 KinEng = 648.1108 Temp = 298.6645 -PotEng = -4005.3173 E_bond = 2.6087 E_angle = 4.9465 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9291 -E_coul = 14888.8226 E_long = -19647.6241 Press = -435.2689 -Volume = 10956.7062 -SHAKE stats (type/ave/delta) on step 152000 - 3 0.999988 3.63235e-06 - 4 109.47 0.000378773 ----------------- Step 152000 ----- CPU = 429.9736 (sec) ---------------- -TotEng = -3366.6833 KinEng = 640.7018 Temp = 295.2503 -PotEng = -4007.3852 E_bond = 2.5931 E_angle = 4.1481 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 813.0516 -E_coul = 14820.2543 E_long = -19647.4322 Press = 1252.3695 -Volume = 10761.0608 -SHAKE stats (type/ave/delta) on step 153000 - 3 0.99999 1.18265e-05 - 4 109.47 0.00122796 ----------------- Step 153000 ----- CPU = 432.7753 (sec) ---------------- -TotEng = -3308.9375 KinEng = 664.8192 Temp = 306.3641 -PotEng = -3973.7567 E_bond = 1.4978 E_angle = 2.8252 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8637 -E_coul = 14950.9384 E_long = -19646.8818 Press = -158.1065 -Volume = 10718.3716 -SHAKE stats (type/ave/delta) on step 154000 - 3 0.999971 4.90208e-06 - 4 109.47 0.00046577 ----------------- Step 154000 ----- CPU = 435.6352 (sec) ---------------- -TotEng = -3381.6757 KinEng = 629.6654 Temp = 290.1644 -PotEng = -4011.3411 E_bond = 2.0120 E_angle = 2.1582 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.2914 -E_coul = 14886.6181 E_long = -19648.4208 Press = -207.8094 -Volume = 10813.6902 -SHAKE stats (type/ave/delta) on step 155000 - 3 1.00014 9.85129e-06 - 4 109.47 0.000686275 ----------------- Step 155000 ----- CPU = 438.5049 (sec) ---------------- -TotEng = -3308.4686 KinEng = 703.2829 Temp = 324.0891 -PotEng = -4011.7515 E_bond = 3.7407 E_angle = 5.1863 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.2712 -E_coul = 14818.9903 E_long = -19647.9401 Press = 606.6825 -Volume = 10975.1780 -SHAKE stats (type/ave/delta) on step 156000 - 3 1.00001 4.96894e-06 - 4 109.47 0.000504239 ----------------- Step 156000 ----- CPU = 441.5420 (sec) ---------------- -TotEng = -3355.6833 KinEng = 660.7024 Temp = 304.4670 -PotEng = -4016.3857 E_bond = 4.0138 E_angle = 3.9287 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.5701 -E_coul = 14885.6876 E_long = -19649.5860 Press = -443.0860 -Volume = 10935.8670 -SHAKE stats (type/ave/delta) on step 157000 - 3 0.999999 5.84259e-06 - 4 109.47 0.000672126 ----------------- Step 157000 ----- CPU = 444.3503 (sec) ---------------- -TotEng = -3391.9629 KinEng = 626.0699 Temp = 288.5075 -PotEng = -4018.0328 E_bond = 2.4217 E_angle = 4.1145 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.1254 -E_coul = 14834.0988 E_long = -19645.7933 Press = 85.9101 -Volume = 10938.8479 -SHAKE stats (type/ave/delta) on step 158000 - 3 1.00015 1.22356e-05 - 4 109.47 0.00111328 ----------------- Step 158000 ----- CPU = 447.2166 (sec) ---------------- -TotEng = -3270.1383 KinEng = 666.1550 Temp = 306.9797 -PotEng = -3936.2933 E_bond = 7.4240 E_angle = 4.3334 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1171 -E_coul = 14956.0884 E_long = -19648.2562 Press = 719.6416 -Volume = 10778.0284 -SHAKE stats (type/ave/delta) on step 159000 - 3 0.999855 1.06391e-05 - 4 109.47 0.000944476 ----------------- Step 159000 ----- CPU = 449.9883 (sec) ---------------- -TotEng = -3360.7954 KinEng = 642.2085 Temp = 295.9446 -PotEng = -4003.0039 E_bond = 4.5873 E_angle = 4.2517 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0479 -E_coul = 14877.1313 E_long = -19645.0221 Press = -500.8303 -Volume = 10946.5130 -SHAKE stats (type/ave/delta) on step 160000 - 3 1.00002 5.38479e-06 - 4 109.47 0.000465828 ----------------- Step 160000 ----- CPU = 452.8063 (sec) ---------------- -TotEng = -3366.5632 KinEng = 639.1064 Temp = 294.5150 -PotEng = -4005.6696 E_bond = 2.1337 E_angle = 5.7508 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3357 -E_coul = 14854.6193 E_long = -19650.5090 Press = 567.0527 -Volume = 10813.2235 -SHAKE stats (type/ave/delta) on step 161000 - 3 1.00001 6.22225e-06 - 4 109.47 0.000673283 ----------------- Step 161000 ----- CPU = 455.6015 (sec) ---------------- -TotEng = -3405.1737 KinEng = 664.9182 Temp = 306.4097 -PotEng = -4070.0919 E_bond = 3.8302 E_angle = 3.8066 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.2219 -E_coul = 14791.8774 E_long = -19648.8280 Press = 120.9195 -Volume = 10787.8068 -SHAKE stats (type/ave/delta) on step 162000 - 3 0.999781 1.14142e-05 - 4 109.47 0.00137064 ----------------- Step 162000 ----- CPU = 458.4733 (sec) ---------------- -TotEng = -3319.0412 KinEng = 657.5405 Temp = 303.0099 -PotEng = -3976.5818 E_bond = 4.3882 E_angle = 3.1552 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5127 -E_coul = 14920.4579 E_long = -19649.0958 Press = 235.6901 -Volume = 10879.2516 -SHAKE stats (type/ave/delta) on step 163000 - 3 0.999853 4.92631e-06 - 4 109.47 0.000467988 ----------------- Step 163000 ----- CPU = 461.3210 (sec) ---------------- -TotEng = -3322.5029 KinEng = 666.8716 Temp = 307.3099 -PotEng = -3989.3745 E_bond = 3.1016 E_angle = 4.0560 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4231 -E_coul = 14892.4036 E_long = -19648.3588 Press = 352.6104 -Volume = 10767.7260 -SHAKE stats (type/ave/delta) on step 164000 - 3 0.999958 4.84595e-06 - 4 109.47 0.000346712 ----------------- Step 164000 ----- CPU = 464.1309 (sec) ---------------- -TotEng = -3356.7181 KinEng = 642.5990 Temp = 296.1245 -PotEng = -3999.3172 E_bond = 6.2999 E_angle = 3.2443 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.2856 -E_coul = 14831.0204 E_long = -19647.1674 Press = 684.8848 -Volume = 10870.4946 -SHAKE stats (type/ave/delta) on step 165000 - 3 1.00011 4.76015e-06 - 4 109.47 0.000471125 ----------------- Step 165000 ----- CPU = 467.0843 (sec) ---------------- -TotEng = -3400.3435 KinEng = 635.3870 Temp = 292.8011 -PotEng = -4035.7305 E_bond = 2.0425 E_angle = 4.5171 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8586 -E_coul = 14854.8063 E_long = -19649.9549 Press = -14.4934 -Volume = 10781.1342 -SHAKE stats (type/ave/delta) on step 166000 - 3 1.00002 1.05397e-05 - 4 109.47 0.0013096 ----------------- Step 166000 ----- CPU = 469.9978 (sec) ---------------- -TotEng = -3381.5103 KinEng = 661.7364 Temp = 304.9435 -PotEng = -4043.2467 E_bond = 1.7213 E_angle = 3.6799 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7510 -E_coul = 14833.0702 E_long = -19649.4692 Press = -132.8964 -Volume = 10943.7497 -SHAKE stats (type/ave/delta) on step 167000 - 3 1.00003 3.96149e-06 - 4 109.47 0.000354541 ----------------- Step 167000 ----- CPU = 472.9328 (sec) ---------------- -TotEng = -3382.5886 KinEng = 656.3248 Temp = 302.4497 -PotEng = -4038.9134 E_bond = 2.7113 E_angle = 2.7869 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.5403 -E_coul = 14851.9555 E_long = -19646.9075 Press = -535.6958 -Volume = 10988.5721 -SHAKE stats (type/ave/delta) on step 168000 - 3 1 3.86783e-06 - 4 109.47 0.000343873 ----------------- Step 168000 ----- CPU = 475.6888 (sec) ---------------- -TotEng = -3323.8134 KinEng = 674.6785 Temp = 310.9075 -PotEng = -3998.4919 E_bond = 4.2913 E_angle = 2.9879 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4156 -E_coul = 14903.3512 E_long = -19651.5378 Press = 83.6382 -Volume = 10699.6339 -SHAKE stats (type/ave/delta) on step 169000 - 3 1.00006 7.00205e-06 - 4 109.47 0.000699791 ----------------- Step 169000 ----- CPU = 478.5111 (sec) ---------------- -TotEng = -3461.4633 KinEng = 619.4801 Temp = 285.4708 -PotEng = -4080.9434 E_bond = 1.7451 E_angle = 4.7411 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 843.9077 -E_coul = 14717.8319 E_long = -19649.1691 Press = 1229.8643 -Volume = 10781.4914 -SHAKE stats (type/ave/delta) on step 170000 - 3 1 5.39376e-06 - 4 109.47 0.000674067 ----------------- Step 170000 ----- CPU = 481.3298 (sec) ---------------- -TotEng = -3349.5712 KinEng = 665.1564 Temp = 306.5195 -PotEng = -4014.7276 E_bond = 2.3987 E_angle = 5.1528 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.4772 -E_coul = 14879.6861 E_long = -19650.4424 Press = -110.1543 -Volume = 10813.1106 -SHAKE stats (type/ave/delta) on step 171000 - 3 1.00008 4.69246e-06 - 4 109.47 0.000387361 ----------------- Step 171000 ----- CPU = 484.1609 (sec) ---------------- -TotEng = -3407.6162 KinEng = 639.7903 Temp = 294.8302 -PotEng = -4047.4065 E_bond = 1.7437 E_angle = 4.6063 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.2680 -E_coul = 14868.3609 E_long = -19650.3853 Press = -1086.9516 -Volume = 10944.2745 -SHAKE stats (type/ave/delta) on step 172000 - 3 1.00004 7.91088e-06 - 4 109.47 0.00073022 ----------------- Step 172000 ----- CPU = 486.9918 (sec) ---------------- -TotEng = -3323.5308 KinEng = 636.7179 Temp = 293.4144 -PotEng = -3960.2487 E_bond = 5.8167 E_angle = 2.9217 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.8304 -E_coul = 14891.8083 E_long = -19647.6257 Press = 639.0551 -Volume = 11169.6696 -SHAKE stats (type/ave/delta) on step 173000 - 3 1.00005 1.69305e-05 - 4 109.47 0.00113597 ----------------- Step 173000 ----- CPU = 489.8023 (sec) ---------------- -TotEng = -3359.5374 KinEng = 645.9471 Temp = 297.6674 -PotEng = -4005.4846 E_bond = 4.0073 E_angle = 3.9895 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.8045 -E_coul = 14882.2495 E_long = -19650.5353 Press = -148.0193 -Volume = 11054.7705 -SHAKE stats (type/ave/delta) on step 174000 - 3 0.999958 3.48992e-06 - 4 109.47 0.000369613 ----------------- Step 174000 ----- CPU = 492.6193 (sec) ---------------- -TotEng = -3353.2452 KinEng = 685.6374 Temp = 315.9576 -PotEng = -4038.8826 E_bond = 2.6406 E_angle = 4.0627 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.2627 -E_coul = 14873.2560 E_long = -19650.1045 Press = -591.1497 -Volume = 10873.9607 -SHAKE stats (type/ave/delta) on step 175000 - 3 0.999971 3.78085e-06 - 4 109.47 0.000375923 ----------------- Step 175000 ----- CPU = 495.4571 (sec) ---------------- -TotEng = -3361.6846 KinEng = 666.6370 Temp = 307.2018 -PotEng = -4028.3216 E_bond = 5.7084 E_angle = 4.5399 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 817.6078 -E_coul = 14792.7533 E_long = -19648.9311 Press = 1416.1106 -Volume = 10672.7540 -SHAKE stats (type/ave/delta) on step 176000 - 3 1.00002 5.84469e-06 - 4 109.47 0.000513454 ----------------- Step 176000 ----- CPU = 498.3004 (sec) ---------------- -TotEng = -3346.1688 KinEng = 647.1041 Temp = 298.2006 -PotEng = -3993.2729 E_bond = 7.5713 E_angle = 3.5178 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.8986 -E_coul = 14928.8066 E_long = -19652.0672 Press = -628.9236 -Volume = 10995.9604 -SHAKE stats (type/ave/delta) on step 177000 - 3 1.00007 4.44462e-06 - 4 109.47 0.000442066 ----------------- Step 177000 ----- CPU = 501.1011 (sec) ---------------- -TotEng = -3394.1907 KinEng = 660.1516 Temp = 304.2132 -PotEng = -4054.3423 E_bond = 2.5959 E_angle = 5.6859 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.9653 -E_coul = 14788.6648 E_long = -19646.2542 Press = -114.6074 -Volume = 11178.4924 -SHAKE stats (type/ave/delta) on step 178000 - 3 1.00009 1.11355e-05 - 4 109.47 0.000821984 ----------------- Step 178000 ----- CPU = 503.9511 (sec) ---------------- -TotEng = -3331.2139 KinEng = 662.7695 Temp = 305.4195 -PotEng = -3993.9834 E_bond = 3.6704 E_angle = 3.4503 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.4285 -E_coul = 14869.1797 E_long = -19648.7123 Press = 1130.2103 -Volume = 10572.9596 -SHAKE stats (type/ave/delta) on step 179000 - 3 0.999997 4.14248e-06 - 4 109.47 0.000390946 ----------------- Step 179000 ----- CPU = 506.9704 (sec) ---------------- -TotEng = -3341.6872 KinEng = 668.3532 Temp = 307.9926 -PotEng = -4010.0404 E_bond = 2.8992 E_angle = 2.3141 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.3851 -E_coul = 14892.8858 E_long = -19649.5246 Press = -270.9834 -Volume = 10724.1440 -SHAKE stats (type/ave/delta) on step 180000 - 3 1.00011 3.75722e-06 - 4 109.47 0.000379465 ----------------- Step 180000 ----- CPU = 509.8427 (sec) ---------------- -TotEng = -3366.5997 KinEng = 666.9737 Temp = 307.3570 -PotEng = -4033.5734 E_bond = 2.1157 E_angle = 2.5244 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.1644 -E_coul = 14813.8418 E_long = -19651.2197 Press = 623.8128 -Volume = 10762.4335 -SHAKE stats (type/ave/delta) on step 181000 - 3 0.999863 3.70455e-06 - 4 109.47 0.000391085 ----------------- Step 181000 ----- CPU = 512.6390 (sec) ---------------- -TotEng = -3330.8343 KinEng = 635.2548 Temp = 292.7401 -PotEng = -3966.0891 E_bond = 2.7289 E_angle = 4.3942 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.5692 -E_coul = 14966.9904 E_long = -19649.7718 Press = -747.3597 -Volume = 11090.5070 -SHAKE stats (type/ave/delta) on step 182000 - 3 0.999931 1.46646e-05 - 4 109.47 0.00145182 ----------------- Step 182000 ----- CPU = 515.4055 (sec) ---------------- -TotEng = -3344.0330 KinEng = 667.4476 Temp = 307.5753 -PotEng = -4011.4807 E_bond = 3.6664 E_angle = 5.3966 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1396 -E_coul = 14898.0227 E_long = -19649.7061 Press = -567.1677 -Volume = 11044.8466 -SHAKE stats (type/ave/delta) on step 183000 - 3 1.00002 1.18153e-05 - 4 109.47 0.000628352 ----------------- Step 183000 ----- CPU = 518.2471 (sec) ---------------- -TotEng = -3340.1773 KinEng = 665.2160 Temp = 306.5470 -PotEng = -4005.3933 E_bond = 2.1244 E_angle = 6.1628 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.7607 -E_coul = 14925.8553 E_long = -19648.2965 Press = -589.3159 -Volume = 10703.3279 -SHAKE stats (type/ave/delta) on step 184000 - 3 1.00005 8.52875e-06 - 4 109.47 0.000878587 ----------------- Step 184000 ----- CPU = 521.0532 (sec) ---------------- -TotEng = -3271.3435 KinEng = 695.4975 Temp = 320.5014 -PotEng = -3966.8409 E_bond = 3.1405 E_angle = 6.4107 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.9345 -E_coul = 14948.4673 E_long = -19651.7939 Press = -303.0966 -Volume = 10971.5940 -SHAKE stats (type/ave/delta) on step 185000 - 3 0.999964 5.35612e-06 - 4 109.47 0.000509102 ----------------- Step 185000 ----- CPU = 523.8909 (sec) ---------------- -TotEng = -3378.9136 KinEng = 639.0441 Temp = 294.4863 -PotEng = -4017.9577 E_bond = 2.4923 E_angle = 5.7079 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.6160 -E_coul = 14827.1779 E_long = -19647.9517 Press = 314.4065 -Volume = 10918.2679 -SHAKE stats (type/ave/delta) on step 186000 - 3 1.00011 8.69381e-06 - 4 109.47 0.000720818 ----------------- Step 186000 ----- CPU = 526.6461 (sec) ---------------- -TotEng = -3384.6295 KinEng = 662.6576 Temp = 305.3680 -PotEng = -4047.2871 E_bond = 5.9882 E_angle = 5.2242 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.0524 -E_coul = 14787.1593 E_long = -19648.7112 Press = 660.9131 -Volume = 10801.6208 -SHAKE stats (type/ave/delta) on step 187000 - 3 0.999985 1.1111e-05 - 4 109.47 0.00128569 ----------------- Step 187000 ----- CPU = 529.3975 (sec) ---------------- -TotEng = -3325.9669 KinEng = 611.5803 Temp = 281.8304 -PotEng = -3937.5472 E_bond = 2.1214 E_angle = 4.5050 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5919 -E_coul = 14952.5713 E_long = -19650.3367 Press = 636.0016 -Volume = 10829.6709 -SHAKE stats (type/ave/delta) on step 188000 - 3 0.999962 6.23831e-06 - 4 109.47 0.000522223 ----------------- Step 188000 ----- CPU = 532.1564 (sec) ---------------- -TotEng = -3355.3212 KinEng = 648.9006 Temp = 299.0285 -PotEng = -4004.2219 E_bond = 3.8785 E_angle = 5.5144 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7923 -E_coul = 14921.6145 E_long = -19651.0215 Press = -492.9051 -Volume = 10638.0611 -SHAKE stats (type/ave/delta) on step 189000 - 3 1 6.53175e-06 - 4 109.47 0.000566967 ----------------- Step 189000 ----- CPU = 535.0676 (sec) ---------------- -TotEng = -3345.9834 KinEng = 646.4622 Temp = 297.9048 -PotEng = -3992.4457 E_bond = 2.6449 E_angle = 4.5441 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7523 -E_coul = 14906.5084 E_long = -19648.8954 Press = 175.1026 -Volume = 10652.1734 -SHAKE stats (type/ave/delta) on step 190000 - 3 1.00007 1.25712e-05 - 4 109.47 0.000909027 ----------------- Step 190000 ----- CPU = 538.0574 (sec) ---------------- -TotEng = -3389.1440 KinEng = 651.4490 Temp = 300.2028 -PotEng = -4040.5930 E_bond = 1.8689 E_angle = 6.2687 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.9913 -E_coul = 14827.5538 E_long = -19650.2756 Press = 134.3224 -Volume = 10900.1081 -SHAKE stats (type/ave/delta) on step 191000 - 3 0.999947 8.41908e-06 - 4 109.47 0.00126922 ----------------- Step 191000 ----- CPU = 540.9224 (sec) ---------------- -TotEng = -3359.0558 KinEng = 634.0611 Temp = 292.1900 -PotEng = -3993.1168 E_bond = 2.4072 E_angle = 5.8683 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.5481 -E_coul = 14942.8832 E_long = -19647.8237 Press = -1374.8003 -Volume = 11109.3614 -SHAKE stats (type/ave/delta) on step 192000 - 3 1.00001 6.21202e-06 - 4 109.47 0.000460176 ----------------- Step 192000 ----- CPU = 543.7399 (sec) ---------------- -TotEng = -3319.9059 KinEng = 652.8817 Temp = 300.8630 -PotEng = -3972.7876 E_bond = 2.4704 E_angle = 3.5686 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1764 -E_coul = 14928.7105 E_long = -19650.7135 Press = 109.0262 -Volume = 11022.8011 -SHAKE stats (type/ave/delta) on step 193000 - 3 1.00013 5.65861e-06 - 4 109.47 0.000563803 ----------------- Step 193000 ----- CPU = 546.5804 (sec) ---------------- -TotEng = -3295.7079 KinEng = 679.8221 Temp = 313.2778 -PotEng = -3975.5300 E_bond = 4.0844 E_angle = 2.3172 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8100 -E_coul = 14904.1830 E_long = -19647.9246 Press = 455.4750 -Volume = 10782.8661 -SHAKE stats (type/ave/delta) on step 194000 - 3 1.00005 4.98113e-06 - 4 109.47 0.000401885 ----------------- Step 194000 ----- CPU = 549.4132 (sec) ---------------- -TotEng = -3376.7680 KinEng = 641.2472 Temp = 295.5016 -PotEng = -4018.0152 E_bond = 2.3424 E_angle = 5.7868 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.0695 -E_coul = 14877.0642 E_long = -19651.2782 Press = -131.2522 -Volume = 10782.6826 -SHAKE stats (type/ave/delta) on step 195000 - 3 1.00007 1.39987e-05 - 4 109.47 0.00069633 ----------------- Step 195000 ----- CPU = 552.1554 (sec) ---------------- -TotEng = -3362.8654 KinEng = 668.9970 Temp = 308.2893 -PotEng = -4031.8624 E_bond = 4.5424 E_angle = 6.9179 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.4177 -E_coul = 14832.9975 E_long = -19649.7379 Press = 112.0881 -Volume = 10878.7038 -SHAKE stats (type/ave/delta) on step 196000 - 3 1.00004 5.57408e-06 - 4 109.47 0.000583297 ----------------- Step 196000 ----- CPU = 555.0298 (sec) ---------------- -TotEng = -3447.1820 KinEng = 635.9647 Temp = 293.0673 -PotEng = -4083.1467 E_bond = 3.5789 E_angle = 6.0902 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.2675 -E_coul = 14808.8109 E_long = -19650.8941 Press = -1245.3164 -Volume = 11115.2211 -SHAKE stats (type/ave/delta) on step 197000 - 3 0.999949 4.13293e-06 - 4 109.47 0.000396586 ----------------- Step 197000 ----- CPU = 557.8536 (sec) ---------------- -TotEng = -3341.9297 KinEng = 651.8944 Temp = 300.4080 -PotEng = -3993.8240 E_bond = 2.6928 E_angle = 4.4119 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.3438 -E_coul = 14914.2370 E_long = -19647.5095 Press = -207.5553 -Volume = 10753.9797 -SHAKE stats (type/ave/delta) on step 198000 - 3 1.00004 4.33362e-06 - 4 109.47 0.000367114 ----------------- Step 198000 ----- CPU = 560.7260 (sec) ---------------- -TotEng = -3411.6672 KinEng = 641.6373 Temp = 295.6814 -PotEng = -4053.3046 E_bond = 3.6284 E_angle = 3.8985 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0359 -E_coul = 14845.3768 E_long = -19651.2441 Press = -326.6456 -Volume = 10627.0571 -SHAKE stats (type/ave/delta) on step 199000 - 3 1.00009 1.49957e-05 - 4 109.47 0.00115652 ----------------- Step 199000 ----- CPU = 563.5925 (sec) ---------------- -TotEng = -3357.5974 KinEng = 690.3107 Temp = 318.1112 -PotEng = -4047.9081 E_bond = 3.1013 E_angle = 7.4148 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6235 -E_coul = 14855.9536 E_long = -19649.0013 Press = -1028.9898 -Volume = 11071.0615 -SHAKE stats (type/ave/delta) on step 200000 - 3 1 1.12024e-05 - 4 109.47 0.000821831 ----------------- Step 200000 ----- CPU = 566.3962 (sec) ---------------- -TotEng = -3399.9543 KinEng = 641.9649 Temp = 295.8323 -PotEng = -4041.9192 E_bond = 2.8489 E_angle = 3.4732 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.2726 -E_coul = 14801.9373 E_long = -19648.4511 Press = 741.0418 -Volume = 10670.3190 -Loop time of 566.396 on 8 procs for 200000 steps with 1089 atoms + estimated absolute RMS force accuracy = 0.0020317379 + estimated relative force accuracy = 6.1185184e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 5415 1152 +Neighbor list info ... + update every 1 steps, delay 10 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 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/coul/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +SHAKE stats (type/ave/delta/count) on step 0 + 3 1.00000 1.80042e-05 1080 + 4 109.470 0.00132295 360 +Per MPI rank memory allocation (min/avg/max) = 16.58 | 16.58 | 16.58 Mbytes +Step CPU TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Volume Density + 0 0 793.97042 972.9364 -178.96598 -201.63171 22008.569 -21986.091 448.35165 1600.3409 19438.038 0.56189244 + 1000 3.0524152 -3300.1906 639.33427 -3939.5249 711.14216 17658.2 -22309.665 294.62005 -1111.8216 11977.3 0.91189889 + 2000 5.9596115 -3376.7512 662.67942 -4039.4306 787.29505 17487.846 -22315.714 305.37804 361.04539 10987.353 0.99405991 + 3000 9.5989069 -3367.0895 674.07915 -4041.1687 762.29004 17506.546 -22311.008 310.6313 4.5474012 10941.957 0.998184 + 4000 13.678301 -3327.558 663.55668 -3991.1146 714.80658 17605.705 -22312.352 305.7823 -631.05435 10894.956 1.0024903 + 5000 16.761393 -3345.8606 667.87826 -4013.7388 681.8075 17620.962 -22317.478 307.77378 -1676.6373 10973.43 0.99532116 + 6000 19.366334 -3318.2926 658.91807 -3977.2107 730.58607 17599.121 -22308.954 303.64472 -420.21678 10924.207 0.99980588 + 7000 23.198642 -3376.8716 663.27385 -4040.1454 799.25932 17473.804 -22315.508 305.65197 732.39641 10840.255 1.0075489 + 8000 26.798412 -3402.5782 641.21433 -4043.7925 771.5068 17496.547 -22313.738 295.48643 -196.25136 11007.469 0.99224329 + 9000 30.006182 -3367.5417 642.56086 -4010.1026 760.0535 17542.744 -22313.876 296.10694 221.69003 10750.028 1.0160054 +SHAKE stats (type/ave/delta/count) on step 10000 + 3 0.999860 5.22560e-06 1080 + 4 109.470 0.000349863 360 + 10000 33.332087 -3300.4958 657.86363 -3958.3594 740.48383 17610.265 -22310.541 303.15881 755.2296 10618.478 1.0285925 + 11000 37.761676 -3275.4841 677.96856 -3953.4527 726.50278 17626.165 -22308.382 312.42363 -164.89361 10927.678 0.99948831 + 12000 42.119563 -3340.7153 659.41546 -4000.1308 696.22775 17615.655 -22314.175 303.87393 -1207.4608 10921.8 1.0000262 + 13000 46.478634 -3427.6059 620.22914 -4047.8351 709.64878 17552.994 -22312.981 285.81596 -1035.0421 10629.745 1.0275022 + 14000 50.801176 -3337.1829 665.59868 -4002.7816 712.89436 17596.132 -22314.129 306.7233 -845.44525 10967.773 0.99583452 + 15000 55.090407 -3369.9917 654.10052 -4024.0922 742.11955 17546.566 -22314.264 301.42468 -523.56047 10979.235 0.99479489 + 16000 58.89767 -3322.5222 644.56492 -3967.0871 713.31317 17633.773 -22315.906 297.03046 -686.85569 11065.657 0.98702562 + 17000 62.428647 -3355.9317 676.74651 -4032.6782 807.81514 17471.687 -22315.092 311.86048 1058.4779 10831.473 1.0083658 + 18000 66.290523 -3409.2137 642.64581 -4051.8595 808.22839 17451.239 -22314.301 296.14609 384.70944 10978.523 0.99485943 + 19000 70.458013 -3355.0401 676.97131 -4032.0114 813.03521 17468.223 -22315.39 311.96407 1311.7319 10707.331 1.0200569 +SHAKE stats (type/ave/delta/count) on step 20000 + 3 1.00006 1.02101e-05 1080 + 4 109.470 0.00122325 360 + 20000 74.731048 -3370.6418 654.48242 -4025.1242 723.58493 17564.774 -22316.027 301.60067 -976.66463 11031.594 0.99007335 + 21000 78.625733 -3337.2315 670.94119 -4008.1727 737.13639 17562.853 -22309.985 309.18525 -405.66776 11056.013 0.98788659 + 22000 82.985701 -3352.952 635.88521 -3988.8372 817.782 17505.138 -22313.315 293.03065 1380.4337 10821.318 1.0093121 + 23000 87.283302 -3352.6259 646.23879 -3998.8647 735.64683 17574.463 -22312.227 297.80181 -213.3715 10822.232 1.0092268 + 24000 91.59322 -3347.1672 663.12266 -4010.2899 734.92247 17565.022 -22313.287 305.58229 -510.00988 10899.517 1.0020707 + 25000 95.938318 -3334.295 670.2648 -4004.5598 743.10932 17563.691 -22314.69 308.87356 -92.53516 10863.095 1.0054305 + 26000 100.24945 -3332.3033 623.22939 -3955.5327 733.29633 17617.866 -22309.656 287.19855 -218.30865 10821.139 1.0093288 + 27000 103.25291 -3397.5853 640.9491 -4038.5344 840.81977 17429.092 -22309.651 295.3642 1392.9162 10840.781 1.0075 + 28000 107.08249 -3350.2382 645.32304 -3995.5612 782.31247 17533.07 -22314.323 297.37981 513.53439 10833.697 1.0081588 + 29000 111.5622 -3358.342 673.30611 -4031.6482 790.19093 17489.274 -22312.888 310.27506 1169.8887 10536.689 1.0365767 +SHAKE stats (type/ave/delta/count) on step 30000 + 3 1.00013 7.55567e-06 1080 + 4 109.470 0.000842700 360 + 30000 115.97252 -3329.5232 672.47141 -4001.9946 743.30663 17566.093 -22313.105 309.89041 108.25011 10725.435 1.0183351 + 31000 120.15417 -3390.2649 631.44812 -4021.713 784.71951 17502.877 -22311.682 290.98593 246.26171 10968.58 0.99576127 + 32000 124.40512 -3394.2733 641.87685 -4036.1501 788.69399 17486.777 -22312.876 295.79173 427.51303 10754.362 1.015596 + 33000 128.62807 -3341.4213 650.61696 -3992.0382 763.19866 17557.678 -22315.426 299.81938 539.66958 10683.883 1.0222957 + 34000 132.84729 -3394.6827 638.92324 -4033.6059 833.43149 17442.125 -22311.505 294.43064 1703.8485 10609.894 1.0294247 + 35000 137.13932 -3353.2286 643.871 -3997.0996 728.37018 17583.253 -22310.988 296.71068 -691.02081 10908.542 1.0012417 + 36000 141.47578 -3389.1334 648.67956 -4037.813 765.94954 17506.347 -22313.808 298.92658 -92.399079 10758.126 1.0152406 + 37000 145.70863 -3331.1731 662.06342 -3993.2365 770.92855 17540.387 -22307.447 305.09417 293.0151 10972.054 0.99544593 + 38000 149.91894 -3307.7933 662.12554 -3969.9188 723.76332 17615.399 -22314.581 305.1228 -31.307872 10795.711 1.0117062 + 39000 154.22873 -3355.8465 647.19068 -4003.0372 724.59312 17580.227 -22312.351 298.24047 -595.8006 10899.92 1.0020336 +SHAKE stats (type/ave/delta/count) on step 40000 + 3 1.00008 8.84209e-06 1080 + 4 109.470 0.000671425 360 + 40000 158.20398 -3408.0703 631.19833 -4039.2686 717.38559 17552.189 -22311.958 290.87082 -1014.3858 10816.668 1.0097459 + 41000 162.48151 -3380.4405 634.22382 -4014.6643 747.26212 17549.838 -22313.845 292.26504 -220.74439 10885.403 1.00337 + 42000 166.70412 -3333.3329 664.09948 -3997.4324 764.85803 17543.625 -22310.303 306.03244 -50.741753 10949.97 0.9974536 + 43000 170.67086 -3404.9758 657.07514 -4062.051 760.35328 17489.681 -22316.333 302.79546 -183.09643 10890.29 1.0029197 + 44000 174.86851 -3379.7189 634.34344 -4014.0623 715.67512 17582.007 -22314.708 292.32016 -1331.3505 11072.278 0.98643538 + 45000 179.12098 -3384.4398 638.09516 -4022.535 766.72846 17523.366 -22315.313 294.04904 142.66983 10820.725 1.0093674 + 46000 183.36589 -3373.1925 628.94125 -4002.1338 793.21523 17514.385 -22313.379 289.83071 881.83342 10729.237 1.0179742 + 47000 187.65336 -3415.8594 635.16246 -4051.0218 733.09035 17526.131 -22314.396 292.69759 -839.11766 10882.566 1.0036316 + 48000 191.88956 -3416.1115 611.02148 -4027.133 767.59791 17516.905 -22314.579 281.57286 582.79354 10589.076 1.0314485 + 49000 196.14047 -3334.4781 658.09454 -3992.5726 750.17513 17566.764 -22312.348 303.26522 -273.45885 10958.227 0.99670201 +SHAKE stats (type/ave/delta/count) on step 50000 + 3 0.999989 1.04795e-05 1080 + 4 109.470 0.000915881 360 + 50000 200.35086 -3405.7118 605.64998 -4011.3618 773.42607 17528.13 -22316.478 279.09755 292.2708 10705.079 1.0202714 + 51000 204.6379 -3379.2351 634.30654 -4013.5416 801.84546 17494.397 -22314.668 292.30316 1084.201 10702.748 1.0204937 + 52000 208.89012 -3408.8912 646.60828 -4055.4995 821.11248 17434.409 -22314.039 297.97209 1429.1908 10561.348 1.0341565 + 53000 213.0369 -3371.8094 685.05263 -4056.8621 763.79993 17488.921 -22313.641 315.68813 335.45405 10617.033 1.0287325 + 54000 217.33314 -3385.184 640.66045 -4025.8444 704.35334 17580.14 -22315.037 295.23119 -1130.8201 10761.959 1.014879 + 55000 221.60432 -3337.8158 646.66707 -3984.4829 755.50614 17568.423 -22313.028 297.99918 672.32402 10585.372 1.0318094 + 56000 225.84831 -3400.08 647.41048 -4047.4905 789.14544 17475.881 -22315.973 298.34176 350.86357 10811.431 1.0102351 + 57000 230.0239 -3368.1171 656.88455 -4025.0016 805.86838 17476.233 -22312.57 302.70763 955.88072 10858.999 1.0058098 + 58000 234.16652 -3364.6475 639.00442 -4003.652 779.22126 17525.347 -22312.536 294.46805 577.55666 10811.315 1.0102459 + 59000 238.4466 -3429.272 607.81516 -4037.0872 765.32654 17506.917 -22312.715 280.09532 411.99987 10472.985 1.0428819 +SHAKE stats (type/ave/delta/count) on step 60000 + 3 0.999944 3.56212e-06 1080 + 4 109.470 0.000386798 360 + 60000 242.71928 -3360.9785 666.26026 -4027.2387 754.24201 17531.36 -22315.144 307.02818 542.28111 10603.56 1.0300396 + 61000 247.00168 -3358.1045 653.65928 -4011.7637 756.59369 17538.263 -22311.694 301.22135 373.93992 10644.443 1.0260835 + 62000 251.17091 -3359.909 649.1433 -4009.0523 787.53552 17512.023 -22312.266 299.14028 1049.3962 10725.251 1.0183526 + 63000 255.40097 -3357.392 685.89338 -4043.2854 796.93532 17467.119 -22310.815 316.07557 675.58249 10849.21 1.0067172 + 64000 259.75238 -3358.0087 657.77424 -4015.7829 776.96689 17517.589 -22314.348 303.11762 387.97125 10857.08 1.0059875 + 65000 263.8992 -3326.1703 668.29926 -3994.4696 738.59177 17578.043 -22313.995 307.96779 -213.70318 10815.854 1.0098219 + 66000 268.08178 -3400.8505 662.72066 -4063.5712 690.53634 17555.434 -22316.149 305.39704 -1920.4007 10943.02 0.99808708 + 67000 272.13763 -3403.3711 702.8911 -4106.2622 782.92854 17420.512 -22315.187 323.90851 154.05778 10673.694 1.0232715 + 68000 276.29155 -3398.2647 617.28123 -4015.5459 754.60523 17537.212 -22312.634 284.4575 -188.11182 10927.775 0.99947946 + 69000 280.59574 -3337.7745 639.32405 -3977.0985 759.29482 17574.764 -22315.205 294.61534 296.95985 10970.687 0.99557 +SHAKE stats (type/ave/delta/count) on step 70000 + 3 0.999916 4.33243e-06 1080 + 4 109.470 0.000368064 360 + 70000 284.84858 -3328.5722 663.16441 -3991.7366 838.7168 17478.234 -22312.371 305.60153 1858.4053 10730.689 1.0178365 + 71000 288.96982 -3336.8075 632.59462 -3969.4022 721.34557 17618.26 -22313.71 291.51426 -485.12472 10915.202 1.0006307 + 72000 292.86122 -3372.9836 633.94061 -4006.9242 789.81872 17513.962 -22315.329 292.13453 798.73089 10780.247 1.0131574 + 73000 296.0396 -3339.3818 654.51208 -3993.8939 752.75711 17558.613 -22310.988 301.61434 -100.71711 10936.077 0.99872075 + 74000 300.18364 -3379.1308 640.734 -4019.8648 735.38166 17553.706 -22313.875 295.26508 -389.56107 10809.212 1.0104425 + 75000 304.50676 -3381.0184 684.74961 -4065.768 830.524 17411.577 -22313.826 315.5485 1554.9939 10656.731 1.0249003 + 76000 308.77905 -3326.5634 670.98264 -3997.5461 694.27561 17617.307 -22314.657 309.20436 -946.42748 10871.092 1.0046909 + 77000 313.03863 -3384.0803 655.38741 -4039.4677 706.1512 17566.284 -22316.466 302.01771 -1338.0491 11006.129 0.99236405 + 78000 317.25955 -3383.662 629.88433 -4013.5464 768.72095 17523.544 -22313.939 290.2653 307.79497 10890.947 1.0028592 + 79000 321.47464 -3315.5754 652.37691 -3967.9523 737.01221 17599.861 -22313.462 300.6304 -577.60038 11049.18 0.98849752 +SHAKE stats (type/ave/delta/count) on step 80000 + 3 1.00003 8.86345e-06 1080 + 4 109.470 0.000872148 360 + 80000 325.75233 -3346.6562 641.33001 -3987.9862 758.65939 17561.993 -22314.188 295.53973 228.86301 10833.877 1.008142 + 81000 329.95741 -3352.7753 663.88721 -4016.6625 791.65766 17503.003 -22317.392 305.93462 369.53927 10909.866 1.0011201 + 82000 334.21301 -3375.0599 651.60291 -4026.6628 765.87638 17511.155 -22310.336 300.27373 254.52107 10840.431 1.0075325 + 83000 337.96697 -3352.3263 655.52411 -4007.8504 760.55586 17540.869 -22315.553 302.08071 870.50484 10579.945 1.0323387 + 84000 342.10684 -3340.1973 671.65652 -4011.8538 698.30558 17596.471 -22314.185 309.5149 -908.66182 10714.444 1.0193797 + 85000 346.39373 -3336.8023 639.00281 -3975.8051 733.77077 17596.591 -22314.314 294.46731 -330.76692 10916.41 1.0005201 + 86000 350.70137 -3419.7187 652.70466 -4072.4233 746.97823 17489.025 -22316.042 300.78144 -86.981201 10572.153 1.0330995 + 87000 355.05063 -3322.5133 664.41521 -3986.9285 749.03153 17570.293 -22314.196 306.17793 -27.619453 10981.829 0.99455989 + 88000 359.31676 -3345.2094 648.61432 -3993.8237 714.94782 17595.154 -22313.023 298.89651 -1348.3391 11015.613 0.99150963 + 89000 363.71933 -3377.7344 649.88753 -4027.6219 747.8202 17535.391 -22317.657 299.48324 209.96834 10821.465 1.0092983 +SHAKE stats (type/ave/delta/count) on step 90000 + 3 0.999955 1.16511e-05 1080 + 4 109.470 0.000982451 360 + 90000 368.0071 -3363.739 685.48371 -4049.2227 731.54305 17528.508 -22313.641 315.88678 -1241.212 11227.137 0.97282919 + 91000 371.842 -3321.1475 657.76125 -3978.9087 715.68964 17616.034 -22317.973 303.11163 -454.01622 10869.357 1.0048513 + 92000 375.9298 -3323.8803 646.55648 -3970.4368 764.39738 17574.695 -22314.881 297.94822 899.02976 10644.844 1.0260448 + 93000 379.99379 -3401.0218 633.06957 -4034.0914 729.87916 17548.092 -22315.948 291.73313 -353.41692 10676.061 1.0230447 + 94000 384.27653 -3374.2231 624.8233 -3999.0464 753.96264 17557.057 -22313.546 287.93306 -461.12729 11042.685 0.98907892 + 95000 388.60609 -3298.6684 667.59331 -3966.2617 738.81741 17606.028 -22315.582 307.64248 114.43443 11008.107 0.99218574 + 96000 392.99546 -3378.3706 629.59222 -4007.9629 787.41575 17512.317 -22312.414 290.13069 747.53444 10733.563 1.0175639 + 97000 396.65142 -3380.722 653.28601 -4034.008 822.07512 17454.463 -22316.475 301.04934 1198.774 10796.804 1.0116037 + 98000 400.75568 -3355.6986 642.73642 -3998.435 780.62516 17534.056 -22317.454 296.18784 738.61094 10863.69 1.0053754 + 99000 405.00264 -3320.635 669.73874 -3990.3737 808.22188 17513.709 -22317.139 308.63114 1342.8637 10804.108 1.0109198 +SHAKE stats (type/ave/delta/count) on step 100000 + 3 0.999907 5.53748e-06 1080 + 4 109.470 0.000492243 360 + 100000 409.1613 -3379.1288 637.07131 -4016.2001 809.21588 17483.868 -22315.827 293.57723 1123.6879 10731.487 1.0177608 + 101000 413.41952 -3326.3461 645.6819 -3972.028 716.45813 17621.375 -22316.344 297.54519 -770.02399 10894.216 1.0025583 + 102000 417.66489 -3356.1916 646.87936 -4003.071 784.47825 17518.631 -22314.921 298.09701 1098.5509 10574.686 1.0328522 + 103000 421.7786 -3381.419 647.40035 -4028.8194 766.61764 17513.229 -22313.354 298.33709 128.84441 10747.346 1.016259 + 104000 425.99381 -3387.7396 649.99684 -4037.7365 772.20763 17499.733 -22312.532 299.53361 218.37699 10665.363 1.0240708 + 105000 430.20474 -3412.4805 625.33306 -4037.8136 779.45315 17494.366 -22317.374 288.16797 -51.302187 10989.368 0.99387761 + 106000 434.50313 -3370.9314 633.14882 -4004.0802 705.76397 17602.705 -22316.918 291.76966 -1125.509 10788.972 1.0123381 + 107000 438.72955 -3375.706 644.89735 -4020.6033 774.12045 17515.57 -22314.252 297.18365 208.48181 10894.481 1.0025339 + 108000 442.4809 -3392.3969 625.01762 -4017.4146 725.2119 17564.769 -22314.484 288.02261 -656.03057 10777.962 1.0133722 + 109000 445.7543 -3336.9327 642.73182 -3979.6645 727.34604 17604.163 -22314.927 296.18572 -169.73379 10734.66 1.0174599 +SHAKE stats (type/ave/delta/count) on step 110000 + 3 0.999958 1.46068e-05 1080 + 4 109.470 0.00156608 360 + 110000 449.76456 -3418.9203 630.67977 -4049.6001 725.16294 17529.612 -22311.465 290.63186 -841.70585 10685.715 1.0221203 + 111000 454.0913 -3338.4518 681.72996 -4020.1818 751.77956 17536.175 -22314.67 314.15697 298.68303 10733.342 1.0175849 + 112000 458.22548 -3321.2259 647.05007 -3968.276 780.81855 17553.28 -22310.439 298.17567 768.50566 10871.395 1.0046628 + 113000 462.51406 -3324.0148 665.85949 -3989.8743 711.73891 17605.12 -22316.797 306.84349 -358.01643 10722.717 1.0185932 + 114000 466.68553 -3411.8415 647.10972 -4058.9512 723.99812 17526.441 -22315.297 298.20316 -832.10711 10723.232 1.0185443 + 115000 471.02203 -3389.5568 690.55297 -4080.1097 805.58046 17425.555 -22315.281 318.22282 761.17043 10648.749 1.0256685 + 116000 475.27169 -3330.3085 680.58102 -4010.8895 681.99802 17617.744 -22315.784 313.62751 -1537.4523 10979.175 0.99480032 + 117000 479.52084 -3388.8848 675.01295 -4063.8977 802.81085 17436.83 -22312.953 311.06162 656.53075 10728.845 1.0180114 + 118000 483.68493 -3380.7744 644.08813 -4024.8625 742.41248 17541.86 -22313.739 296.81074 124.31252 10681.443 1.0225292 + 119000 488.01352 -3305.1595 670.78451 -3975.944 742.15081 17588.281 -22314.243 309.11305 -92.347717 10995.422 0.99333037 +SHAKE stats (type/ave/delta/count) on step 120000 + 3 1.00000 4.74106e-06 1080 + 4 109.470 0.000497983 360 + 120000 492.17518 -3377.274 635.63503 -4012.909 745.55355 17549.943 -22315.962 292.91536 149.87249 10763.401 1.0147431 + 121000 496.42477 -3401.5208 622.49295 -4024.0138 727.0491 17554.872 -22314.298 286.85918 -891.63088 10808.157 1.0105411 + 122000 500.57298 -3372.4346 630.32765 -4002.7622 749.7983 17553.66 -22313.201 290.4696 181.07348 10618.033 1.0286356 + 123000 503.74827 -3340.5839 627.7153 -3968.2992 771.62853 17567.616 -22313.608 289.26576 622.10207 10868.665 1.0049153 + 124000 507.56519 -3342.7999 658.51076 -4001.3106 750.53325 17552.867 -22313.913 303.45702 79.26187 10700.54 1.0207043 + 125000 511.80209 -3373.7279 637.05181 -4010.7797 747.33446 17550.331 -22314.248 293.56824 -310.46759 11002.744 0.99266937 + 126000 515.96011 -3369.0202 663.09514 -4032.1154 749.49654 17529.437 -22317.421 305.56961 -167.7698 10729.731 1.0179274 + 127000 520.37414 -3338.8148 629.15621 -3967.971 757.92059 17574.534 -22310.425 289.92977 398.94657 10799.735 1.0113291 + 128000 524.72468 -3391.1894 647.92004 -4039.1094 776.29355 17493.662 -22317.201 298.57657 257.64635 10759.364 1.0151238 + 129000 529.08384 -3427.856 629.84651 -4057.7025 812.19617 17440.237 -22316.371 290.24787 547.30215 10956.976 0.99681584 +SHAKE stats (type/ave/delta/count) on step 130000 + 3 0.999991 5.26714e-06 1080 + 4 109.470 0.000420678 360 + 130000 533.45405 -3404.5935 639.62949 -4044.223 806.81825 17457.361 -22315.36 294.7561 710.92096 10846.002 1.007015 + 131000 537.88579 -3309.051 654.61335 -3963.6644 753.85956 17590.32 -22315.303 301.66101 737.95758 10648.344 1.0257076 + 132000 542.17777 -3304.5124 686.06059 -3990.573 716.05037 17599.685 -22312.743 316.15263 -479.34389 11016.27 0.99145057 + 133000 546.48513 -3350.4459 647.00954 -3997.4554 759.95988 17550.822 -22314.965 298.157 90.953212 10847.988 1.0068307 + 134000 550.75368 -3310.4268 654.84748 -3965.2743 678.00057 17663.388 -22312.621 301.7689 -1371.0638 11136.216 0.98077178 + 135000 555.02274 -3324.4348 633.35139 -3957.7862 704.56813 17644.762 -22314.734 291.863 -729.39171 10919.669 1.0002214 + 136000 559.33736 -3385.8694 636.62525 -4022.4946 731.46602 17555.04 -22315.172 293.37167 -412.08521 10851.285 1.0065247 + 137000 563.44175 -3306.6364 652.70971 -3959.3461 783.91194 17565.839 -22314.436 300.78376 799.07297 10813.32 1.0100586 + 138000 567.5057 -3352.8506 644.09762 -3996.9482 764.69817 17545.799 -22315.219 296.81512 -51.958642 11058.722 0.98764455 + 139000 571.46725 -3374.4739 673.9423 -4048.4162 802.03336 17455.899 -22313.903 310.56824 730.0661 10920.81 1.0001169 +SHAKE stats (type/ave/delta/count) on step 140000 + 3 0.999970 6.84818e-06 1080 + 4 109.470 0.000601798 360 + 140000 575.30027 -3331.9174 667.09072 -3999.0081 718.54881 17595.887 -22317.132 307.41087 -691.15946 10812.397 1.0101448 + 141000 578.92285 -3333.4055 636.43736 -3969.8428 743.28406 17594.341 -22317.085 293.28509 5.614416 10972.499 0.9954056 + 142000 583.16212 -3416.7409 641.93205 -4058.673 741.60133 17507.66 -22317.612 295.81717 -652.40848 10684.518 1.0222349 + 143000 587.48467 -3370.8275 640.95318 -4011.7807 786.00096 17502.94 -22312.728 295.36609 709.43779 10811.657 1.0102139 + 144000 591.77897 -3398.7505 621.60939 -4020.3599 796.80831 17483.538 -22313.058 286.45202 685.37056 10706.568 1.0201296 + 145000 596.00437 -3413.3399 642.87996 -4056.2198 791.97674 17459.768 -22314.709 296.25399 230.33609 11119.471 0.98224878 + 146000 599.61806 -3359.094 651.39236 -4010.4864 788.18897 17509.784 -22316.249 300.1767 505.63753 10787.755 1.0124522 + 147000 603.60212 -3361.8144 634.34941 -3996.1638 747.47891 17559.921 -22311.413 292.32291 223.89823 10803.722 1.010956 + 148000 607.9302 -3280.3082 678.5493 -3958.8575 705.21274 17641.826 -22313.582 312.69125 -660.22848 10882.947 1.0035964 + 149000 612.37016 -3435.307 610.78568 -4046.0927 752.69304 17509.35 -22315.76 281.4642 -1026.2697 11235.677 0.97208976 +SHAKE stats (type/ave/delta/count) on step 150000 + 3 1.00005 1.12924e-05 1080 + 4 109.470 0.00108199 360 + 150000 616.62362 -3390.2989 655.90452 -4046.2035 821.0517 17441.591 -22315.07 302.25601 981.69651 10971.048 0.99553728 + 151000 620.13804 -3398.7445 647.07568 -4045.8202 775.14582 17489.437 -22315.581 298.18747 -164.89353 10822.759 1.0091777 + 152000 623.36984 -3382.067 636.69158 -4018.7586 795.78608 17489.608 -22313.278 293.40224 1072.5766 10929.671 0.99930606 + 153000 627.03867 -3335.6538 635.21979 -3970.8736 728.72843 17612.192 -22316.915 292.724 -357.8773 10903.509 1.0017039 + 154000 630.25923 -3368.797 685.4878 -4054.2848 760.9996 17494.276 -22316.242 315.88867 -351.69682 10859.246 1.0057868 + 155000 634.08394 -3356.0846 662.68125 -4018.7658 795.11895 17492.068 -22313.584 305.37888 640.80087 10862.388 1.0054959 + 156000 638.02558 -3395.2825 649.73233 -4045.0148 788.10041 17475.008 -22315.17 299.41172 403.28473 10954.126 0.99707511 + 157000 642.12841 -3357.6385 627.76844 -3985.4069 737.01089 17585.153 -22316.664 289.29025 -69.270382 10739.367 1.017014 + 158000 645.77844 -3345.6959 673.0837 -4018.7796 799.08545 17487.915 -22315.17 310.17257 857.42829 10799.563 1.0113453 + 159000 648.46757 -3420.313 645.08056 -4065.3935 772.46793 17463.525 -22314.571 297.26808 158.41633 10620.073 1.028438 +SHAKE stats (type/ave/delta/count) on step 160000 + 3 0.999895 4.45080e-06 1080 + 4 109.470 0.000364200 360 + 160000 652.25053 -3332.3761 636.03364 -3968.4098 712.72567 17622.773 -22311.053 293.09905 -724.9172 10888.267 1.0031061 + 161000 656.32492 -3353.4814 637.1959 -3990.6773 774.257 17536.15 -22308.757 293.63464 647.48974 10818.479 1.009577 + 162000 659.75678 -3376.9258 657.69241 -4034.6182 831.51172 17435.91 -22311.663 303.07991 997.01751 10895.326 1.0024562 + 163000 663.0625 -3339.5607 646.5815 -3986.1422 779.26971 17539.746 -22312.381 297.95975 336.29077 10924.65 0.99976534 + 164000 666.26292 -3395.4429 646.54844 -4041.9913 799.08724 17464.555 -22314.82 297.94451 602.49554 10819.818 1.009452 + 165000 669.66464 -3350.0015 636.9097 -3986.9112 769.99729 17549.754 -22312.001 293.50275 446.39901 10925.409 0.99969593 + 166000 672.35574 -3289.547 653.3121 -3942.8591 757.0573 17601.149 -22309.639 301.06136 206.46443 11018.769 0.99122564 + 167000 675.46862 -3373.8905 658.49429 -4032.3848 787.27983 17485.983 -22313.392 303.44943 178.25566 11037.431 0.98954977 + 168000 679.51887 -3329.5745 679.04222 -4008.6167 766.3928 17536.593 -22315.526 312.9184 398.37614 10760.589 1.0150082 + 169000 682.66962 -3310.3008 650.48051 -3960.7813 744.25818 17599.931 -22313.033 299.7565 -267.68377 11132.261 0.98112028 +SHAKE stats (type/ave/delta/count) on step 170000 + 3 1.00001 3.51796e-06 1080 + 4 109.470 0.000358378 360 + 170000 685.33278 -3319.1333 671.06336 -3990.1967 725.92994 17592.209 -22314.101 309.24155 97.432748 10758.584 1.0151974 + 171000 688.5539 -3334.2914 693.18136 -4027.4728 802.70835 17476.168 -22310.315 319.43404 775.29388 10850.725 1.0065767 + 172000 692.58723 -3337.9623 639.43401 -3977.3963 737.32029 17587.725 -22309.115 294.66602 -14.139084 10895.615 1.0024296 + 173000 695.67623 -3351.6976 651.32706 -4003.0246 738.88287 17564.623 -22314.485 300.14661 -777.92789 11047.561 0.98864237 + 174000 698.54102 -3333.2098 630.74778 -3963.9576 691.97401 17648.55 -22312.449 290.6632 -483.30753 10663.136 1.0242847 + 175000 702.0729 -3417.4975 636.70792 -4054.2054 792.6944 17459.423 -22313.863 293.40977 230.88591 10812.507 1.0101346 + 176000 705.6927 -3345.3018 666.74221 -4012.044 742.55035 17546.624 -22310.181 307.25027 -772.68416 11106.878 0.98336246 + 177000 709.60498 -3358.5634 666.17613 -4024.7395 748.84114 17535.418 -22314.683 306.98941 -177.99133 10941.827 0.99819592 + 178000 713.7446 -3413.9574 639.39507 -4053.3525 798.894 17455.216 -22313 294.64807 701.67193 10839.692 1.0076012 + 179000 717.0291 -3418.8753 622.60751 -4041.4828 824.18877 17441.47 -22314.188 286.91197 965.06211 10884.398 1.0034626 +SHAKE stats (type/ave/delta/count) on step 180000 + 3 1.00005 8.31961e-06 1080 + 4 109.470 0.000688059 360 + 180000 720.83242 -3420.4569 623.03644 -4043.4933 789.16174 17474.869 -22313.987 287.10963 153.74206 10738.871 1.017061 + 181000 724.77967 -3365.0247 656.84842 -4021.8731 746.91947 17537.283 -22312.222 302.69098 -132.04244 10825.334 1.0089376 + 182000 728.55006 -3379.0996 658.5626 -4037.6622 753.17848 17520.689 -22315.651 303.48092 -308.96379 10780.078 1.0131732 + 183000 731.97468 -3388.2145 644.50941 -4032.7239 748.50783 17529.879 -22316.17 297.00488 -745.98994 10962.357 0.99632648 + 184000 736.11807 -3294.4619 680.16572 -3974.6276 725.98582 17602.879 -22309.925 313.43613 -341.2332 10939.62 0.99839726 + 185000 739.852 -3405.1591 611.71376 -4016.8729 801.21576 17489.423 -22315.657 281.89188 622.18862 10838.298 1.0077308 + 186000 744.05019 -3353.869 677.34077 -4031.2098 731.34532 17547.354 -22316.331 312.13433 -438.92439 10805.21 1.0108167 + 187000 747.66772 -3411.1779 634.8387 -4046.0166 755.70886 17506.464 -22316.054 292.54839 -601.96961 10814.784 1.0099218 + 188000 751.93383 -3327.0099 668.32855 -3995.3385 674.90121 17639.189 -22315.095 307.98129 -1741.4967 11126.6 0.98161939 + 189000 756.12057 -3303.6984 678.00881 -3981.7072 782.73866 17543.392 -22314.833 312.44218 605.86538 11071.416 0.98651217 +SHAKE stats (type/ave/delta/count) on step 190000 + 3 1.00011 8.40288e-06 1080 + 4 109.470 0.00110817 360 + 190000 760.25745 -3398.5909 656.78171 -4055.3726 707.98778 17544.713 -22313.374 302.66024 -1247.2821 10912.415 1.0008863 + 191000 764.18229 -3379.0588 674.06349 -4053.1223 774.49573 17480.215 -22315.865 310.62408 146.06212 10793.537 1.0119099 + 192000 767.59673 -3377.3368 668.02518 -4045.3619 762.18157 17502.175 -22316.691 307.84149 -236.87468 10831.405 1.0083721 + 193000 771.27328 -3405.2027 636.10259 -4041.3053 770.55208 17496.057 -22312.999 293.13082 173.05576 10629.831 1.0274939 + 194000 775.52283 -3350.1746 683.74561 -4033.9202 748.81766 17526.181 -22316.795 315.08583 -10.673985 10702.203 1.0205457 + 195000 779.19936 -3330.5834 659.48626 -3990.0696 703.96183 17607.325 -22310.565 303.90656 -854.26013 10953.245 0.99715534 + 196000 783.46097 -3381.1174 654.79277 -4035.9102 769.55144 17504.758 -22317.236 301.74369 301.03667 10764.79 1.0146122 + 197000 787.58985 -3356.732 644.7301 -4001.4621 761.7726 17544.608 -22316.068 297.10658 338.5254 10686.13 1.0220807 + 198000 791.91392 -3406.9313 668.54116 -4075.4725 779.38519 17458.959 -22318.015 308.07926 134.57429 10708.349 1.0199599 + 199000 796.11785 -3356.77 644.15677 -4000.9268 733.23271 17572.525 -22312.786 296.84237 -698.20696 10953.719 0.99711224 +SHAKE stats (type/ave/delta/count) on step 200000 + 3 1.00005 3.69605e-06 1080 + 4 109.470 0.000377611 360 + 200000 800.35927 -3423.5366 625.7323 -4049.2689 813.19759 17443.921 -22313.969 288.35195 556.33506 10934.774 0.99883975 +Loop time of 800.359 on 12 procs for 200000 steps with 1089 atoms -Pair time (%) = 269.98 (47.6663) -Bond time (%) = 0.218354 (0.0385515) -Kspce time (%) = 109.687 (19.3658) -Neigh time (%) = 38.9753 (6.88128) -Comm time (%) = 49.7446 (8.78265) -Outpt time (%) = 0.0102769 (0.00181444) -Other time (%) = 97.7802 (17.2636) +Performance: 43.181 ns/day, 0.556 hours/ns, 249.888 timesteps/s +91.3% CPU use with 12 MPI tasks x 1 OpenMP threads -FFT time (% of Kspce) = 21.2681 (19.3898) -FFT Gflps 3d (1d only) = 5.15683 33.005 +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 222.45 | 250.79 | 278.82 | 92.4 | 31.33 +Bond | 0.21893 | 0.32215 | 0.47516 | 15.7 | 0.04 +Kspace | 256.28 | 284.76 | 312.59 | 86.6 | 35.58 +Neigh | 40.814 | 40.918 | 41.004 | 0.9 | 5.11 +Comm | 64.501 | 69.824 | 74.523 | 48.3 | 8.72 +Output | 0.012321 | 0.012748 | 0.01687 | 1.1 | 0.00 +Modify | 136.74 | 142.94 | 149.79 | 45.2 | 17.86 +Other | | 10.79 | | | 1.35 -Nlocal: 136.125 ave 145 max 128 min -Histogram: 2 0 0 1 1 1 1 1 0 1 -Nghost: 4244.12 ave 4314 max 4165 min -Histogram: 1 0 1 0 2 1 0 1 1 1 -Neighs: 50184.2 ave 54159 max 46164 min -Histogram: 2 1 0 0 1 1 0 0 1 2 +Nlocal: 90.7500 ave 102 max 80 min +Histogram: 1 0 1 2 3 1 3 0 0 1 +Nghost: 3767.42 ave 3823 max 3690 min +Histogram: 2 0 1 0 1 1 3 0 2 2 +Neighs: 32176.0 ave 37519 max 29483 min +Histogram: 2 2 2 2 1 1 1 0 0 1 + +Total # of neighbors = 386112 +Ave neighs/atom = 354.55647 +Ave special neighs/atom = 2.0495868 +Neighbor list builds = 16471 +Dangerous builds = 2628 -Total # of neighbors = 401474 -Ave neighs/atom = 368.663 -Ave special neighs/atom = 2.04959 -Neighbor list builds = 16521 -Dangerous builds = 2629 reset_timestep 0 variable dlambda equal 1.0 @@ -1930,34 +419,24 @@ variable dqC equal 0.48*v_dlambda-0.24*(1.0-v_dlambda) variable dqH equal 0.06*(1.0-v_dlambda) variable dqF equal -0.12*v_dlambda -compute cFEP all fep ${temp} pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF -compute cFEP all fep 300 pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF +compute FEP all fep ${temp} pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF +compute FEP all fep 300 pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF -fix fFEP all ave/time 1 1 100 c_cFEP[1] c_cFEP[2] file bar01.lmp +fix FEP all ave/time 1 1 100 c_FEP[1] c_FEP[2] file bar01.fep +dump TRAJ all custom 5000 dump.lammpstrj id mol type element xu yu zu +dump_modify TRAJ element C H F H O -# compute cRDF all rdf 100 1 1 -# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector - -# compute cMSD all msd -# fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps - -dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz -dump dCONF all custom 5000 dump.lammpstrj id mol type element x y z ix iy iz -dump_modify dCONF element C H F H O - -# restart ${nrestart} restart.*.lmp - -run ${nsteps} run 500000 PPPM initialization ... - G vector (1/distance) = 0.268273 - grid = 12 12 12 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.30755632 + grid = 20 20 20 stencil order = 5 - estimated absolute RMS force accuracy = 0.025339 - estimated relative force accuracy = 7.63077e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2197 288 + estimated absolute RMS force accuracy = 0.0025998309 + estimated relative force accuracy = 7.8293134e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 4046 800 FEP settings ... temperature = 300.000000 tail no @@ -1966,4549 +445,746 @@ FEP settings ... 1-1 charge 2-2 charge 3-3 charge -SHAKE stats (type/ave/delta) on step 0 - 3 1 1.12024e-05 - 4 109.47 0.000821831 -Memory usage per processor = 10.8916 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3399.8796 KinEng = 641.9649 Temp = 295.8323 -PotEng = -4041.8445 E_bond = 2.8489 E_angle = 3.4732 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.2726 -E_coul = 14661.1872 E_long = -19507.6264 Press = 740.0438 -Volume = 10670.3190 -SHAKE stats (type/ave/delta) on step 1000 - 3 0.999951 4.05898e-06 - 4 109.47 0.000346173 ----------------- Step 1000 ----- CPU = 2.6073 (sec) ---------------- -TotEng = -3363.6772 KinEng = 635.4377 Temp = 292.8244 -PotEng = -3999.1149 E_bond = 2.3030 E_angle = 2.1626 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.3415 -E_coul = 14738.9677 E_long = -19509.8897 Press = 399.5102 -Volume = 10867.0299 -SHAKE stats (type/ave/delta) on step 2000 - 3 1.00001 5.1873e-06 - 4 109.47 0.000380243 ----------------- Step 2000 ----- CPU = 5.1769 (sec) ---------------- -TotEng = -3367.4010 KinEng = 622.7362 Temp = 286.9713 -PotEng = -3990.1372 E_bond = 2.9239 E_angle = 3.0609 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.2594 -E_coul = 14757.2685 E_long = -19509.6498 Press = -85.3364 -Volume = 10891.0865 -SHAKE stats (type/ave/delta) on step 3000 - 3 1.00005 1.15308e-05 - 4 109.47 0.000922454 ----------------- Step 3000 ----- CPU = 7.8092 (sec) ---------------- -TotEng = -3359.3409 KinEng = 632.7500 Temp = 291.5859 -PotEng = -3992.0909 E_bond = 1.9273 E_angle = 3.9839 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.8659 -E_coul = 14818.8113 E_long = -19507.6793 Press = -1416.7178 -Volume = 10962.9582 -SHAKE stats (type/ave/delta) on step 4000 - 3 1.00002 1.72191e-05 - 4 109.47 0.00138676 ----------------- Step 4000 ----- CPU = 10.3829 (sec) ---------------- -TotEng = -3446.3148 KinEng = 635.1933 Temp = 292.7118 -PotEng = -4081.5081 E_bond = 4.6443 E_angle = 4.1402 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7427 -E_coul = 14670.3124 E_long = -19510.3478 Press = -898.6680 -Volume = 10947.1127 -SHAKE stats (type/ave/delta) on step 5000 - 3 1.00005 5.19818e-06 - 4 109.47 0.000411586 ----------------- Step 5000 ----- CPU = 12.9794 (sec) ---------------- -TotEng = -3427.5709 KinEng = 623.0671 Temp = 287.1237 -PotEng = -4050.6379 E_bond = 2.1274 E_angle = 5.2217 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9560 -E_coul = 14698.1134 E_long = -19509.0564 Press = -189.1241 -Volume = 10796.5136 -SHAKE stats (type/ave/delta) on step 6000 - 3 0.999933 4.06488e-06 - 4 109.47 0.000421337 ----------------- Step 6000 ----- CPU = 15.5996 (sec) ---------------- -TotEng = -3356.5421 KinEng = 636.6339 Temp = 293.3757 -PotEng = -3993.1760 E_bond = 3.8314 E_angle = 6.2266 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3068 -E_coul = 14788.6262 E_long = -19511.1671 Press = -441.5708 -Volume = 10723.2351 -SHAKE stats (type/ave/delta) on step 7000 - 3 0.999971 5.75071e-06 - 4 109.47 0.000515862 ----------------- Step 7000 ----- CPU = 18.1851 (sec) ---------------- -TotEng = -3368.9973 KinEng = 664.7500 Temp = 306.3322 -PotEng = -4033.7473 E_bond = 3.5978 E_angle = 5.1687 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.3701 -E_coul = 14754.8134 E_long = -19509.6973 Press = -752.9520 -Volume = 10726.3512 -SHAKE stats (type/ave/delta) on step 8000 - 3 1.00004 1.1238e-05 - 4 109.47 0.000965507 ----------------- Step 8000 ----- CPU = 20.7585 (sec) ---------------- -TotEng = -3366.8314 KinEng = 627.2048 Temp = 289.0305 -PotEng = -3994.0362 E_bond = 4.1194 E_angle = 3.1871 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.0225 -E_coul = 14783.3060 E_long = -19506.6712 Press = -709.3225 -Volume = 10977.9208 -SHAKE stats (type/ave/delta) on step 9000 - 3 0.99999 4.08999e-06 - 4 109.47 0.000363307 ----------------- Step 9000 ----- CPU = 23.3980 (sec) ---------------- -TotEng = -3337.1202 KinEng = 656.6385 Temp = 302.5943 -PotEng = -3993.7587 E_bond = 5.9913 E_angle = 4.5025 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 835.6188 -E_coul = 14668.2731 E_long = -19508.1445 Press = 1214.9842 -Volume = 11026.6473 -SHAKE stats (type/ave/delta) on step 10000 - 3 0.999986 9.38482e-06 - 4 109.47 0.00111843 ----------------- Step 10000 ----- CPU = 25.9861 (sec) ---------------- -TotEng = -3299.3941 KinEng = 662.2519 Temp = 305.1810 -PotEng = -3961.6460 E_bond = 3.1760 E_angle = 9.0155 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8136 -E_coul = 14790.2883 E_long = -19507.9393 Press = 357.3874 -Volume = 10792.2526 -SHAKE stats (type/ave/delta) on step 11000 - 3 0.99991 4.56616e-06 - 4 109.47 0.000411464 ----------------- Step 11000 ----- CPU = 28.7632 (sec) ---------------- -TotEng = -3359.9193 KinEng = 660.7998 Temp = 304.5119 -PotEng = -4020.7190 E_bond = 6.7083 E_angle = 2.7579 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.9838 -E_coul = 14691.7333 E_long = -19506.9024 Press = 555.2480 -Volume = 10694.3196 -SHAKE stats (type/ave/delta) on step 12000 - 3 0.999974 7.1225e-06 - 4 109.47 0.000651457 ----------------- Step 12000 ----- CPU = 31.4934 (sec) ---------------- -TotEng = -3369.1261 KinEng = 657.5218 Temp = 303.0013 -PotEng = -4026.6479 E_bond = 5.1215 E_angle = 4.6455 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.6974 -E_coul = 14683.6592 E_long = -19505.7714 Press = 1488.0800 -Volume = 10481.9377 -SHAKE stats (type/ave/delta) on step 13000 - 3 1.00005 4.27715e-06 - 4 109.47 0.000346074 ----------------- Step 13000 ----- CPU = 34.2063 (sec) ---------------- -TotEng = -3380.5640 KinEng = 633.2727 Temp = 291.8267 -PotEng = -4013.8367 E_bond = 9.8106 E_angle = 3.0541 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.6753 -E_coul = 14696.8029 E_long = -19509.1795 Press = 961.9746 -Volume = 10765.9763 -SHAKE stats (type/ave/delta) on step 14000 - 3 0.999868 5.22033e-06 - 4 109.47 0.00045504 ----------------- Step 14000 ----- CPU = 36.9053 (sec) ---------------- -TotEng = -3371.6447 KinEng = 654.6392 Temp = 301.6729 -PotEng = -4026.2840 E_bond = 6.6136 E_angle = 3.7300 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.2698 -E_coul = 14674.1335 E_long = -19509.0310 Press = 654.5133 -Volume = 10807.9392 -SHAKE stats (type/ave/delta) on step 15000 - 3 1.00002 7.48819e-06 - 4 109.47 0.000821245 ----------------- Step 15000 ----- CPU = 39.5361 (sec) ---------------- -TotEng = -3313.2819 KinEng = 676.6967 Temp = 311.8375 -PotEng = -3989.9787 E_bond = 3.5980 E_angle = 4.8363 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.8436 -E_coul = 14778.5503 E_long = -19509.8070 Press = -505.1340 -Volume = 10921.5609 -SHAKE stats (type/ave/delta) on step 16000 - 3 1.00021 5.72948e-06 - 4 109.47 0.00052899 ----------------- Step 16000 ----- CPU = 42.2056 (sec) ---------------- -TotEng = -3337.3157 KinEng = 665.4742 Temp = 306.6659 -PotEng = -4002.7899 E_bond = 2.7797 E_angle = 2.8047 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.3160 -E_coul = 14761.4644 E_long = -19509.1547 Press = -306.3012 -Volume = 10920.0900 -SHAKE stats (type/ave/delta) on step 17000 - 3 0.9999 6.98725e-06 - 4 109.47 0.000644731 ----------------- Step 17000 ----- CPU = 44.8569 (sec) ---------------- -TotEng = -3383.0840 KinEng = 643.1640 Temp = 296.3849 -PotEng = -4026.2480 E_bond = 4.6580 E_angle = 1.5206 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.8984 -E_coul = 14672.9716 E_long = -19507.2966 Press = 1197.9072 -Volume = 10727.5506 -SHAKE stats (type/ave/delta) on step 18000 - 3 1.00004 6.56083e-06 - 4 109.47 0.000412923 ----------------- Step 18000 ----- CPU = 47.5376 (sec) ---------------- -TotEng = -3361.3674 KinEng = 648.3401 Temp = 298.7702 -PotEng = -4009.7076 E_bond = 5.9945 E_angle = 4.3526 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8552 -E_coul = 14714.9492 E_long = -19508.8591 Press = 280.3968 -Volume = 10774.0319 -SHAKE stats (type/ave/delta) on step 19000 - 3 0.999871 5.04352e-06 - 4 109.47 0.000546504 ----------------- Step 19000 ----- CPU = 50.1905 (sec) ---------------- -TotEng = -3400.9722 KinEng = 664.7656 Temp = 306.3394 -PotEng = -4065.7379 E_bond = 5.6146 E_angle = 4.0687 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 845.1420 -E_coul = 14588.0941 E_long = -19508.6574 Press = 1099.3044 -Volume = 10893.2969 -SHAKE stats (type/ave/delta) on step 20000 - 3 0.99996 7.44263e-06 - 4 109.47 0.000575756 ----------------- Step 20000 ----- CPU = 52.8588 (sec) ---------------- -TotEng = -3342.7932 KinEng = 633.1859 Temp = 291.7867 -PotEng = -3975.9791 E_bond = 4.6322 E_angle = 4.1257 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.0158 -E_coul = 14754.7944 E_long = -19509.5472 Press = 442.0063 -Volume = 10870.1919 -SHAKE stats (type/ave/delta) on step 21000 - 3 1 4.33906e-06 - 4 109.47 0.000465669 ----------------- Step 21000 ----- CPU = 55.4987 (sec) ---------------- -TotEng = -3353.6597 KinEng = 635.2145 Temp = 292.7216 -PotEng = -3988.8742 E_bond = 2.0383 E_angle = 5.0747 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.0583 -E_coul = 14747.5439 E_long = -19507.5893 Press = 603.4435 -Volume = 10779.0889 -SHAKE stats (type/ave/delta) on step 22000 - 3 1.00001 7.2255e-06 - 4 109.47 0.00067815 ----------------- Step 22000 ----- CPU = 58.1644 (sec) ---------------- -TotEng = -3312.2642 KinEng = 640.8655 Temp = 295.3257 -PotEng = -3953.1297 E_bond = 7.3631 E_angle = 2.1331 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8642 -E_coul = 14799.7071 E_long = -19509.1972 Press = 468.3412 -Volume = 10966.0424 -SHAKE stats (type/ave/delta) on step 23000 - 3 0.999989 6.21236e-06 - 4 109.47 0.000542363 ----------------- Step 23000 ----- CPU = 60.8391 (sec) ---------------- -TotEng = -3317.4705 KinEng = 646.9816 Temp = 298.1441 -PotEng = -3964.4521 E_bond = 1.7669 E_angle = 5.2106 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.4940 -E_coul = 14845.3393 E_long = -19509.2629 Press = -740.0037 -Volume = 10774.3588 -SHAKE stats (type/ave/delta) on step 24000 - 3 0.999973 8.72206e-06 - 4 109.47 0.000934827 ----------------- Step 24000 ----- CPU = 63.5664 (sec) ---------------- -TotEng = -3424.7992 KinEng = 618.4369 Temp = 284.9901 -PotEng = -4043.2361 E_bond = 4.8205 E_angle = 2.8361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.8187 -E_coul = 14749.5794 E_long = -19510.2907 Press = -1140.5984 -Volume = 10634.8716 -SHAKE stats (type/ave/delta) on step 25000 - 3 1.00004 7.2775e-06 - 4 109.47 0.000534332 ----------------- Step 25000 ----- CPU = 66.1741 (sec) ---------------- -TotEng = -3411.2435 KinEng = 644.8368 Temp = 297.1558 -PotEng = -4056.0804 E_bond = 2.8356 E_angle = 4.6457 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.7784 -E_coul = 14642.2819 E_long = -19507.6219 Press = 791.2355 -Volume = 10803.0473 -SHAKE stats (type/ave/delta) on step 26000 - 3 0.999829 1.0609e-05 - 4 109.47 0.00111324 ----------------- Step 26000 ----- CPU = 68.7854 (sec) ---------------- -TotEng = -3311.6689 KinEng = 694.0003 Temp = 319.8114 -PotEng = -4005.6691 E_bond = 4.4956 E_angle = 7.9671 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.9514 -E_coul = 14762.8371 E_long = -19506.9204 Press = -902.1757 -Volume = 10907.5502 -SHAKE stats (type/ave/delta) on step 27000 - 3 1 4.30881e-06 - 4 109.47 0.000487017 ----------------- Step 27000 ----- CPU = 71.3853 (sec) ---------------- -TotEng = -3338.9453 KinEng = 656.4450 Temp = 302.5051 -PotEng = -3995.3903 E_bond = 3.4654 E_angle = 3.0814 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.7132 -E_coul = 14700.7746 E_long = -19507.4249 Press = 1188.0880 -Volume = 10826.0266 -SHAKE stats (type/ave/delta) on step 28000 - 3 0.999887 8.31497e-06 - 4 109.47 0.000617067 ----------------- Step 28000 ----- CPU = 73.9710 (sec) ---------------- -TotEng = -3347.1431 KinEng = 673.5979 Temp = 310.4095 -PotEng = -4020.7410 E_bond = 5.9891 E_angle = 2.3241 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.9719 -E_coul = 14731.8244 E_long = -19509.8504 Press = -296.1050 -Volume = 11061.3421 -SHAKE stats (type/ave/delta) on step 29000 - 3 1.00005 6.62665e-06 - 4 109.47 0.000483596 ----------------- Step 29000 ----- CPU = 76.5271 (sec) ---------------- -TotEng = -3373.0264 KinEng = 650.3958 Temp = 299.7175 -PotEng = -4023.4222 E_bond = 3.6322 E_angle = 7.5685 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.8540 -E_coul = 14694.4152 E_long = -19505.8921 Press = -474.2660 -Volume = 11064.5101 -SHAKE stats (type/ave/delta) on step 30000 - 3 0.999916 5.01344e-06 - 4 109.47 0.000575105 ----------------- Step 30000 ----- CPU = 79.0981 (sec) ---------------- -TotEng = -3396.0022 KinEng = 669.0989 Temp = 308.3363 -PotEng = -4065.1011 E_bond = 3.1423 E_angle = 4.8828 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.0933 -E_coul = 14623.2163 E_long = -19505.4358 Press = 641.1466 -Volume = 10811.8559 -SHAKE stats (type/ave/delta) on step 31000 - 3 0.999953 6.32075e-06 - 4 109.47 0.000548504 ----------------- Step 31000 ----- CPU = 81.6580 (sec) ---------------- -TotEng = -3287.6072 KinEng = 671.2190 Temp = 309.3133 -PotEng = -3958.8262 E_bond = 3.4099 E_angle = 4.1498 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.8408 -E_coul = 14815.4455 E_long = -19510.6723 Press = -423.1408 -Volume = 11042.7187 -SHAKE stats (type/ave/delta) on step 32000 - 3 1.00014 4.88323e-06 - 4 109.47 0.000380437 ----------------- Step 32000 ----- CPU = 84.2985 (sec) ---------------- -TotEng = -3306.3382 KinEng = 690.8915 Temp = 318.3788 -PotEng = -3997.2296 E_bond = 1.6900 E_angle = 2.4343 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.9288 -E_coul = 14740.6817 E_long = -19509.9644 Press = 549.5888 -Volume = 10851.3462 -SHAKE stats (type/ave/delta) on step 33000 - 3 1.00005 6.75663e-06 - 4 109.47 0.000511262 ----------------- Step 33000 ----- CPU = 86.9159 (sec) ---------------- -TotEng = -3315.5978 KinEng = 659.3826 Temp = 303.8588 -PotEng = -3974.9804 E_bond = 1.3723 E_angle = 4.8466 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.0010 -E_coul = 14808.2233 E_long = -19506.4236 Press = -613.3194 -Volume = 10882.1046 -SHAKE stats (type/ave/delta) on step 34000 - 3 0.99997 5.89932e-06 - 4 109.47 0.000461069 ----------------- Step 34000 ----- CPU = 89.4787 (sec) ---------------- -TotEng = -3390.2301 KinEng = 643.0803 Temp = 296.3463 -PotEng = -4033.3104 E_bond = 0.9047 E_angle = 4.6757 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4428 -E_coul = 14708.0039 E_long = -19506.3374 Press = -213.8166 -Volume = 10968.4989 -SHAKE stats (type/ave/delta) on step 35000 - 3 1.00012 7.00646e-06 - 4 109.47 0.000458092 ----------------- Step 35000 ----- CPU = 92.0327 (sec) ---------------- -TotEng = -3352.4439 KinEng = 649.2427 Temp = 299.1861 -PotEng = -4001.6866 E_bond = 5.1680 E_angle = 2.7366 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0337 -E_coul = 14753.8405 E_long = -19507.4654 Press = 13.7718 -Volume = 10859.8472 -SHAKE stats (type/ave/delta) on step 36000 - 3 0.999916 1.23243e-05 - 4 109.47 0.00115816 ----------------- Step 36000 ----- CPU = 94.8138 (sec) ---------------- -TotEng = -3367.3179 KinEng = 647.7588 Temp = 298.5023 -PotEng = -4015.0767 E_bond = 3.9704 E_angle = 1.7084 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.3937 -E_coul = 14704.4541 E_long = -19505.6032 Press = 405.1821 -Volume = 10853.0293 -SHAKE stats (type/ave/delta) on step 37000 - 3 1.00005 1.07376e-05 - 4 109.47 0.000978327 ----------------- Step 37000 ----- CPU = 97.5129 (sec) ---------------- -TotEng = -3278.5807 KinEng = 699.0995 Temp = 322.1612 -PotEng = -3977.6802 E_bond = 1.6318 E_angle = 3.5867 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.5604 -E_coul = 14803.5315 E_long = -19507.9907 Press = 152.3001 -Volume = 10696.2324 -SHAKE stats (type/ave/delta) on step 38000 - 3 0.999947 8.90631e-06 - 4 109.47 0.00118067 ----------------- Step 38000 ----- CPU = 100.1983 (sec) ---------------- -TotEng = -3339.9286 KinEng = 674.1763 Temp = 310.6761 -PotEng = -4014.1050 E_bond = 3.4867 E_angle = 4.0872 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.6017 -E_coul = 14770.4200 E_long = -19508.7005 Press = -804.8636 -Volume = 10821.5121 -SHAKE stats (type/ave/delta) on step 39000 - 3 1 7.26781e-06 - 4 109.47 0.000548548 ----------------- Step 39000 ----- CPU = 102.8898 (sec) ---------------- -TotEng = -3346.5293 KinEng = 666.1913 Temp = 306.9964 -PotEng = -4012.7206 E_bond = 5.8056 E_angle = 2.8939 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7231 -E_coul = 14725.0929 E_long = -19509.2361 Press = 807.0924 -Volume = 10660.6522 -SHAKE stats (type/ave/delta) on step 40000 - 3 0.999976 3.54082e-06 - 4 109.47 0.000399189 ----------------- Step 40000 ----- CPU = 105.5738 (sec) ---------------- -TotEng = -3397.1575 KinEng = 656.6322 Temp = 302.5913 -PotEng = -4053.7897 E_bond = 4.3123 E_angle = 2.9391 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.0321 -E_coul = 14626.1497 E_long = -19508.2229 Press = 1215.8552 -Volume = 10685.7282 -SHAKE stats (type/ave/delta) on step 41000 - 3 1.00008 8.29225e-06 - 4 109.47 0.000707408 ----------------- Step 41000 ----- CPU = 108.2497 (sec) ---------------- -TotEng = -3345.1056 KinEng = 655.4888 Temp = 302.0644 -PotEng = -4000.5944 E_bond = 4.5340 E_angle = 3.3576 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4447 -E_coul = 14764.4388 E_long = -19509.3695 Press = -352.3329 -Volume = 10837.5199 -SHAKE stats (type/ave/delta) on step 42000 - 3 0.999943 4.10233e-06 - 4 109.47 0.000346525 ----------------- Step 42000 ----- CPU = 110.9509 (sec) ---------------- -TotEng = -3380.0785 KinEng = 634.4909 Temp = 292.3881 -PotEng = -4014.5694 E_bond = 2.4657 E_angle = 4.9161 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.5692 -E_coul = 14715.1940 E_long = -19508.7143 Press = 186.8086 -Volume = 10786.9927 -SHAKE stats (type/ave/delta) on step 43000 - 3 0.999977 3.92721e-06 - 4 109.47 0.000374236 ----------------- Step 43000 ----- CPU = 113.7132 (sec) ---------------- -TotEng = -3390.6442 KinEng = 661.0857 Temp = 304.6436 -PotEng = -4051.7299 E_bond = 2.6258 E_angle = 3.3147 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.1092 -E_coul = 14671.5528 E_long = -19509.3325 Press = -229.4850 -Volume = 11024.5951 -SHAKE stats (type/ave/delta) on step 44000 - 3 1.00002 6.63982e-06 - 4 109.47 0.000641679 ----------------- Step 44000 ----- CPU = 116.4389 (sec) ---------------- -TotEng = -3461.0205 KinEng = 629.9073 Temp = 290.2759 -PotEng = -4090.9278 E_bond = 2.2398 E_angle = 1.5063 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.2218 -E_coul = 14629.5645 E_long = -19511.4603 Press = 8.7014 -Volume = 10890.5555 -SHAKE stats (type/ave/delta) on step 45000 - 3 0.99992 4.06705e-06 - 4 109.47 0.000380451 ----------------- Step 45000 ----- CPU = 119.0916 (sec) ---------------- -TotEng = -3414.7322 KinEng = 664.2037 Temp = 306.0805 -PotEng = -4078.9359 E_bond = 3.0963 E_angle = 3.2408 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.0248 -E_coul = 14626.1573 E_long = -19509.4550 Press = 262.9261 -Volume = 10880.4663 -SHAKE stats (type/ave/delta) on step 46000 - 3 1.00001 3.63023e-06 - 4 109.47 0.000363457 ----------------- Step 46000 ----- CPU = 121.7806 (sec) ---------------- -TotEng = -3312.9515 KinEng = 694.9095 Temp = 320.2304 -PotEng = -4007.8610 E_bond = 3.8262 E_angle = 5.4270 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.5556 -E_coul = 14766.3183 E_long = -19509.9880 Press = -281.8670 -Volume = 10782.8193 -SHAKE stats (type/ave/delta) on step 47000 - 3 1.00005 6.92065e-06 - 4 109.47 0.000536779 ----------------- Step 47000 ----- CPU = 124.6094 (sec) ---------------- -TotEng = -3337.6614 KinEng = 653.4341 Temp = 301.1176 -PotEng = -3991.0956 E_bond = 2.8048 E_angle = 5.6029 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7583 -E_coul = 14765.5221 E_long = -19507.7836 Press = 133.4187 -Volume = 10607.9451 -SHAKE stats (type/ave/delta) on step 48000 - 3 1.00008 4.16395e-06 - 4 109.47 0.000378244 ----------------- Step 48000 ----- CPU = 127.3720 (sec) ---------------- -TotEng = -3357.4329 KinEng = 624.2184 Temp = 287.6543 -PotEng = -3981.6513 E_bond = 3.4690 E_angle = 2.4602 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.5910 -E_coul = 14778.0131 E_long = -19505.1846 Press = 126.9771 -Volume = 10626.5976 -SHAKE stats (type/ave/delta) on step 49000 - 3 1.00004 8.38162e-06 - 4 109.47 0.000491818 ----------------- Step 49000 ----- CPU = 130.1601 (sec) ---------------- -TotEng = -3363.5717 KinEng = 655.8734 Temp = 302.2417 -PotEng = -4019.4451 E_bond = 1.7059 E_angle = 2.8552 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9754 -E_coul = 14767.5243 E_long = -19510.5060 Press = -577.2362 -Volume = 10765.0389 -SHAKE stats (type/ave/delta) on step 50000 - 3 0.999941 1.1546e-05 - 4 109.47 0.000717142 ----------------- Step 50000 ----- CPU = 132.8800 (sec) ---------------- -TotEng = -3356.9935 KinEng = 680.2982 Temp = 313.4972 -PotEng = -4037.2917 E_bond = 1.9787 E_angle = 3.1436 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.4956 -E_coul = 14717.3986 E_long = -19507.3082 Press = -288.5396 -Volume = 10928.7039 -SHAKE stats (type/ave/delta) on step 51000 - 3 0.999891 5.99529e-06 - 4 109.47 0.000609239 ----------------- Step 51000 ----- CPU = 135.5494 (sec) ---------------- -TotEng = -3344.2731 KinEng = 666.1781 Temp = 306.9903 -PotEng = -4010.4513 E_bond = 1.7824 E_angle = 6.9517 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.5468 -E_coul = 14733.2857 E_long = -19508.0179 Press = -457.4773 -Volume = 11082.8924 -SHAKE stats (type/ave/delta) on step 52000 - 3 0.999987 5.37912e-06 - 4 109.47 0.000443765 ----------------- Step 52000 ----- CPU = 138.2299 (sec) ---------------- -TotEng = -3348.4418 KinEng = 667.0113 Temp = 307.3743 -PotEng = -4015.4531 E_bond = 1.4031 E_angle = 4.8468 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6624 -E_coul = 14751.8164 E_long = -19507.1817 Press = -447.4059 -Volume = 10808.2403 -SHAKE stats (type/ave/delta) on step 53000 - 3 1.00009 1.05921e-05 - 4 109.47 0.000599242 ----------------- Step 53000 ----- CPU = 140.9935 (sec) ---------------- -TotEng = -3410.2765 KinEng = 643.9483 Temp = 296.7463 -PotEng = -4054.2249 E_bond = 1.7452 E_angle = 4.4182 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.1059 -E_coul = 14685.8814 E_long = -19507.3756 Press = 25.9342 -Volume = 10692.2281 -SHAKE stats (type/ave/delta) on step 54000 - 3 1.00003 6.94748e-06 - 4 109.47 0.000599487 ----------------- Step 54000 ----- CPU = 143.6626 (sec) ---------------- -TotEng = -3323.0620 KinEng = 665.4455 Temp = 306.6527 -PotEng = -3988.5075 E_bond = 1.1628 E_angle = 3.6079 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.0532 -E_coul = 14739.3211 E_long = -19507.6526 Press = 700.6777 -Volume = 10773.2170 -SHAKE stats (type/ave/delta) on step 55000 - 3 0.999937 5.77912e-06 - 4 109.47 0.000545554 ----------------- Step 55000 ----- CPU = 146.3397 (sec) ---------------- -TotEng = -3345.9768 KinEng = 641.6563 Temp = 295.6901 -PotEng = -3987.6332 E_bond = 3.0918 E_angle = 2.8181 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6732 -E_coul = 14803.1984 E_long = -19509.4147 Press = -659.6372 -Volume = 10794.9059 -SHAKE stats (type/ave/delta) on step 56000 - 3 1.00001 5.93998e-06 - 4 109.47 0.000514544 ----------------- Step 56000 ----- CPU = 149.0365 (sec) ---------------- -TotEng = -3369.3103 KinEng = 662.6621 Temp = 305.3700 -PotEng = -4031.9724 E_bond = 1.1321 E_angle = 5.9389 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1885 -E_coul = 14725.1527 E_long = -19507.3845 Press = -1163.5867 -Volume = 11248.1472 -SHAKE stats (type/ave/delta) on step 57000 - 3 0.999943 4.99479e-06 - 4 109.47 0.000418127 ----------------- Step 57000 ----- CPU = 151.7114 (sec) ---------------- -TotEng = -3355.0584 KinEng = 651.3603 Temp = 300.1619 -PotEng = -4006.4187 E_bond = 2.5936 E_angle = 2.5451 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.7925 -E_coul = 14724.7256 E_long = -19510.0754 Press = 734.7120 -Volume = 10589.7190 -SHAKE stats (type/ave/delta) on step 58000 - 3 1.00006 7.60652e-06 - 4 109.47 0.000670406 ----------------- Step 58000 ----- CPU = 154.3847 (sec) ---------------- -TotEng = -3335.0842 KinEng = 671.5461 Temp = 309.4640 -PotEng = -4006.6303 E_bond = 0.9563 E_angle = 3.4776 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.6387 -E_coul = 14815.0965 E_long = -19505.7994 Press = -1358.1906 -Volume = 10866.1358 -SHAKE stats (type/ave/delta) on step 59000 - 3 0.999986 5.83565e-06 - 4 109.47 0.000509254 ----------------- Step 59000 ----- CPU = 157.0444 (sec) ---------------- -TotEng = -3336.1386 KinEng = 651.0545 Temp = 300.0210 -PotEng = -3987.1931 E_bond = 1.6871 E_angle = 1.2997 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.6026 -E_coul = 14740.9425 E_long = -19506.7249 Press = 273.4947 -Volume = 10866.4508 -SHAKE stats (type/ave/delta) on step 60000 - 3 0.999995 5.70197e-06 - 4 109.47 0.000562763 ----------------- Step 60000 ----- CPU = 159.7606 (sec) ---------------- -TotEng = -3419.3336 KinEng = 626.2853 Temp = 288.6068 -PotEng = -4045.6189 E_bond = 0.8411 E_angle = 2.9147 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.2137 -E_coul = 14699.4420 E_long = -19510.0304 Press = -360.8897 -Volume = 10900.4274 -SHAKE stats (type/ave/delta) on step 61000 - 3 1.00003 5.97779e-06 - 4 109.47 0.000494594 ----------------- Step 61000 ----- CPU = 162.3077 (sec) ---------------- -TotEng = -3377.8068 KinEng = 656.0726 Temp = 302.3335 -PotEng = -4033.8794 E_bond = 1.4962 E_angle = 3.4617 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9210 -E_coul = 14734.9392 E_long = -19508.6974 Press = -593.2555 -Volume = 10905.8826 -SHAKE stats (type/ave/delta) on step 62000 - 3 1.00005 7.83457e-06 - 4 109.47 0.000996642 ----------------- Step 62000 ----- CPU = 164.7968 (sec) ---------------- -TotEng = -3369.1008 KinEng = 648.6775 Temp = 298.9256 -PotEng = -4017.7783 E_bond = 0.9522 E_angle = 2.6851 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.3205 -E_coul = 14722.9556 E_long = -19509.6917 Press = 16.9858 -Volume = 10886.4434 -SHAKE stats (type/ave/delta) on step 63000 - 3 1.00008 7.87789e-06 - 4 109.47 0.000545526 ----------------- Step 63000 ----- CPU = 167.3002 (sec) ---------------- -TotEng = -3285.2907 KinEng = 663.3137 Temp = 305.6703 -PotEng = -3948.6044 E_bond = 1.6862 E_angle = 2.3154 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.4613 -E_coul = 14854.9895 E_long = -19505.0568 Press = -797.0758 -Volume = 11032.9552 -SHAKE stats (type/ave/delta) on step 64000 - 3 0.999841 4.7219e-06 - 4 109.47 0.000371275 ----------------- Step 64000 ----- CPU = 169.8406 (sec) ---------------- -TotEng = -3310.3743 KinEng = 644.1374 Temp = 296.8334 -PotEng = -3954.5116 E_bond = 2.2772 E_angle = 2.8896 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3607 -E_coul = 14810.4564 E_long = -19506.4955 Press = 496.0738 -Volume = 10556.2470 -SHAKE stats (type/ave/delta) on step 65000 - 3 0.999947 7.61737e-06 - 4 109.47 0.000646957 ----------------- Step 65000 ----- CPU = 172.3939 (sec) ---------------- -TotEng = -3395.6245 KinEng = 643.6469 Temp = 296.6074 -PotEng = -4039.2714 E_bond = 2.4139 E_angle = 3.0150 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.9417 -E_coul = 14713.4311 E_long = -19506.0730 Press = -295.3762 -Volume = 10939.2436 -SHAKE stats (type/ave/delta) on step 66000 - 3 0.999953 4.6585e-06 - 4 109.47 0.000422332 ----------------- Step 66000 ----- CPU = 174.9074 (sec) ---------------- -TotEng = -3301.5773 KinEng = 662.1156 Temp = 305.1182 -PotEng = -3963.6929 E_bond = 1.3633 E_angle = 2.3575 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6339 -E_coul = 14811.9321 E_long = -19508.9797 Press = -142.6044 -Volume = 10915.9096 -SHAKE stats (type/ave/delta) on step 67000 - 3 1.00011 9.24189e-06 - 4 109.47 0.000672137 ----------------- Step 67000 ----- CPU = 177.3992 (sec) ---------------- -TotEng = -3330.0155 KinEng = 658.0608 Temp = 303.2497 -PotEng = -3988.0762 E_bond = 0.9209 E_angle = 4.1211 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5333 -E_coul = 14768.5687 E_long = -19506.2203 Press = 94.6771 -Volume = 10705.4393 -SHAKE stats (type/ave/delta) on step 68000 - 3 1.0001 1.8605e-05 - 4 109.47 0.00117373 ----------------- Step 68000 ----- CPU = 179.8761 (sec) ---------------- -TotEng = -3350.0406 KinEng = 632.2337 Temp = 291.3479 -PotEng = -3982.2743 E_bond = 0.9986 E_angle = 4.0889 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.6089 -E_coul = 14784.9182 E_long = -19507.8889 Press = 263.6062 -Volume = 10728.5025 -SHAKE stats (type/ave/delta) on step 69000 - 3 1.00006 1.12521e-05 - 4 109.47 0.000612775 ----------------- Step 69000 ----- CPU = 182.3876 (sec) ---------------- -TotEng = -3413.6465 KinEng = 624.8159 Temp = 287.9297 -PotEng = -4038.4625 E_bond = 0.6801 E_angle = 3.4549 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.6368 -E_coul = 14682.6932 E_long = -19509.9275 Press = 606.1702 -Volume = 10648.9823 -SHAKE stats (type/ave/delta) on step 70000 - 3 1.00001 3.71218e-06 - 4 109.47 0.000371251 ----------------- Step 70000 ----- CPU = 184.8906 (sec) ---------------- -TotEng = -3442.0392 KinEng = 606.0215 Temp = 279.2688 -PotEng = -4048.0607 E_bond = 0.4866 E_angle = 2.2540 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.4613 -E_coul = 14661.1174 E_long = -19508.3800 Press = 330.2604 -Volume = 10837.8745 -SHAKE stats (type/ave/delta) on step 71000 - 3 1.00009 4.30501e-06 - 4 109.47 0.000393267 ----------------- Step 71000 ----- CPU = 187.3456 (sec) ---------------- -TotEng = -3305.3225 KinEng = 680.5776 Temp = 313.6259 -PotEng = -3985.9001 E_bond = 1.2468 E_angle = 1.8132 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.7499 -E_coul = 14825.5750 E_long = -19510.2850 Press = -954.5711 -Volume = 10825.1066 -SHAKE stats (type/ave/delta) on step 72000 - 3 0.99986 2.07389e-05 - 4 109.47 0.00120392 ----------------- Step 72000 ----- CPU = 190.0663 (sec) ---------------- -TotEng = -3357.5212 KinEng = 664.4255 Temp = 306.1827 -PotEng = -4021.9467 E_bond = 1.6192 E_angle = 2.1607 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.1715 -E_coul = 14736.7084 E_long = -19510.6066 Press = -296.4732 -Volume = 10917.2683 -SHAKE stats (type/ave/delta) on step 73000 - 3 1.00006 7.10562e-06 - 4 109.47 0.000679642 ----------------- Step 73000 ----- CPU = 192.6574 (sec) ---------------- -TotEng = -3362.2069 KinEng = 659.0536 Temp = 303.7072 -PotEng = -4021.2606 E_bond = 0.8747 E_angle = 2.9192 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.5440 -E_coul = 14682.3468 E_long = -19509.9453 Press = 1269.1318 -Volume = 10690.8987 -SHAKE stats (type/ave/delta) on step 74000 - 3 0.999977 3.78488e-06 - 4 109.47 0.000345569 ----------------- Step 74000 ----- CPU = 195.1973 (sec) ---------------- -TotEng = -3326.9749 KinEng = 691.5354 Temp = 318.6755 -PotEng = -4018.5103 E_bond = 1.2749 E_angle = 1.5178 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.3455 -E_coul = 14667.1611 E_long = -19508.8096 Press = 755.5626 -Volume = 11084.9695 -SHAKE stats (type/ave/delta) on step 75000 - 3 1.0001 3.87976e-06 - 4 109.47 0.000340175 ----------------- Step 75000 ----- CPU = 197.8124 (sec) ---------------- -TotEng = -3378.7787 KinEng = 668.9519 Temp = 308.2686 -PotEng = -4047.7307 E_bond = 1.7223 E_angle = 1.6364 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4049 -E_coul = 14674.9262 E_long = -19507.4204 Press = 61.2848 -Volume = 10980.2098 -SHAKE stats (type/ave/delta) on step 76000 - 3 0.999925 7.02714e-06 - 4 109.47 0.000410518 ----------------- Step 76000 ----- CPU = 200.4237 (sec) ---------------- -TotEng = -3390.4132 KinEng = 623.0007 Temp = 287.0932 -PotEng = -4013.4139 E_bond = 2.1864 E_angle = 3.1332 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.7848 -E_coul = 14765.7711 E_long = -19506.2894 Press = -934.8202 -Volume = 11088.5353 -SHAKE stats (type/ave/delta) on step 77000 - 3 0.999991 6.12433e-06 - 4 109.47 0.000529967 ----------------- Step 77000 ----- CPU = 203.0580 (sec) ---------------- -TotEng = -3338.5240 KinEng = 639.7705 Temp = 294.8211 -PotEng = -3978.2945 E_bond = 2.9143 E_angle = 4.0496 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0366 -E_coul = 14763.8511 E_long = -19507.1461 Press = 428.6170 -Volume = 10785.4242 -SHAKE stats (type/ave/delta) on step 78000 - 3 1.00003 1.203e-05 - 4 109.47 0.00109932 ----------------- Step 78000 ----- CPU = 205.6644 (sec) ---------------- -TotEng = -3351.5219 KinEng = 627.5366 Temp = 289.1834 -PotEng = -3979.0585 E_bond = 3.2309 E_angle = 1.8534 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.2126 -E_coul = 14836.6117 E_long = -19507.9670 Press = -1694.3923 -Volume = 11106.4835 -SHAKE stats (type/ave/delta) on step 79000 - 3 1 7.4921e-06 - 4 109.47 0.000679477 ----------------- Step 79000 ----- CPU = 208.2493 (sec) ---------------- -TotEng = -3371.7734 KinEng = 661.8952 Temp = 305.0167 -PotEng = -4033.6686 E_bond = 1.2524 E_angle = 2.3085 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.9943 -E_coul = 14729.8439 E_long = -19512.0677 Press = -633.6639 -Volume = 10983.5085 -SHAKE stats (type/ave/delta) on step 80000 - 3 1.00007 6.85081e-06 - 4 109.47 0.000568892 ----------------- Step 80000 ----- CPU = 210.8207 (sec) ---------------- -TotEng = -3362.7630 KinEng = 662.7381 Temp = 305.4051 -PotEng = -4025.5011 E_bond = 1.7024 E_angle = 3.5244 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6838 -E_coul = 14747.6396 E_long = -19508.0513 Press = -622.1251 -Volume = 10966.9458 -SHAKE stats (type/ave/delta) on step 81000 - 3 1.00005 3.9327e-06 - 4 109.47 0.00039462 ----------------- Step 81000 ----- CPU = 213.4528 (sec) ---------------- -TotEng = -3362.8467 KinEng = 665.2930 Temp = 306.5824 -PotEng = -4028.1397 E_bond = 1.3705 E_angle = 3.1350 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 847.7842 -E_coul = 14628.5003 E_long = -19508.9297 Press = 1698.4454 -Volume = 10914.8634 -SHAKE stats (type/ave/delta) on step 82000 - 3 0.999922 4.09028e-06 - 4 109.47 0.000370429 ----------------- Step 82000 ----- CPU = 216.0546 (sec) ---------------- -TotEng = -3391.7680 KinEng = 663.7542 Temp = 305.8733 -PotEng = -4055.5222 E_bond = 2.3680 E_angle = 2.3041 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.6396 -E_coul = 14637.8285 E_long = -19507.6625 Press = 861.1580 -Volume = 10834.9117 -SHAKE stats (type/ave/delta) on step 83000 - 3 1.00003 7.0015e-06 - 4 109.47 0.000561784 ----------------- Step 83000 ----- CPU = 218.7855 (sec) ---------------- -TotEng = -3352.4707 KinEng = 682.3652 Temp = 314.4497 -PotEng = -4034.8360 E_bond = 3.9567 E_angle = 1.8106 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.4765 -E_coul = 14718.7181 E_long = -19506.7979 Press = -174.2672 -Volume = 10905.1441 -SHAKE stats (type/ave/delta) on step 84000 - 3 0.999957 8.70919e-06 - 4 109.47 0.000551575 ----------------- Step 84000 ----- CPU = 221.4156 (sec) ---------------- -TotEng = -3370.9200 KinEng = 644.7378 Temp = 297.1101 -PotEng = -4015.6578 E_bond = 1.9333 E_angle = 3.2140 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.6388 -E_coul = 14671.9581 E_long = -19508.4020 Press = 1095.4722 -Volume = 10967.2121 -SHAKE stats (type/ave/delta) on step 85000 - 3 1.00001 4.91375e-06 - 4 109.47 0.000441284 ----------------- Step 85000 ----- CPU = 223.9533 (sec) ---------------- -TotEng = -3333.0973 KinEng = 664.5709 Temp = 306.2497 -PotEng = -3997.6681 E_bond = 1.2637 E_angle = 2.8946 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.1930 -E_coul = 14759.8352 E_long = -19508.8546 Press = -188.4652 -Volume = 10839.2698 -SHAKE stats (type/ave/delta) on step 86000 - 3 1.00007 1.51063e-05 - 4 109.47 0.00108157 ----------------- Step 86000 ----- CPU = 226.5264 (sec) ---------------- -TotEng = -3331.7588 KinEng = 657.3841 Temp = 302.9378 -PotEng = -3989.1429 E_bond = 0.6204 E_angle = 2.6604 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.3094 -E_coul = 14830.7155 E_long = -19506.4487 Press = -1185.2665 -Volume = 10900.5955 -SHAKE stats (type/ave/delta) on step 87000 - 3 0.999943 5.68927e-06 - 4 109.47 0.00045451 ----------------- Step 87000 ----- CPU = 229.0988 (sec) ---------------- -TotEng = -3338.3469 KinEng = 650.8672 Temp = 299.9347 -PotEng = -3989.2140 E_bond = 1.2453 E_angle = 3.9514 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.1701 -E_coul = 14729.1081 E_long = -19508.6888 Press = 836.9961 -Volume = 10677.7035 -SHAKE stats (type/ave/delta) on step 88000 - 3 1.00006 8.4521e-06 - 4 109.47 0.000920376 ----------------- Step 88000 ----- CPU = 231.6931 (sec) ---------------- -TotEng = -3354.1755 KinEng = 687.8228 Temp = 316.9647 -PotEng = -4041.9983 E_bond = 2.5577 E_angle = 4.6369 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9506 -E_coul = 14698.3368 E_long = -19511.4804 Press = 90.5823 -Volume = 10736.9031 -SHAKE stats (type/ave/delta) on step 89000 - 3 1.00015 6.70922e-06 - 4 109.47 0.000512052 ----------------- Step 89000 ----- CPU = 234.3218 (sec) ---------------- -TotEng = -3472.4330 KinEng = 609.9708 Temp = 281.0887 -PotEng = -4082.4038 E_bond = 1.7764 E_angle = 5.4873 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.2759 -E_coul = 14622.9523 E_long = -19508.8957 Press = 293.1971 -Volume = 10645.1422 -SHAKE stats (type/ave/delta) on step 90000 - 3 0.999969 3.4986e-06 - 4 109.47 0.000351218 ----------------- Step 90000 ----- CPU = 236.9417 (sec) ---------------- -TotEng = -3386.8967 KinEng = 653.8445 Temp = 301.3067 -PotEng = -4040.7412 E_bond = 1.0510 E_angle = 3.0663 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.0853 -E_coul = 14674.7708 E_long = -19507.7145 Press = 242.8113 -Volume = 10877.3529 -SHAKE stats (type/ave/delta) on step 91000 - 3 1.00001 5.8932e-06 - 4 109.47 0.000557389 ----------------- Step 91000 ----- CPU = 239.4618 (sec) ---------------- -TotEng = -3375.4363 KinEng = 653.0793 Temp = 300.9541 -PotEng = -4028.5156 E_bond = 0.5126 E_angle = 2.1700 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9461 -E_coul = 14695.4837 E_long = -19510.6281 Press = 757.0494 -Volume = 10697.5784 -SHAKE stats (type/ave/delta) on step 92000 - 3 0.999922 9.09257e-06 - 4 109.47 0.000836974 ----------------- Step 92000 ----- CPU = 242.0295 (sec) ---------------- -TotEng = -3347.6896 KinEng = 673.6774 Temp = 310.4461 -PotEng = -4021.3670 E_bond = 2.7372 E_angle = 2.3113 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.4488 -E_coul = 14681.1662 E_long = -19509.0304 Press = 398.0776 -Volume = 11025.5700 -SHAKE stats (type/ave/delta) on step 93000 - 3 0.999971 1.10657e-05 - 4 109.47 0.00117119 ----------------- Step 93000 ----- CPU = 244.5440 (sec) ---------------- -TotEng = -3381.6258 KinEng = 645.2368 Temp = 297.3401 -PotEng = -4026.8626 E_bond = 2.6228 E_angle = 2.2100 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8745 -E_coul = 14715.4375 E_long = -19507.0074 Press = -206.7420 -Volume = 11036.3284 -SHAKE stats (type/ave/delta) on step 94000 - 3 1.00001 1.04438e-05 - 4 109.47 0.00105348 ----------------- Step 94000 ----- CPU = 247.0807 (sec) ---------------- -TotEng = -3344.9862 KinEng = 650.7278 Temp = 299.8705 -PotEng = -3995.7140 E_bond = 2.8546 E_angle = 2.0121 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.8723 -E_coul = 14706.3940 E_long = -19509.8470 Press = 554.7508 -Volume = 11155.2857 -SHAKE stats (type/ave/delta) on step 95000 - 3 1.00016 1.69373e-05 - 4 109.47 0.00119697 ----------------- Step 95000 ----- CPU = 249.5708 (sec) ---------------- -TotEng = -3344.8760 KinEng = 659.9015 Temp = 304.0979 -PotEng = -4004.7775 E_bond = 3.1925 E_angle = 3.5433 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.2746 -E_coul = 14717.3870 E_long = -19505.1749 Press = -124.3741 -Volume = 11241.2937 -SHAKE stats (type/ave/delta) on step 96000 - 3 0.999866 3.89426e-06 - 4 109.47 0.000362911 ----------------- Step 96000 ----- CPU = 252.1041 (sec) ---------------- -TotEng = -3381.9871 KinEng = 655.5254 Temp = 302.0813 -PotEng = -4037.5124 E_bond = 3.1998 E_angle = 2.5847 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1462 -E_coul = 14735.0937 E_long = -19506.5367 Press = -417.1190 -Volume = 10767.5121 -SHAKE stats (type/ave/delta) on step 97000 - 3 0.999908 6.55099e-06 - 4 109.47 0.000477112 ----------------- Step 97000 ----- CPU = 254.8412 (sec) ---------------- -TotEng = -3342.4093 KinEng = 666.1860 Temp = 306.9940 -PotEng = -4008.5953 E_bond = 3.8926 E_angle = 3.2225 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.8188 -E_coul = 14738.6568 E_long = -19509.1859 Press = -233.9654 -Volume = 10911.7254 -SHAKE stats (type/ave/delta) on step 98000 - 3 0.999872 3.92329e-06 - 4 109.47 0.000491962 ----------------- Step 98000 ----- CPU = 257.3995 (sec) ---------------- -TotEng = -3395.9465 KinEng = 645.0579 Temp = 297.2577 -PotEng = -4041.0045 E_bond = 1.5226 E_angle = 1.9688 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5641 -E_coul = 14746.9755 E_long = -19509.0354 Press = -960.4178 -Volume = 10887.1877 -SHAKE stats (type/ave/delta) on step 99000 - 3 0.999986 6.78206e-06 - 4 109.47 0.000631311 ----------------- Step 99000 ----- CPU = 259.9927 (sec) ---------------- -TotEng = -3405.3579 KinEng = 662.4514 Temp = 305.2730 -PotEng = -4067.8094 E_bond = 2.8031 E_angle = 1.3426 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.9387 -E_coul = 14633.6321 E_long = -19508.5258 Press = 691.3339 -Volume = 10682.2139 -SHAKE stats (type/ave/delta) on step 100000 - 3 0.999966 4.07997e-06 - 4 109.47 0.000398846 ----------------- Step 100000 ----- CPU = 262.5668 (sec) ---------------- -TotEng = -3322.7040 KinEng = 664.7507 Temp = 306.3325 -PotEng = -3987.4547 E_bond = 3.2328 E_angle = 2.9591 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.5107 -E_coul = 14803.1014 E_long = -19509.2587 Press = -335.8828 -Volume = 10913.4022 -SHAKE stats (type/ave/delta) on step 101000 - 3 0.999973 7.56886e-06 - 4 109.47 0.000991994 ----------------- Step 101000 ----- CPU = 265.1339 (sec) ---------------- -TotEng = -3352.1024 KinEng = 654.6769 Temp = 301.6903 -PotEng = -4006.7793 E_bond = 1.2778 E_angle = 2.7799 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.9895 -E_coul = 14704.8106 E_long = -19509.6372 Press = 999.4650 -Volume = 10790.9390 -SHAKE stats (type/ave/delta) on step 102000 - 3 0.999879 5.22384e-06 - 4 109.47 0.000388435 ----------------- Step 102000 ----- CPU = 267.7305 (sec) ---------------- -TotEng = -3383.2798 KinEng = 617.9214 Temp = 284.7525 -PotEng = -4001.2011 E_bond = 2.5797 E_angle = 4.1474 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.6957 -E_coul = 14761.4376 E_long = -19508.0615 Press = -253.6443 -Volume = 10799.4781 -SHAKE stats (type/ave/delta) on step 103000 - 3 1.00001 4.58393e-06 - 4 109.47 0.000422812 ----------------- Step 103000 ----- CPU = 270.3038 (sec) ---------------- -TotEng = -3363.1906 KinEng = 644.0215 Temp = 296.7800 -PotEng = -4007.2121 E_bond = 2.9067 E_angle = 3.4328 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7515 -E_coul = 14787.4429 E_long = -19507.7461 Press = -1115.9352 -Volume = 10940.0326 -SHAKE stats (type/ave/delta) on step 104000 - 3 1.00002 8.42634e-06 - 4 109.47 0.000616045 ----------------- Step 104000 ----- CPU = 272.9016 (sec) ---------------- -TotEng = -3400.9153 KinEng = 667.3646 Temp = 307.5371 -PotEng = -4068.2800 E_bond = 2.6622 E_angle = 2.1175 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.6731 -E_coul = 14636.1283 E_long = -19511.8611 Press = 891.7742 -Volume = 10625.2899 -SHAKE stats (type/ave/delta) on step 105000 - 3 1.00003 3.6649e-06 - 4 109.47 0.000400373 ----------------- Step 105000 ----- CPU = 275.4748 (sec) ---------------- -TotEng = -3358.7226 KinEng = 651.6266 Temp = 300.2846 -PotEng = -4010.3492 E_bond = 1.4068 E_angle = 2.7525 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.0483 -E_coul = 14788.2513 E_long = -19509.8082 Press = -928.7997 -Volume = 10982.6466 -SHAKE stats (type/ave/delta) on step 106000 - 3 0.99998 4.19398e-06 - 4 109.47 0.00041429 ----------------- Step 106000 ----- CPU = 278.0575 (sec) ---------------- -TotEng = -3359.7985 KinEng = 647.7469 Temp = 298.4968 -PotEng = -4007.5454 E_bond = 2.2071 E_angle = 3.8528 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6263 -E_coul = 14736.0203 E_long = -19508.2518 Press = 127.1656 -Volume = 10796.5320 -SHAKE stats (type/ave/delta) on step 107000 - 3 1.00009 5.77386e-06 - 4 109.47 0.000449493 ----------------- Step 107000 ----- CPU = 280.6715 (sec) ---------------- -TotEng = -3410.7803 KinEng = 658.0669 Temp = 303.2525 -PotEng = -4068.8472 E_bond = 3.0438 E_angle = 1.6513 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 835.7892 -E_coul = 14600.8773 E_long = -19510.2088 Press = 1889.9585 -Volume = 10567.0840 -SHAKE stats (type/ave/delta) on step 108000 - 3 0.999953 5.59478e-06 - 4 109.47 0.00046323 ----------------- Step 108000 ----- CPU = 283.3857 (sec) ---------------- -TotEng = -3332.7882 KinEng = 643.9148 Temp = 296.7309 -PotEng = -3976.7030 E_bond = 1.2939 E_angle = 1.9075 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.2796 -E_coul = 14849.7634 E_long = -19506.9474 Press = -1635.1534 -Volume = 10924.3076 -SHAKE stats (type/ave/delta) on step 109000 - 3 1.00003 7.46914e-06 - 4 109.47 0.000602461 ----------------- Step 109000 ----- CPU = 286.0345 (sec) ---------------- -TotEng = -3327.2253 KinEng = 632.3944 Temp = 291.4220 -PotEng = -3959.6197 E_bond = 1.1515 E_angle = 3.2362 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.2674 -E_coul = 14813.4989 E_long = -19508.7738 Press = 13.1743 -Volume = 10891.8572 -SHAKE stats (type/ave/delta) on step 110000 - 3 0.999998 4.7642e-06 - 4 109.47 0.000394075 ----------------- Step 110000 ----- CPU = 288.5822 (sec) ---------------- -TotEng = -3356.4561 KinEng = 644.8129 Temp = 297.1447 -PotEng = -4001.2690 E_bond = 2.7432 E_angle = 1.9789 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5032 -E_coul = 14748.1794 E_long = -19508.6736 Press = -94.3609 -Volume = 10771.2451 -SHAKE stats (type/ave/delta) on step 111000 - 3 1 4.29539e-06 - 4 109.47 0.000394212 ----------------- Step 111000 ----- CPU = 291.1244 (sec) ---------------- -TotEng = -3364.7036 KinEng = 631.4599 Temp = 290.9914 -PotEng = -3996.1634 E_bond = 1.0598 E_angle = 1.4086 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.2092 -E_coul = 14770.9081 E_long = -19506.7491 Press = 45.7150 -Volume = 10656.9627 -SHAKE stats (type/ave/delta) on step 112000 - 3 0.999993 5.97349e-06 - 4 109.47 0.000530948 ----------------- Step 112000 ----- CPU = 293.7292 (sec) ---------------- -TotEng = -3367.1494 KinEng = 657.5294 Temp = 303.0048 -PotEng = -4024.6787 E_bond = 1.1431 E_angle = 2.7189 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.1585 -E_coul = 14692.8394 E_long = -19508.5386 Press = 1360.5807 -Volume = 10458.5995 -SHAKE stats (type/ave/delta) on step 113000 - 3 0.999941 6.42162e-06 - 4 109.47 0.000768703 ----------------- Step 113000 ----- CPU = 296.3126 (sec) ---------------- -TotEng = -3420.5670 KinEng = 656.2383 Temp = 302.4098 -PotEng = -4076.8052 E_bond = 2.1259 E_angle = 0.9715 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.0794 -E_coul = 14625.7276 E_long = -19510.7096 Press = 558.7891 -Volume = 10631.8024 -SHAKE stats (type/ave/delta) on step 114000 - 3 1.00007 7.13822e-06 - 4 109.47 0.000556798 ----------------- Step 114000 ----- CPU = 298.9356 (sec) ---------------- -TotEng = -3316.1311 KinEng = 658.9383 Temp = 303.6541 -PotEng = -3975.0694 E_bond = 0.9589 E_angle = 0.8165 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.0111 -E_coul = 14778.5119 E_long = -19509.3678 Press = 510.3562 -Volume = 10917.0900 -SHAKE stats (type/ave/delta) on step 115000 - 3 1.00008 3.68787e-06 - 4 109.47 0.00037612 ----------------- Step 115000 ----- CPU = 301.5526 (sec) ---------------- -TotEng = -3331.1548 KinEng = 649.4768 Temp = 299.2940 -PotEng = -3980.6316 E_bond = 2.8578 E_angle = 3.0256 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.8803 -E_coul = 14832.2763 E_long = -19508.6716 Press = -1006.1903 -Volume = 10737.9592 -SHAKE stats (type/ave/delta) on step 116000 - 3 0.999933 4.7877e-06 - 4 109.47 0.00051974 ----------------- Step 116000 ----- CPU = 304.1801 (sec) ---------------- -TotEng = -3395.5939 KinEng = 636.4618 Temp = 293.2964 -PotEng = -4032.0557 E_bond = 1.5032 E_angle = 2.3295 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.7682 -E_coul = 14685.7825 E_long = -19506.4392 Press = 584.0460 -Volume = 10710.4563 -SHAKE stats (type/ave/delta) on step 117000 - 3 0.999984 9.3518e-06 - 4 109.47 0.000678252 ----------------- Step 117000 ----- CPU = 306.7505 (sec) ---------------- -TotEng = -3327.8393 KinEng = 639.7426 Temp = 294.8082 -PotEng = -3967.5819 E_bond = 2.3728 E_angle = 2.8036 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4821 -E_coul = 14775.5299 E_long = -19507.7704 Press = 385.4708 -Volume = 10730.5846 -SHAKE stats (type/ave/delta) on step 118000 - 3 1.00007 4.17951e-06 - 4 109.47 0.000393709 ----------------- Step 118000 ----- CPU = 309.3614 (sec) ---------------- -TotEng = -3369.7343 KinEng = 662.0922 Temp = 305.1075 -PotEng = -4031.8265 E_bond = 1.3588 E_angle = 1.9618 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.2324 -E_coul = 14676.2682 E_long = -19508.6477 Press = 893.1467 -Volume = 10776.8624 -SHAKE stats (type/ave/delta) on step 119000 - 3 1.00004 1.67072e-05 - 4 109.47 0.000899991 ----------------- Step 119000 ----- CPU = 311.9382 (sec) ---------------- -TotEng = -3348.8582 KinEng = 672.3043 Temp = 309.8134 -PotEng = -4021.1625 E_bond = 1.6070 E_angle = 2.1588 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.0733 -E_coul = 14666.0770 E_long = -19507.0787 Press = 971.4831 -Volume = 10834.3536 -SHAKE stats (type/ave/delta) on step 120000 - 3 0.99993 4.16998e-06 - 4 109.47 0.000396193 ----------------- Step 120000 ----- CPU = 314.6622 (sec) ---------------- -TotEng = -3461.5138 KinEng = 612.9746 Temp = 282.4729 -PotEng = -4074.4885 E_bond = 1.2159 E_angle = 4.5779 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.3842 -E_coul = 14665.5640 E_long = -19509.2305 Press = -273.6322 -Volume = 10695.9203 -SHAKE stats (type/ave/delta) on step 121000 - 3 1.00008 1.00661e-05 - 4 109.47 0.000725403 ----------------- Step 121000 ----- CPU = 317.2919 (sec) ---------------- -TotEng = -3358.8672 KinEng = 667.2844 Temp = 307.5001 -PotEng = -4026.1516 E_bond = 2.9420 E_angle = 2.2136 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.2873 -E_coul = 14710.8576 E_long = -19509.4521 Press = 112.3798 -Volume = 10854.9279 -SHAKE stats (type/ave/delta) on step 122000 - 3 1.00005 4.28484e-06 - 4 109.47 0.000353814 ----------------- Step 122000 ----- CPU = 319.9598 (sec) ---------------- -TotEng = -3389.0023 KinEng = 637.0513 Temp = 293.5680 -PotEng = -4026.0536 E_bond = 2.0390 E_angle = 1.3731 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 875.7538 -E_coul = 14602.2924 E_long = -19507.5120 Press = 1991.4585 -Volume = 10937.7804 -SHAKE stats (type/ave/delta) on step 123000 - 3 1.00004 5.90739e-06 - 4 109.47 0.000638255 ----------------- Step 123000 ----- CPU = 322.5978 (sec) ---------------- -TotEng = -3352.2239 KinEng = 671.0719 Temp = 309.2455 -PotEng = -4023.2958 E_bond = 1.9686 E_angle = 3.1269 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.7579 -E_coul = 14786.8916 E_long = -19510.0408 Press = -1234.2697 -Volume = 10936.9540 -SHAKE stats (type/ave/delta) on step 124000 - 3 0.999994 6.17428e-06 - 4 109.47 0.000631089 ----------------- Step 124000 ----- CPU = 325.2513 (sec) ---------------- -TotEng = -3359.7100 KinEng = 659.4836 Temp = 303.9053 -PotEng = -4019.1936 E_bond = 2.0520 E_angle = 2.1931 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.3133 -E_coul = 14721.3658 E_long = -19509.1178 Press = 318.3882 -Volume = 10625.3471 -SHAKE stats (type/ave/delta) on step 125000 - 3 1.00006 1.78086e-05 - 4 109.47 0.00118137 ----------------- Step 125000 ----- CPU = 327.8930 (sec) ---------------- -TotEng = -3387.3799 KinEng = 640.3779 Temp = 295.1010 -PotEng = -4027.7578 E_bond = 1.0712 E_angle = 3.0602 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1804 -E_coul = 14732.7942 E_long = -19506.8637 Press = -497.7773 -Volume = 10801.9436 -SHAKE stats (type/ave/delta) on step 126000 - 3 0.999897 1.29644e-05 - 4 109.47 0.00139213 ----------------- Step 126000 ----- CPU = 330.5917 (sec) ---------------- -TotEng = -3316.2914 KinEng = 644.6924 Temp = 297.0892 -PotEng = -3960.9838 E_bond = 0.8270 E_angle = 2.2713 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.4770 -E_coul = 14825.2231 E_long = -19506.7823 Press = -520.1221 -Volume = 10997.0086 -SHAKE stats (type/ave/delta) on step 127000 - 3 0.99998 7.14873e-06 - 4 109.47 0.000582573 ----------------- Step 127000 ----- CPU = 333.3613 (sec) ---------------- -TotEng = -3362.6722 KinEng = 662.0308 Temp = 305.0791 -PotEng = -4024.7030 E_bond = 1.3894 E_angle = 2.3564 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.6866 -E_coul = 14671.6779 E_long = -19506.8133 Press = 735.5046 -Volume = 10746.7477 -SHAKE stats (type/ave/delta) on step 128000 - 3 1.00007 9.47096e-06 - 4 109.47 0.00065317 ----------------- Step 128000 ----- CPU = 336.0695 (sec) ---------------- -TotEng = -3363.3411 KinEng = 640.5278 Temp = 295.1700 -PotEng = -4003.8689 E_bond = 2.7879 E_angle = 3.4693 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0545 -E_coul = 14720.2999 E_long = -19508.4804 Press = 804.4823 -Volume = 10777.6025 -SHAKE stats (type/ave/delta) on step 129000 - 3 1.00009 7.03837e-06 - 4 109.47 0.000620448 ----------------- Step 129000 ----- CPU = 338.7688 (sec) ---------------- -TotEng = -3376.5376 KinEng = 664.3832 Temp = 306.1632 -PotEng = -4040.9208 E_bond = 2.5435 E_angle = 3.0495 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7240 -E_coul = 14685.7386 E_long = -19507.9765 Press = 246.4119 -Volume = 10716.6370 -SHAKE stats (type/ave/delta) on step 130000 - 3 1.00011 5.89797e-06 - 4 109.47 0.000612352 ----------------- Step 130000 ----- CPU = 341.5069 (sec) ---------------- -TotEng = -3326.4286 KinEng = 635.5339 Temp = 292.8688 -PotEng = -3961.9625 E_bond = 1.4747 E_angle = 5.9125 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.0765 -E_coul = 14826.4703 E_long = -19508.8966 Press = -205.6695 -Volume = 10949.4939 -SHAKE stats (type/ave/delta) on step 131000 - 3 1.00001 6.43737e-06 - 4 109.47 0.000596843 ----------------- Step 131000 ----- CPU = 344.3175 (sec) ---------------- -TotEng = -3354.8357 KinEng = 673.0103 Temp = 310.1388 -PotEng = -4027.8460 E_bond = 2.7688 E_angle = 2.9257 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.1613 -E_coul = 14709.2966 E_long = -19509.9984 Press = -135.2071 -Volume = 10983.1632 -SHAKE stats (type/ave/delta) on step 132000 - 3 1.0001 3.4564e-06 - 4 109.47 0.000355054 ----------------- Step 132000 ----- CPU = 346.9260 (sec) ---------------- -TotEng = -3372.2868 KinEng = 661.1714 Temp = 304.6831 -PotEng = -4033.4582 E_bond = 2.2835 E_angle = 4.1552 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9030 -E_coul = 14728.3480 E_long = -19511.1478 Press = -461.2548 -Volume = 10916.3895 -SHAKE stats (type/ave/delta) on step 133000 - 3 0.999888 1.01818e-05 - 4 109.47 0.000964251 ----------------- Step 133000 ----- CPU = 349.4453 (sec) ---------------- -TotEng = -3355.5560 KinEng = 640.7610 Temp = 295.2775 -PotEng = -3996.3170 E_bond = 1.4184 E_angle = 5.4982 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6415 -E_coul = 14765.1697 E_long = -19509.0449 Press = -599.1217 -Volume = 11038.0437 -SHAKE stats (type/ave/delta) on step 134000 - 3 0.99995 7.66857e-06 - 4 109.47 0.000650711 ----------------- Step 134000 ----- CPU = 351.9919 (sec) ---------------- -TotEng = -3397.1796 KinEng = 660.9618 Temp = 304.5865 -PotEng = -4058.1414 E_bond = 1.5804 E_angle = 3.1141 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.5163 -E_coul = 14693.3468 E_long = -19507.6990 Press = -645.2380 -Volume = 10904.3990 -SHAKE stats (type/ave/delta) on step 135000 - 3 1.0001 5.0033e-06 - 4 109.47 0.000371745 ----------------- Step 135000 ----- CPU = 354.5416 (sec) ---------------- -TotEng = -3380.2373 KinEng = 653.0014 Temp = 300.9182 -PotEng = -4033.2387 E_bond = 2.7001 E_angle = 2.4783 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.0479 -E_coul = 14700.3438 E_long = -19510.8088 Press = -133.5732 -Volume = 10808.6215 -SHAKE stats (type/ave/delta) on step 136000 - 3 0.999982 7.07728e-06 - 4 109.47 0.000512779 ----------------- Step 136000 ----- CPU = 357.0976 (sec) ---------------- -TotEng = -3364.5827 KinEng = 627.7341 Temp = 289.2744 -PotEng = -3992.3168 E_bond = 3.2985 E_angle = 3.4949 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.7564 -E_coul = 14787.3698 E_long = -19509.2364 Press = -590.6319 -Volume = 10932.6217 -SHAKE stats (type/ave/delta) on step 137000 - 3 1.00004 1.08466e-05 - 4 109.47 0.00115285 ----------------- Step 137000 ----- CPU = 359.7006 (sec) ---------------- -TotEng = -3372.7399 KinEng = 659.9511 Temp = 304.1208 -PotEng = -4032.6909 E_bond = 1.2958 E_angle = 4.2999 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6537 -E_coul = 14692.0187 E_long = -19507.9590 Press = 105.8697 -Volume = 10898.9383 -SHAKE stats (type/ave/delta) on step 138000 - 3 0.999977 1.0667e-05 - 4 109.47 0.00071954 ----------------- Step 138000 ----- CPU = 362.3204 (sec) ---------------- -TotEng = -3391.8903 KinEng = 636.7641 Temp = 293.4357 -PotEng = -4028.6545 E_bond = 1.3448 E_angle = 1.1863 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3431 -E_coul = 14734.4339 E_long = -19507.9626 Press = -244.1717 -Volume = 10687.1849 -SHAKE stats (type/ave/delta) on step 139000 - 3 1.00005 4.13922e-06 - 4 109.47 0.000479518 ----------------- Step 139000 ----- CPU = 364.9132 (sec) ---------------- -TotEng = -3339.2859 KinEng = 648.6823 Temp = 298.9278 -PotEng = -3987.9681 E_bond = 1.2435 E_angle = 6.2435 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.2257 -E_coul = 14769.1047 E_long = -19508.7854 Press = 91.5910 -Volume = 10740.3597 -SHAKE stats (type/ave/delta) on step 140000 - 3 1.00005 4.43748e-06 - 4 109.47 0.000427052 ----------------- Step 140000 ----- CPU = 367.5219 (sec) ---------------- -TotEng = -3287.3255 KinEng = 659.0603 Temp = 303.7103 -PotEng = -3946.3858 E_bond = 3.4844 E_angle = 3.8679 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.9195 -E_coul = 14807.2459 E_long = -19508.9034 Press = -211.3720 -Volume = 11084.6088 -SHAKE stats (type/ave/delta) on step 141000 - 3 0.999998 8.63678e-06 - 4 109.47 0.000716234 ----------------- Step 141000 ----- CPU = 370.1242 (sec) ---------------- -TotEng = -3312.4983 KinEng = 704.8151 Temp = 324.7951 -PotEng = -4017.3134 E_bond = 1.2256 E_angle = 4.9707 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.8521 -E_coul = 14703.2822 E_long = -19508.6440 Press = 853.4740 -Volume = 10733.0480 -SHAKE stats (type/ave/delta) on step 142000 - 3 0.999968 7.38215e-06 - 4 109.47 0.000765884 ----------------- Step 142000 ----- CPU = 372.7171 (sec) ---------------- -TotEng = -3299.9106 KinEng = 669.8400 Temp = 308.6778 -PotEng = -3969.7507 E_bond = 3.5903 E_angle = 4.5972 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.8842 -E_coul = 14747.8773 E_long = -19508.6996 Press = 526.0473 -Volume = 10869.1740 -SHAKE stats (type/ave/delta) on step 143000 - 3 0.999927 3.84781e-06 - 4 109.47 0.000379004 ----------------- Step 143000 ----- CPU = 375.5013 (sec) ---------------- -TotEng = -3353.8386 KinEng = 662.8617 Temp = 305.4620 -PotEng = -4016.7003 E_bond = 1.2698 E_angle = 6.5867 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.5029 -E_coul = 14753.6187 E_long = -19508.6784 Press = -212.7571 -Volume = 10740.5651 -SHAKE stats (type/ave/delta) on step 144000 - 3 0.999884 2.61332e-05 - 4 109.47 0.0022663 ----------------- Step 144000 ----- CPU = 378.1438 (sec) ---------------- -TotEng = -3389.5269 KinEng = 643.6026 Temp = 296.5870 -PotEng = -4033.1295 E_bond = 1.6671 E_angle = 2.5866 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3450 -E_coul = 14720.4665 E_long = -19508.1946 Press = 68.7726 -Volume = 10561.3252 -SHAKE stats (type/ave/delta) on step 145000 - 3 1.00001 1.31767e-05 - 4 109.47 0.00155876 ----------------- Step 145000 ----- CPU = 380.7506 (sec) ---------------- -TotEng = -3399.4763 KinEng = 654.8093 Temp = 301.7513 -PotEng = -4054.2857 E_bond = 3.8447 E_angle = 3.9602 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.9339 -E_coul = 14691.9043 E_long = -19509.9288 Press = -551.1289 -Volume = 10841.4527 -SHAKE stats (type/ave/delta) on step 146000 - 3 1.00002 5.92298e-06 - 4 109.47 0.000410846 ----------------- Step 146000 ----- CPU = 383.3178 (sec) ---------------- -TotEng = -3388.3240 KinEng = 645.2954 Temp = 297.3671 -PotEng = -4033.6194 E_bond = 3.1035 E_angle = 4.5231 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 828.3146 -E_coul = 14637.1852 E_long = -19506.7458 Press = 1007.1760 -Volume = 10885.0768 -SHAKE stats (type/ave/delta) on step 147000 - 3 1.00002 1.11985e-05 - 4 109.47 0.00100588 ----------------- Step 147000 ----- CPU = 385.9519 (sec) ---------------- -TotEng = -3366.2511 KinEng = 664.0179 Temp = 305.9949 -PotEng = -4030.2690 E_bond = 1.6176 E_angle = 4.3887 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8967 -E_coul = 14728.5691 E_long = -19508.7411 Press = -239.9148 -Volume = 10838.7921 -SHAKE stats (type/ave/delta) on step 148000 - 3 1.00012 4.39206e-06 - 4 109.47 0.000399531 ----------------- Step 148000 ----- CPU = 388.6067 (sec) ---------------- -TotEng = -3363.2236 KinEng = 638.8842 Temp = 294.4127 -PotEng = -4002.1078 E_bond = 1.4805 E_angle = 3.6735 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3747 -E_coul = 14732.9840 E_long = -19506.6205 Press = -59.9105 -Volume = 10974.4503 -SHAKE stats (type/ave/delta) on step 149000 - 3 1.00007 9.6878e-06 - 4 109.47 0.000799329 ----------------- Step 149000 ----- CPU = 391.2973 (sec) ---------------- -TotEng = -3435.8692 KinEng = 637.8206 Temp = 293.9225 -PotEng = -4073.6898 E_bond = 1.0339 E_angle = 5.0979 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4943 -E_coul = 14657.1135 E_long = -19509.4293 Press = -89.9684 -Volume = 10773.3134 -SHAKE stats (type/ave/delta) on step 150000 - 3 1.00005 4.75466e-06 - 4 109.47 0.000408107 ----------------- Step 150000 ----- CPU = 393.9823 (sec) ---------------- -TotEng = -3354.2439 KinEng = 669.0713 Temp = 308.3235 -PotEng = -4023.3152 E_bond = 0.8235 E_angle = 5.5036 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4884 -E_coul = 14720.9744 E_long = -19507.1050 Press = -63.7602 -Volume = 10855.1460 -SHAKE stats (type/ave/delta) on step 151000 - 3 0.999963 4.85028e-06 - 4 109.47 0.000526088 ----------------- Step 151000 ----- CPU = 396.5803 (sec) ---------------- -TotEng = -3354.1902 KinEng = 647.6738 Temp = 298.4631 -PotEng = -4001.8640 E_bond = 2.4840 E_angle = 4.3732 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.6378 -E_coul = 14758.5313 E_long = -19508.8902 Press = -422.6589 -Volume = 10938.3287 -SHAKE stats (type/ave/delta) on step 152000 - 3 1.00002 4.49188e-06 - 4 109.47 0.000436944 ----------------- Step 152000 ----- CPU = 399.1970 (sec) ---------------- -TotEng = -3409.3164 KinEng = 622.8848 Temp = 287.0398 -PotEng = -4032.2012 E_bond = 1.7217 E_angle = 4.7981 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0808 -E_coul = 14714.9248 E_long = -19511.7266 Press = 155.0357 -Volume = 10724.6462 -SHAKE stats (type/ave/delta) on step 153000 - 3 0.999992 4.939e-06 - 4 109.47 0.000387878 ----------------- Step 153000 ----- CPU = 401.8966 (sec) ---------------- -TotEng = -3402.8989 KinEng = 610.8191 Temp = 281.4796 -PotEng = -4013.7180 E_bond = 0.8210 E_angle = 1.4441 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3074 -E_coul = 14722.6198 E_long = -19508.9103 Press = -3.2224 -Volume = 10830.7173 -SHAKE stats (type/ave/delta) on step 154000 - 3 0.999928 8.20347e-06 - 4 109.47 0.000609906 ----------------- Step 154000 ----- CPU = 404.8694 (sec) ---------------- -TotEng = -3364.7130 KinEng = 671.9619 Temp = 309.6556 -PotEng = -4036.6749 E_bond = 0.8721 E_angle = 2.0194 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.8121 -E_coul = 14705.2239 E_long = -19509.6024 Press = 96.8631 -Volume = 10970.0387 -SHAKE stats (type/ave/delta) on step 155000 - 3 0.999962 5.74452e-06 - 4 109.47 0.000487316 ----------------- Step 155000 ----- CPU = 407.6182 (sec) ---------------- -TotEng = -3366.7865 KinEng = 671.6415 Temp = 309.5080 -PotEng = -4038.4280 E_bond = 1.7761 E_angle = 2.6470 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.7086 -E_coul = 14687.8550 E_long = -19509.4147 Press = 160.2448 -Volume = 10874.9572 -SHAKE stats (type/ave/delta) on step 156000 - 3 1.00001 3.91445e-06 - 4 109.47 0.00035021 ----------------- Step 156000 ----- CPU = 410.3278 (sec) ---------------- -TotEng = -3324.1055 KinEng = 685.1494 Temp = 315.7327 -PotEng = -4009.2549 E_bond = 2.5452 E_angle = 2.3440 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.1024 -E_coul = 14719.1329 E_long = -19508.3793 Press = 54.6071 -Volume = 11085.1217 -SHAKE stats (type/ave/delta) on step 157000 - 3 1.00002 8.10387e-06 - 4 109.47 0.00069357 ----------------- Step 157000 ----- CPU = 413.0869 (sec) ---------------- -TotEng = -3386.7276 KinEng = 619.7559 Temp = 285.5979 -PotEng = -4006.4834 E_bond = 3.8232 E_angle = 1.4773 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.2243 -E_coul = 14708.4088 E_long = -19507.4170 Press = 693.7914 -Volume = 10808.0175 -SHAKE stats (type/ave/delta) on step 158000 - 3 0.999945 4.77889e-06 - 4 109.47 0.000402245 ----------------- Step 158000 ----- CPU = 415.8037 (sec) ---------------- -TotEng = -3386.5456 KinEng = 635.4881 Temp = 292.8476 -PotEng = -4022.0336 E_bond = 1.8105 E_angle = 4.2727 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.0237 -E_coul = 14734.7767 E_long = -19510.9172 Press = -313.8610 -Volume = 10841.8205 -SHAKE stats (type/ave/delta) on step 159000 - 3 0.999938 7.41314e-06 - 4 109.47 0.000713689 ----------------- Step 159000 ----- CPU = 418.5807 (sec) ---------------- -TotEng = -3321.5083 KinEng = 638.4248 Temp = 294.2009 -PotEng = -3959.9331 E_bond = 1.5122 E_angle = 3.0326 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.0212 -E_coul = 14778.8781 E_long = -19506.3772 Press = 464.7350 -Volume = 10844.1096 -SHAKE stats (type/ave/delta) on step 160000 - 3 1.00002 4.65761e-06 - 4 109.47 0.000442643 ----------------- Step 160000 ----- CPU = 421.3532 (sec) ---------------- -TotEng = -3343.0480 KinEng = 650.1817 Temp = 299.6188 -PotEng = -3993.2298 E_bond = 2.0245 E_angle = 2.7912 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.0528 -E_coul = 14741.1147 E_long = -19507.2130 Press = 116.1192 -Volume = 10908.0543 -SHAKE stats (type/ave/delta) on step 161000 - 3 0.999949 3.65329e-06 - 4 109.47 0.000367867 ----------------- Step 161000 ----- CPU = 424.1211 (sec) ---------------- -TotEng = -3332.3700 KinEng = 660.9032 Temp = 304.5595 -PotEng = -3993.2732 E_bond = 0.9861 E_angle = 2.4905 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.3871 -E_coul = 14786.2541 E_long = -19506.3909 Press = -46.1557 -Volume = 10736.9915 -SHAKE stats (type/ave/delta) on step 162000 - 3 0.99999 6.59499e-06 - 4 109.47 0.000451343 ----------------- Step 162000 ----- CPU = 426.9157 (sec) ---------------- -TotEng = -3424.8504 KinEng = 637.1386 Temp = 293.6082 -PotEng = -4061.9889 E_bond = 0.2769 E_angle = 2.1036 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.0783 -E_coul = 14663.1398 E_long = -19507.5875 Press = 228.2986 -Volume = 10681.7100 -SHAKE stats (type/ave/delta) on step 163000 - 3 1.00003 4.16514e-06 - 4 109.47 0.000446696 ----------------- Step 163000 ----- CPU = 429.7231 (sec) ---------------- -TotEng = -3318.1329 KinEng = 686.7186 Temp = 316.4559 -PotEng = -4004.8515 E_bond = 1.1094 E_angle = 2.2153 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.9519 -E_coul = 14712.7468 E_long = -19506.8750 Press = 342.5020 -Volume = 11008.2834 -SHAKE stats (type/ave/delta) on step 164000 - 3 0.99998 6.82477e-06 - 4 109.47 0.000593233 ----------------- Step 164000 ----- CPU = 432.6436 (sec) ---------------- -TotEng = -3331.1609 KinEng = 664.6115 Temp = 306.2684 -PotEng = -3995.7724 E_bond = 0.6499 E_angle = 1.7268 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.9599 -E_coul = 14795.9292 E_long = -19510.0382 Press = -593.7650 -Volume = 11021.3632 -SHAKE stats (type/ave/delta) on step 165000 - 3 1.00005 6.08684e-06 - 4 109.47 0.000488658 ----------------- Step 165000 ----- CPU = 435.4895 (sec) ---------------- -TotEng = -3292.3147 KinEng = 676.7737 Temp = 311.8730 -PotEng = -3969.0883 E_bond = 0.8806 E_angle = 1.5997 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.2072 -E_coul = 14801.3229 E_long = -19509.0987 Press = -246.6705 -Volume = 10892.3019 -SHAKE stats (type/ave/delta) on step 166000 - 3 1.00013 1.42393e-05 - 4 109.47 0.00173478 ----------------- Step 166000 ----- CPU = 438.0853 (sec) ---------------- -TotEng = -3369.0596 KinEng = 629.1847 Temp = 289.9429 -PotEng = -3998.2443 E_bond = 1.2756 E_angle = 2.2643 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.2253 -E_coul = 14739.8110 E_long = -19510.8205 Press = 544.1686 -Volume = 10746.0963 -SHAKE stats (type/ave/delta) on step 167000 - 3 0.999945 3.75475e-06 - 4 109.47 0.000395926 ----------------- Step 167000 ----- CPU = 440.7225 (sec) ---------------- -TotEng = -3364.5324 KinEng = 658.6418 Temp = 303.5174 -PotEng = -4023.1742 E_bond = 1.0024 E_angle = 2.2276 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1796 -E_coul = 14744.0255 E_long = -19509.6092 Press = -422.2427 -Volume = 10815.1516 -SHAKE stats (type/ave/delta) on step 168000 - 3 0.999981 1.28421e-05 - 4 109.47 0.000977429 ----------------- Step 168000 ----- CPU = 443.3754 (sec) ---------------- -TotEng = -3341.9158 KinEng = 665.4477 Temp = 306.6537 -PotEng = -4007.3635 E_bond = 0.6613 E_angle = 1.3623 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.2888 -E_coul = 14706.4426 E_long = -19511.1183 Press = 1069.4389 -Volume = 10801.2090 -SHAKE stats (type/ave/delta) on step 169000 - 3 0.999966 4.50696e-06 - 4 109.47 0.000373035 ----------------- Step 169000 ----- CPU = 446.0105 (sec) ---------------- -TotEng = -3310.7735 KinEng = 647.5893 Temp = 298.4241 -PotEng = -3958.3628 E_bond = 0.8727 E_angle = 1.5022 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.5139 -E_coul = 14853.0002 E_long = -19507.2516 Press = -647.5280 -Volume = 10832.3504 -SHAKE stats (type/ave/delta) on step 170000 - 3 1.00004 5.20452e-06 - 4 109.47 0.00041458 ----------------- Step 170000 ----- CPU = 448.6655 (sec) ---------------- -TotEng = -3348.6487 KinEng = 676.4616 Temp = 311.7292 -PotEng = -4025.1103 E_bond = 0.9771 E_angle = 2.7679 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7510 -E_coul = 14721.1316 E_long = -19506.7379 Press = 146.8001 -Volume = 10715.0430 -SHAKE stats (type/ave/delta) on step 171000 - 3 0.999839 5.37716e-06 - 4 109.47 0.000478421 ----------------- Step 171000 ----- CPU = 451.3530 (sec) ---------------- -TotEng = -3440.8126 KinEng = 649.5915 Temp = 299.3468 -PotEng = -4090.4041 E_bond = 1.0930 E_angle = 0.9397 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.6972 -E_coul = 14622.1763 E_long = -19509.3103 Press = 468.3559 -Volume = 10661.8366 -SHAKE stats (type/ave/delta) on step 172000 - 3 1.00009 3.74683e-06 - 4 109.47 0.00038413 ----------------- Step 172000 ----- CPU = 454.0701 (sec) ---------------- -TotEng = -3409.8247 KinEng = 631.6809 Temp = 291.0932 -PotEng = -4041.5056 E_bond = 1.2314 E_angle = 2.1463 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.4703 -E_coul = 14684.3111 E_long = -19509.6646 Press = 329.4311 -Volume = 10710.3179 -SHAKE stats (type/ave/delta) on step 173000 - 3 1.00009 1.24929e-05 - 4 109.47 0.000913852 ----------------- Step 173000 ----- CPU = 456.7256 (sec) ---------------- -TotEng = -3400.2083 KinEng = 629.9895 Temp = 290.3138 -PotEng = -4030.1978 E_bond = 0.5467 E_angle = 1.9306 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.3463 -E_coul = 14759.8248 E_long = -19507.8462 Press = -1158.4434 -Volume = 11023.3551 -SHAKE stats (type/ave/delta) on step 174000 - 3 1.00001 8.71695e-06 - 4 109.47 0.000748383 ----------------- Step 174000 ----- CPU = 459.3457 (sec) ---------------- -TotEng = -3338.9842 KinEng = 610.9947 Temp = 281.5605 -PotEng = -3949.9789 E_bond = 0.4511 E_angle = 2.8014 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3472 -E_coul = 14818.4803 E_long = -19508.0588 Press = -161.3716 -Volume = 11148.4757 -SHAKE stats (type/ave/delta) on step 175000 - 3 1.00002 5.20327e-06 - 4 109.47 0.000440837 ----------------- Step 175000 ----- CPU = 462.0287 (sec) ---------------- -TotEng = -3400.3782 KinEng = 648.8807 Temp = 299.0193 -PotEng = -4049.2589 E_bond = 0.7469 E_angle = 0.6930 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.1233 -E_coul = 14692.5517 E_long = -19507.3737 Press = -491.1776 -Volume = 11075.3294 -SHAKE stats (type/ave/delta) on step 176000 - 3 0.999921 9.36038e-06 - 4 109.47 0.000705559 ----------------- Step 176000 ----- CPU = 464.8377 (sec) ---------------- -TotEng = -3298.9515 KinEng = 675.9468 Temp = 311.4920 -PotEng = -3974.8984 E_bond = 0.7002 E_angle = 0.9025 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8468 -E_coul = 14784.0776 E_long = -19509.4255 Press = 739.6516 -Volume = 10657.2800 -SHAKE stats (type/ave/delta) on step 177000 - 3 0.999972 5.90378e-06 - 4 109.47 0.000540973 ----------------- Step 177000 ----- CPU = 467.4658 (sec) ---------------- -TotEng = -3392.5622 KinEng = 667.3626 Temp = 307.5361 -PotEng = -4059.9248 E_bond = 1.1059 E_angle = 1.3323 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.6626 -E_coul = 14642.5433 E_long = -19509.5688 Press = 782.1770 -Volume = 10869.4776 -SHAKE stats (type/ave/delta) on step 178000 - 3 0.99991 5.38918e-06 - 4 109.47 0.00039391 ----------------- Step 178000 ----- CPU = 470.1001 (sec) ---------------- -TotEng = -3358.8211 KinEng = 645.5416 Temp = 297.4806 -PotEng = -4004.3628 E_bond = 0.6007 E_angle = 1.7192 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.5018 -E_coul = 14775.1493 E_long = -19507.3338 Press = -616.9288 -Volume = 10910.2381 -SHAKE stats (type/ave/delta) on step 179000 - 3 0.999874 4.06495e-06 - 4 109.47 0.000361761 ----------------- Step 179000 ----- CPU = 472.8268 (sec) ---------------- -TotEng = -3363.6597 KinEng = 624.7177 Temp = 287.8844 -PotEng = -3988.3774 E_bond = 0.9292 E_angle = 1.2969 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.9878 -E_coul = 14739.6175 E_long = -19505.2088 Press = 416.6856 -Volume = 10878.1553 -SHAKE stats (type/ave/delta) on step 180000 - 3 1.00004 6.03063e-06 - 4 109.47 0.00045173 ----------------- Step 180000 ----- CPU = 475.5060 (sec) ---------------- -TotEng = -3335.2248 KinEng = 691.9497 Temp = 318.8665 -PotEng = -4027.1745 E_bond = 1.8404 E_angle = 1.9871 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3340 -E_coul = 14722.3800 E_long = -19508.7161 Press = -4.4549 -Volume = 10768.9407 -SHAKE stats (type/ave/delta) on step 181000 - 3 1.00021 1.22199e-05 - 4 109.47 0.00085779 ----------------- Step 181000 ----- CPU = 478.2000 (sec) ---------------- -TotEng = -3362.3319 KinEng = 619.6948 Temp = 285.5697 -PotEng = -3982.0267 E_bond = 2.1391 E_angle = 0.7962 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.9821 -E_coul = 14807.9616 E_long = -19510.9057 Press = -755.1184 -Volume = 11019.8137 -SHAKE stats (type/ave/delta) on step 182000 - 3 0.999926 5.82693e-06 - 4 109.47 0.000451109 ----------------- Step 182000 ----- CPU = 480.8661 (sec) ---------------- -TotEng = -3290.3650 KinEng = 683.1065 Temp = 314.7913 -PotEng = -3973.4716 E_bond = 2.0364 E_angle = 1.2324 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8427 -E_coul = 14781.2540 E_long = -19510.8371 Press = 429.2874 -Volume = 10739.8949 -SHAKE stats (type/ave/delta) on step 183000 - 3 1 8.29891e-06 - 4 109.47 0.000931824 ----------------- Step 183000 ----- CPU = 483.4101 (sec) ---------------- -TotEng = -3438.0992 KinEng = 642.9729 Temp = 296.2968 -PotEng = -4081.0721 E_bond = 0.6641 E_angle = 2.1587 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0335 -E_coul = 14668.4843 E_long = -19510.4126 Press = -184.9629 -Volume = 10818.2794 -SHAKE stats (type/ave/delta) on step 184000 - 3 0.999928 6.70843e-06 - 4 109.47 0.000596968 ----------------- Step 184000 ----- CPU = 486.0172 (sec) ---------------- -TotEng = -3413.8622 KinEng = 614.4898 Temp = 283.1711 -PotEng = -4028.3519 E_bond = 2.3186 E_angle = 1.4739 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.2919 -E_coul = 14746.9023 E_long = -19508.3387 Press = -971.4764 -Volume = 10920.9727 -SHAKE stats (type/ave/delta) on step 185000 - 3 1.00003 7.2774e-06 - 4 109.47 0.000517962 ----------------- Step 185000 ----- CPU = 488.5839 (sec) ---------------- -TotEng = -3345.5321 KinEng = 657.7622 Temp = 303.1120 -PotEng = -4003.2943 E_bond = 1.1402 E_angle = 1.6430 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.7369 -E_coul = 14765.8692 E_long = -19507.6835 Press = -711.2716 -Volume = 11038.1646 -SHAKE stats (type/ave/delta) on step 186000 - 3 0.999848 6.33181e-06 - 4 109.47 0.000561665 ----------------- Step 186000 ----- CPU = 491.1338 (sec) ---------------- -TotEng = -3392.4148 KinEng = 646.4621 Temp = 297.9047 -PotEng = -4038.8769 E_bond = 0.4043 E_angle = 1.5008 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 825.9422 -E_coul = 14640.0415 E_long = -19506.7657 Press = 865.7082 -Volume = 10973.0525 -SHAKE stats (type/ave/delta) on step 187000 - 3 0.999959 3.46207e-06 - 4 109.47 0.000348925 ----------------- Step 187000 ----- CPU = 493.7823 (sec) ---------------- -TotEng = -3340.6414 KinEng = 647.9572 Temp = 298.5937 -PotEng = -3988.5986 E_bond = 1.2486 E_angle = 2.1673 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5225 -E_coul = 14754.1752 E_long = -19505.7123 Press = 170.0146 -Volume = 10830.5178 -SHAKE stats (type/ave/delta) on step 188000 - 3 1.00005 1.55713e-05 - 4 109.47 0.00178177 ----------------- Step 188000 ----- CPU = 496.3953 (sec) ---------------- -TotEng = -3376.5867 KinEng = 700.4615 Temp = 322.7889 -PotEng = -4077.0481 E_bond = 2.0582 E_angle = 2.1575 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5410 -E_coul = 14650.1342 E_long = -19505.9391 Press = 274.4821 -Volume = 10786.7765 -SHAKE stats (type/ave/delta) on step 189000 - 3 1.00005 1.07572e-05 - 4 109.47 0.000810528 ----------------- Step 189000 ----- CPU = 498.9640 (sec) ---------------- -TotEng = -3369.1642 KinEng = 654.3495 Temp = 301.5394 -PotEng = -4023.5137 E_bond = 1.7493 E_angle = 1.1643 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.4559 -E_coul = 14750.4292 E_long = -19506.3125 Press = -586.2230 -Volume = 10827.8202 -SHAKE stats (type/ave/delta) on step 190000 - 3 0.999925 7.32306e-06 - 4 109.47 0.000547553 ----------------- Step 190000 ----- CPU = 501.5501 (sec) ---------------- -TotEng = -3374.9966 KinEng = 636.4747 Temp = 293.3023 -PotEng = -4011.4713 E_bond = 1.4385 E_angle = 2.3286 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6223 -E_coul = 14758.8646 E_long = -19510.7254 Press = 159.2704 -Volume = 10681.7652 -SHAKE stats (type/ave/delta) on step 191000 - 3 0.999898 5.86724e-06 - 4 109.47 0.000626958 ----------------- Step 191000 ----- CPU = 504.2115 (sec) ---------------- -TotEng = -3364.0440 KinEng = 653.3804 Temp = 301.0928 -PotEng = -4017.4244 E_bond = 3.5722 E_angle = 2.4766 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.8093 -E_coul = 14712.9645 E_long = -19511.2470 Press = 253.6160 -Volume = 10815.0328 -SHAKE stats (type/ave/delta) on step 192000 - 3 0.999993 3.42865e-06 - 4 109.47 0.000367685 ----------------- Step 192000 ----- CPU = 506.8209 (sec) ---------------- -TotEng = -3384.0516 KinEng = 638.2864 Temp = 294.1372 -PotEng = -4022.3380 E_bond = 1.9124 E_angle = 2.5996 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.7065 -E_coul = 14702.6865 E_long = -19509.2430 Press = 561.7041 -Volume = 10652.8432 -SHAKE stats (type/ave/delta) on step 193000 - 3 0.999982 7.77414e-06 - 4 109.47 0.000669034 ----------------- Step 193000 ----- CPU = 509.4243 (sec) ---------------- -TotEng = -3405.7931 KinEng = 656.1605 Temp = 302.3740 -PotEng = -4061.9536 E_bond = 0.9632 E_angle = 1.1713 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.5386 -E_coul = 14654.5825 E_long = -19509.2091 Press = 766.1399 -Volume = 10747.7104 -SHAKE stats (type/ave/delta) on step 194000 - 3 1.00009 4.56086e-06 - 4 109.47 0.000463047 ----------------- Step 194000 ----- CPU = 511.9510 (sec) ---------------- -TotEng = -3420.6158 KinEng = 650.0466 Temp = 299.5565 -PotEng = -4070.6624 E_bond = 3.3414 E_angle = 1.9627 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3515 -E_coul = 14669.8368 E_long = -19507.1548 Press = -441.5087 -Volume = 10847.1439 -SHAKE stats (type/ave/delta) on step 195000 - 3 0.999964 1.37712e-05 - 4 109.47 0.00139411 ----------------- Step 195000 ----- CPU = 514.5306 (sec) ---------------- -TotEng = -3398.4201 KinEng = 661.1649 Temp = 304.6801 -PotEng = -4059.5851 E_bond = 2.2332 E_angle = 2.7889 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.3396 -E_coul = 14697.7623 E_long = -19508.7091 Press = -724.4315 -Volume = 10831.7724 -SHAKE stats (type/ave/delta) on step 196000 - 3 0.999964 5.27517e-06 - 4 109.47 0.000542581 ----------------- Step 196000 ----- CPU = 517.1203 (sec) ---------------- -TotEng = -3379.2237 KinEng = 677.5810 Temp = 312.2450 -PotEng = -4056.8047 E_bond = 1.9071 E_angle = 3.2050 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.7788 -E_coul = 14680.4932 E_long = -19509.1888 Press = -37.3362 -Volume = 10738.8142 -SHAKE stats (type/ave/delta) on step 197000 - 3 0.99999 6.11966e-06 - 4 109.47 0.000791904 ----------------- Step 197000 ----- CPU = 519.7208 (sec) ---------------- -TotEng = -3436.2442 KinEng = 614.7555 Temp = 283.2936 -PotEng = -4050.9997 E_bond = 3.3750 E_angle = 5.8315 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.3511 -E_coul = 14677.1045 E_long = -19509.6617 Press = -51.3922 -Volume = 10716.8906 -SHAKE stats (type/ave/delta) on step 198000 - 3 1.00006 6.82392e-06 - 4 109.47 0.000546134 ----------------- Step 198000 ----- CPU = 522.2978 (sec) ---------------- -TotEng = -3348.3751 KinEng = 648.6963 Temp = 298.9343 -PotEng = -3997.0714 E_bond = 1.5250 E_angle = 3.7736 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.3082 -E_coul = 14736.2077 E_long = -19506.8860 Press = 224.4597 -Volume = 10786.0725 -SHAKE stats (type/ave/delta) on step 199000 - 3 1.00007 1.02984e-05 - 4 109.47 0.000665951 ----------------- Step 199000 ----- CPU = 525.1690 (sec) ---------------- -TotEng = -3319.0515 KinEng = 688.3577 Temp = 317.2112 -PotEng = -4007.4093 E_bond = 2.0272 E_angle = 3.6202 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.0924 -E_coul = 14702.2142 E_long = -19507.3632 Press = 939.2263 -Volume = 10772.3606 -SHAKE stats (type/ave/delta) on step 200000 - 3 0.999986 4.40427e-06 - 4 109.47 0.000364196 ----------------- Step 200000 ----- CPU = 527.8297 (sec) ---------------- -TotEng = -3383.0875 KinEng = 646.3243 Temp = 297.8412 -PotEng = -4029.4119 E_bond = 1.1406 E_angle = 4.4128 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.1584 -E_coul = 14677.7412 E_long = -19506.8648 Press = 502.3111 -Volume = 10776.5426 -SHAKE stats (type/ave/delta) on step 201000 - 3 0.99992 4.81683e-06 - 4 109.47 0.000371553 ----------------- Step 201000 ----- CPU = 530.5184 (sec) ---------------- -TotEng = -3319.0117 KinEng = 641.2332 Temp = 295.4951 -PotEng = -3960.2449 E_bond = 1.1549 E_angle = 2.5698 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.7270 -E_coul = 14766.4370 E_long = -19507.1336 Press = 953.3395 -Volume = 10896.0869 -SHAKE stats (type/ave/delta) on step 202000 - 3 1.00002 6.75244e-06 - 4 109.47 0.000865068 ----------------- Step 202000 ----- CPU = 533.1788 (sec) ---------------- -TotEng = -3341.7297 KinEng = 634.7061 Temp = 292.4873 -PotEng = -3976.4358 E_bond = 1.8241 E_angle = 5.1158 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.4437 -E_coul = 14775.6550 E_long = -19508.4744 Press = -603.0720 -Volume = 11181.1253 -SHAKE stats (type/ave/delta) on step 203000 - 3 0.999954 3.75585e-06 - 4 109.47 0.000406823 ----------------- Step 203000 ----- CPU = 535.8564 (sec) ---------------- -TotEng = -3346.6710 KinEng = 652.8633 Temp = 300.8546 -PotEng = -3999.5343 E_bond = 2.8793 E_angle = 2.1042 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.0370 -E_coul = 14728.1832 E_long = -19509.7380 Press = -47.7097 -Volume = 11087.7833 -SHAKE stats (type/ave/delta) on step 204000 - 3 0.999943 1.42858e-05 - 4 109.47 0.000971971 ----------------- Step 204000 ----- CPU = 538.6333 (sec) ---------------- -TotEng = -3322.3866 KinEng = 658.4559 Temp = 303.4317 -PotEng = -3980.8425 E_bond = 2.0385 E_angle = 1.8845 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.0760 -E_coul = 14730.4115 E_long = -19509.2530 Press = 912.3980 -Volume = 11048.5636 -SHAKE stats (type/ave/delta) on step 205000 - 3 1.00015 3.5057e-06 - 4 109.47 0.000423507 ----------------- Step 205000 ----- CPU = 541.3643 (sec) ---------------- -TotEng = -3387.9200 KinEng = 655.4886 Temp = 302.0644 -PotEng = -4043.4086 E_bond = 3.3066 E_angle = 2.6246 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0794 -E_coul = 14713.7488 E_long = -19508.1681 Press = -851.3530 -Volume = 10905.5000 -SHAKE stats (type/ave/delta) on step 206000 - 3 1.00009 4.04109e-06 - 4 109.47 0.000402729 ----------------- Step 206000 ----- CPU = 544.0527 (sec) ---------------- -TotEng = -3326.4953 KinEng = 667.9071 Temp = 307.7871 -PotEng = -3994.4024 E_bond = 1.8604 E_angle = 4.6294 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 836.4515 -E_coul = 14671.0253 E_long = -19508.3689 Press = 1758.3615 -Volume = 10883.9281 -SHAKE stats (type/ave/delta) on step 207000 - 3 0.999914 6.15603e-06 - 4 109.47 0.000505961 ----------------- Step 207000 ----- CPU = 546.7481 (sec) ---------------- -TotEng = -3334.8531 KinEng = 687.9783 Temp = 317.0364 -PotEng = -4022.8314 E_bond = 1.6823 E_angle = 4.0321 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.0130 -E_coul = 14701.4931 E_long = -19507.0519 Press = -56.2350 -Volume = 11001.6840 -SHAKE stats (type/ave/delta) on step 208000 - 3 0.999942 3.90153e-06 - 4 109.47 0.000490554 ----------------- Step 208000 ----- CPU = 549.4823 (sec) ---------------- -TotEng = -3377.9025 KinEng = 660.6660 Temp = 304.4502 -PotEng = -4038.5685 E_bond = 1.3923 E_angle = 2.7664 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1297 -E_coul = 14709.0489 E_long = -19509.9058 Press = 86.7454 -Volume = 10748.1308 -SHAKE stats (type/ave/delta) on step 209000 - 3 0.999978 5.37748e-06 - 4 109.47 0.000430822 ----------------- Step 209000 ----- CPU = 552.1664 (sec) ---------------- -TotEng = -3320.4807 KinEng = 656.6103 Temp = 302.5813 -PotEng = -3977.0911 E_bond = 1.8441 E_angle = 3.0193 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.2353 -E_coul = 14746.5713 E_long = -19508.7610 Press = 627.6050 -Volume = 11020.6841 -SHAKE stats (type/ave/delta) on step 210000 - 3 1.00001 6.79306e-06 - 4 109.47 0.000522623 ----------------- Step 210000 ----- CPU = 554.8642 (sec) ---------------- -TotEng = -3327.8274 KinEng = 652.1216 Temp = 300.5128 -PotEng = -3979.9490 E_bond = 4.5376 E_angle = 1.0236 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.7365 -E_coul = 14808.6774 E_long = -19508.9242 Press = -980.6087 -Volume = 11118.7216 -SHAKE stats (type/ave/delta) on step 211000 - 3 1.00004 5.20822e-06 - 4 109.47 0.000519716 ----------------- Step 211000 ----- CPU = 557.5464 (sec) ---------------- -TotEng = -3409.2489 KinEng = 626.7759 Temp = 288.8329 -PotEng = -4036.0248 E_bond = 1.4701 E_angle = 3.2636 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.5844 -E_coul = 14647.5299 E_long = -19508.8728 Press = 903.2383 -Volume = 11004.5485 -SHAKE stats (type/ave/delta) on step 212000 - 3 1.00006 4.77993e-06 - 4 109.47 0.00037646 ----------------- Step 212000 ----- CPU = 560.3918 (sec) ---------------- -TotEng = -3325.2856 KinEng = 652.1206 Temp = 300.5123 -PotEng = -3977.4062 E_bond = 2.4412 E_angle = 4.1166 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.8922 -E_coul = 14720.2235 E_long = -19505.0797 Press = 657.1715 -Volume = 11100.7781 -SHAKE stats (type/ave/delta) on step 213000 - 3 0.999964 8.37987e-06 - 4 109.47 0.000785429 ----------------- Step 213000 ----- CPU = 563.1438 (sec) ---------------- -TotEng = -3323.6716 KinEng = 623.5233 Temp = 287.3340 -PotEng = -3947.1949 E_bond = 3.2636 E_angle = 3.3117 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.9937 -E_coul = 14794.3235 E_long = -19508.0874 Press = -40.0655 -Volume = 11222.2520 -SHAKE stats (type/ave/delta) on step 214000 - 3 0.999951 4.85198e-06 - 4 109.47 0.000525392 ----------------- Step 214000 ----- CPU = 565.8011 (sec) ---------------- -TotEng = -3319.6843 KinEng = 663.5601 Temp = 305.7839 -PotEng = -3983.2445 E_bond = 1.8048 E_angle = 2.2334 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.6531 -E_coul = 14748.1119 E_long = -19508.0476 Press = 559.7996 -Volume = 10748.1013 -SHAKE stats (type/ave/delta) on step 215000 - 3 1.00001 4.52311e-06 - 4 109.47 0.000389212 ----------------- Step 215000 ----- CPU = 568.4566 (sec) ---------------- -TotEng = -3366.0693 KinEng = 633.0664 Temp = 291.7317 -PotEng = -3999.1356 E_bond = 3.0745 E_angle = 2.1538 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.5659 -E_coul = 14733.0275 E_long = -19505.9573 Press = 505.7491 -Volume = 10795.6235 -SHAKE stats (type/ave/delta) on step 216000 - 3 0.999984 1.26713e-05 - 4 109.47 0.000920726 ----------------- Step 216000 ----- CPU = 571.1503 (sec) ---------------- -TotEng = -3318.3357 KinEng = 651.9806 Temp = 300.4478 -PotEng = -3970.3163 E_bond = 1.6267 E_angle = 2.8077 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.6293 -E_coul = 14781.2674 E_long = -19506.6473 Press = -281.7819 -Volume = 11050.8771 -SHAKE stats (type/ave/delta) on step 217000 - 3 1.00002 6.46973e-06 - 4 109.47 0.00048963 ----------------- Step 217000 ----- CPU = 573.8623 (sec) ---------------- -TotEng = -3361.2138 KinEng = 693.3979 Temp = 319.5338 -PotEng = -4054.6117 E_bond = 3.5806 E_angle = 1.7960 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2296 -E_coul = 14688.7228 E_long = -19507.9407 Press = -471.1680 -Volume = 10865.0845 -SHAKE stats (type/ave/delta) on step 218000 - 3 0.999996 5.35235e-06 - 4 109.47 0.000407379 ----------------- Step 218000 ----- CPU = 576.5799 (sec) ---------------- -TotEng = -3410.8852 KinEng = 660.4560 Temp = 304.3535 -PotEng = -4071.3413 E_bond = 3.8919 E_angle = 2.2623 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.0488 -E_coul = 14684.7679 E_long = -19508.3122 Press = -36.7260 -Volume = 10708.1709 -SHAKE stats (type/ave/delta) on step 219000 - 3 1.00002 1.01815e-05 - 4 109.47 0.000822874 ----------------- Step 219000 ----- CPU = 579.3129 (sec) ---------------- -TotEng = -3354.9526 KinEng = 652.2168 Temp = 300.5566 -PotEng = -4007.1695 E_bond = 4.8867 E_angle = 2.6540 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1528 -E_coul = 14742.3089 E_long = -19509.1718 Press = 27.1808 -Volume = 10744.6392 -SHAKE stats (type/ave/delta) on step 220000 - 3 1.00007 3.8938e-06 - 4 109.47 0.000423479 ----------------- Step 220000 ----- CPU = 582.0167 (sec) ---------------- -TotEng = -3362.6232 KinEng = 671.9223 Temp = 309.6374 -PotEng = -4034.5455 E_bond = 2.1515 E_angle = 1.2500 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.3541 -E_coul = 14754.2318 E_long = -19506.5329 Press = -1020.2637 -Volume = 10829.9816 -SHAKE stats (type/ave/delta) on step 221000 - 3 0.999943 4.12599e-06 - 4 109.47 0.000404087 ----------------- Step 221000 ----- CPU = 584.7528 (sec) ---------------- -TotEng = -3308.1113 KinEng = 650.9335 Temp = 299.9652 -PotEng = -3959.0447 E_bond = 6.2382 E_angle = 2.0974 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.7821 -E_coul = 14749.2459 E_long = -19507.4083 Press = 1277.7695 -Volume = 10592.0758 -SHAKE stats (type/ave/delta) on step 222000 - 3 1.00002 4.9001e-06 - 4 109.47 0.000406586 ----------------- Step 222000 ----- CPU = 587.4384 (sec) ---------------- -TotEng = -3344.7455 KinEng = 660.4756 Temp = 304.3625 -PotEng = -4005.2211 E_bond = 2.0290 E_angle = 2.1617 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.1330 -E_coul = 14723.4485 E_long = -19508.9933 Press = 407.4687 -Volume = 10900.4919 -SHAKE stats (type/ave/delta) on step 223000 - 3 1.00008 4.15846e-06 - 4 109.47 0.000366582 ----------------- Step 223000 ----- CPU = 590.1754 (sec) ---------------- -TotEng = -3416.1228 KinEng = 626.4408 Temp = 288.6784 -PotEng = -4042.5636 E_bond = 1.1354 E_angle = 1.1935 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.7399 -E_coul = 14738.8987 E_long = -19509.5313 Press = -650.9195 -Volume = 10718.9767 -SHAKE stats (type/ave/delta) on step 224000 - 3 0.999939 7.1757e-06 - 4 109.47 0.00071871 ----------------- Step 224000 ----- CPU = 592.8964 (sec) ---------------- -TotEng = -3341.7772 KinEng = 633.9274 Temp = 292.1285 -PotEng = -3975.7046 E_bond = 4.7728 E_angle = 3.5687 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.8833 -E_coul = 14738.1993 E_long = -19510.1287 Press = 1097.1502 -Volume = 10590.9160 -SHAKE stats (type/ave/delta) on step 225000 - 3 1 4.00347e-06 - 4 109.47 0.000385026 ----------------- Step 225000 ----- CPU = 595.7578 (sec) ---------------- -TotEng = -3307.8517 KinEng = 655.8700 Temp = 302.2401 -PotEng = -3963.7216 E_bond = 3.0624 E_angle = 2.0924 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.1298 -E_coul = 14819.9344 E_long = -19503.9406 Press = -957.1939 -Volume = 11208.5400 -SHAKE stats (type/ave/delta) on step 226000 - 3 1.00003 8.30432e-06 - 4 109.47 0.000583728 ----------------- Step 226000 ----- CPU = 598.5133 (sec) ---------------- -TotEng = -3352.6651 KinEng = 633.0906 Temp = 291.7428 -PotEng = -3985.7557 E_bond = 1.8664 E_angle = 2.5822 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.0441 -E_coul = 14726.7877 E_long = -19510.0361 Press = 678.2700 -Volume = 10804.4253 -SHAKE stats (type/ave/delta) on step 227000 - 3 1.00004 3.77672e-06 - 4 109.47 0.000420891 ----------------- Step 227000 ----- CPU = 601.2241 (sec) ---------------- -TotEng = -3366.9274 KinEng = 649.0794 Temp = 299.1108 -PotEng = -4016.0067 E_bond = 4.2614 E_angle = 4.0502 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.9291 -E_coul = 14726.8062 E_long = -19509.0537 Press = -279.4750 -Volume = 10979.0795 -SHAKE stats (type/ave/delta) on step 228000 - 3 0.999971 1.51922e-05 - 4 109.47 0.00117693 ----------------- Step 228000 ----- CPU = 603.9193 (sec) ---------------- -TotEng = -3356.9212 KinEng = 638.6971 Temp = 294.3264 -PotEng = -3995.6183 E_bond = 2.6344 E_angle = 3.6724 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.1280 -E_coul = 14793.5526 E_long = -19509.6056 Press = -680.4134 -Volume = 10761.0371 -SHAKE stats (type/ave/delta) on step 229000 - 3 0.99995 4.1892e-06 - 4 109.47 0.000372367 ----------------- Step 229000 ----- CPU = 606.6373 (sec) ---------------- -TotEng = -3411.8106 KinEng = 617.2245 Temp = 284.4314 -PotEng = -4029.0351 E_bond = 2.0825 E_angle = 3.7513 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.7033 -E_coul = 14707.6127 E_long = -19507.1849 Press = 261.7820 -Volume = 10823.2278 -SHAKE stats (type/ave/delta) on step 230000 - 3 1.00002 4.40358e-06 - 4 109.47 0.000348972 ----------------- Step 230000 ----- CPU = 609.3728 (sec) ---------------- -TotEng = -3338.1772 KinEng = 641.9155 Temp = 295.8095 -PotEng = -3980.0927 E_bond = 2.2198 E_angle = 4.5734 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1994 -E_coul = 14772.1995 E_long = -19508.2848 Press = 180.5171 -Volume = 10877.3581 -SHAKE stats (type/ave/delta) on step 231000 - 3 0.999983 6.40651e-06 - 4 109.47 0.000562988 ----------------- Step 231000 ----- CPU = 612.1132 (sec) ---------------- -TotEng = -3390.2814 KinEng = 638.1408 Temp = 294.0701 -PotEng = -4028.4221 E_bond = 1.5652 E_angle = 4.2189 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2706 -E_coul = 14699.9813 E_long = -19507.4581 Press = 273.5716 -Volume = 10872.7679 -SHAKE stats (type/ave/delta) on step 232000 - 3 1.00006 5.98333e-06 - 4 109.47 0.000462242 ----------------- Step 232000 ----- CPU = 614.8860 (sec) ---------------- -TotEng = -3391.0792 KinEng = 611.1516 Temp = 281.6328 -PotEng = -4002.2308 E_bond = 3.5972 E_angle = 4.9885 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.6395 -E_coul = 14733.4975 E_long = -19505.9536 Press = -117.6841 -Volume = 10859.9685 -SHAKE stats (type/ave/delta) on step 233000 - 3 0.999859 8.06506e-06 - 4 109.47 0.000755202 ----------------- Step 233000 ----- CPU = 617.6386 (sec) ---------------- -TotEng = -3415.1432 KinEng = 650.8023 Temp = 299.9048 -PotEng = -4065.9454 E_bond = 4.2011 E_angle = 4.2283 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 843.3670 -E_coul = 14588.4094 E_long = -19506.1512 Press = 1107.3814 -Volume = 10801.9626 -SHAKE stats (type/ave/delta) on step 234000 - 3 0.999991 4.97835e-06 - 4 109.47 0.000445088 ----------------- Step 234000 ----- CPU = 620.4184 (sec) ---------------- -TotEng = -3458.7848 KinEng = 634.7295 Temp = 292.4981 -PotEng = -4093.5143 E_bond = 4.4797 E_angle = 1.4285 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.1037 -E_coul = 14629.1593 E_long = -19510.6854 Press = 420.8809 -Volume = 10516.3654 -SHAKE stats (type/ave/delta) on step 235000 - 3 1.00002 4.67694e-06 - 4 109.47 0.000506355 ----------------- Step 235000 ----- CPU = 623.1949 (sec) ---------------- -TotEng = -3337.5204 KinEng = 661.9352 Temp = 305.0351 -PotEng = -3999.4556 E_bond = 2.3384 E_angle = 3.3209 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 834.9818 -E_coul = 14667.9893 E_long = -19508.0860 Press = 1481.3860 -Volume = 10777.1452 -SHAKE stats (type/ave/delta) on step 236000 - 3 1.00002 5.24899e-06 - 4 109.47 0.000555245 ----------------- Step 236000 ----- CPU = 626.0309 (sec) ---------------- -TotEng = -3363.0231 KinEng = 671.1470 Temp = 309.2801 -PotEng = -4034.1701 E_bond = 1.7584 E_angle = 4.8757 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.2315 -E_coul = 14714.6023 E_long = -19508.6381 Press = -104.4092 -Volume = 10908.6001 -SHAKE stats (type/ave/delta) on step 237000 - 3 1.00002 5.20611e-06 - 4 109.47 0.000447554 ----------------- Step 237000 ----- CPU = 628.9143 (sec) ---------------- -TotEng = -3298.0537 KinEng = 674.5678 Temp = 310.8565 -PotEng = -3972.6215 E_bond = 2.0490 E_angle = 5.6347 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7262 -E_coul = 14783.6233 E_long = -19506.6547 Press = 291.2923 -Volume = 10774.7643 -SHAKE stats (type/ave/delta) on step 238000 - 3 1.00001 6.33963e-06 - 4 109.47 0.000429427 ----------------- Step 238000 ----- CPU = 631.7017 (sec) ---------------- -TotEng = -3357.0472 KinEng = 676.9193 Temp = 311.9401 -PotEng = -4033.9664 E_bond = 3.6082 E_angle = 4.7982 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.5220 -E_coul = 14672.1402 E_long = -19510.0350 Press = 391.5656 -Volume = 10957.0851 -SHAKE stats (type/ave/delta) on step 239000 - 3 1 5.15338e-06 - 4 109.47 0.000479425 ----------------- Step 239000 ----- CPU = 634.3933 (sec) ---------------- -TotEng = -3341.9412 KinEng = 649.5445 Temp = 299.3252 -PotEng = -3991.4857 E_bond = 0.5223 E_angle = 2.7455 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.4906 -E_coul = 14796.0909 E_long = -19507.3350 Press = -981.9957 -Volume = 10930.5628 -SHAKE stats (type/ave/delta) on step 240000 - 3 1.0001 9.79145e-06 - 4 109.47 0.00118386 ----------------- Step 240000 ----- CPU = 637.1578 (sec) ---------------- -TotEng = -3316.1207 KinEng = 674.0210 Temp = 310.6045 -PotEng = -3990.1417 E_bond = 6.0574 E_angle = 1.3153 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.7646 -E_coul = 14811.2043 E_long = -19508.4833 Press = -922.8788 -Volume = 10868.8056 -SHAKE stats (type/ave/delta) on step 241000 - 3 0.999974 1.09644e-05 - 4 109.47 0.000936233 ----------------- Step 241000 ----- CPU = 639.8760 (sec) ---------------- -TotEng = -3362.9009 KinEng = 641.7732 Temp = 295.7440 -PotEng = -4004.6741 E_bond = 1.0507 E_angle = 3.7429 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9434 -E_coul = 14725.6021 E_long = -19506.0132 Press = 45.7426 -Volume = 10984.4518 -SHAKE stats (type/ave/delta) on step 242000 - 3 0.999893 2.21755e-05 - 4 109.47 0.00263484 ----------------- Step 242000 ----- CPU = 642.5430 (sec) ---------------- -TotEng = -3431.9407 KinEng = 614.7173 Temp = 283.2760 -PotEng = -4046.6579 E_bond = 2.6141 E_angle = 5.2041 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.6921 -E_coul = 14686.5709 E_long = -19505.7391 Press = 331.9565 -Volume = 10543.3696 -SHAKE stats (type/ave/delta) on step 243000 - 3 0.999966 1.0637e-05 - 4 109.47 0.000700892 ----------------- Step 243000 ----- CPU = 645.1825 (sec) ---------------- -TotEng = -3332.9011 KinEng = 653.8690 Temp = 301.3180 -PotEng = -3986.7701 E_bond = 3.6988 E_angle = 3.4257 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1261 -E_coul = 14745.6175 E_long = -19507.6382 Press = 356.9191 -Volume = 10796.6803 -SHAKE stats (type/ave/delta) on step 244000 - 3 0.999878 5.3791e-06 - 4 109.47 0.000578286 ----------------- Step 244000 ----- CPU = 647.8597 (sec) ---------------- -TotEng = -3355.8165 KinEng = 686.6134 Temp = 316.4073 -PotEng = -4042.4298 E_bond = 1.3428 E_angle = 3.7925 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9877 -E_coul = 14688.9567 E_long = -19508.5095 Press = 116.3965 -Volume = 10753.7835 -SHAKE stats (type/ave/delta) on step 245000 - 3 0.999979 8.7168e-06 - 4 109.47 0.000565145 ----------------- Step 245000 ----- CPU = 650.5272 (sec) ---------------- -TotEng = -3367.7659 KinEng = 663.8942 Temp = 305.9379 -PotEng = -4031.6601 E_bond = 3.5477 E_angle = 5.2576 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.3915 -E_coul = 14671.1860 E_long = -19506.0429 Press = 394.7382 -Volume = 11084.7267 -SHAKE stats (type/ave/delta) on step 246000 - 3 0.999938 4.42912e-06 - 4 109.47 0.000464432 ----------------- Step 246000 ----- CPU = 653.2700 (sec) ---------------- -TotEng = -3366.7280 KinEng = 650.6557 Temp = 299.8372 -PotEng = -4017.3837 E_bond = 2.3058 E_angle = 2.9474 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3263 -E_coul = 14740.4153 E_long = -19508.3785 Press = 116.0609 -Volume = 10660.5821 -SHAKE stats (type/ave/delta) on step 247000 - 3 1.00005 1.40308e-05 - 4 109.47 0.0011391 ----------------- Step 247000 ----- CPU = 655.9222 (sec) ---------------- -TotEng = -3330.6381 KinEng = 653.7750 Temp = 301.2747 -PotEng = -3984.4132 E_bond = 4.9543 E_angle = 1.7252 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.1960 -E_coul = 14729.3684 E_long = -19508.6571 Press = 1559.9076 -Volume = 10485.6521 -SHAKE stats (type/ave/delta) on step 248000 - 3 1.00006 1.33022e-05 - 4 109.47 0.00116575 ----------------- Step 248000 ----- CPU = 658.5700 (sec) ---------------- -TotEng = -3412.1396 KinEng = 632.7104 Temp = 291.5676 -PotEng = -4044.8500 E_bond = 3.3681 E_angle = 2.7736 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.1556 -E_coul = 14660.8659 E_long = -19510.0132 Press = 1062.8095 -Volume = 10641.6953 -SHAKE stats (type/ave/delta) on step 249000 - 3 0.999991 3.88796e-06 - 4 109.47 0.000360878 ----------------- Step 249000 ----- CPU = 661.2853 (sec) ---------------- -TotEng = -3312.2241 KinEng = 698.9105 Temp = 322.0742 -PotEng = -4011.1347 E_bond = 2.5143 E_angle = 2.7957 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.0753 -E_coul = 14777.4930 E_long = -19507.0131 Press = -1138.4051 -Volume = 10850.0530 -SHAKE stats (type/ave/delta) on step 250000 - 3 1.00014 5.70925e-06 - 4 109.47 0.000631701 ----------------- Step 250000 ----- CPU = 664.1219 (sec) ---------------- -TotEng = -3314.8804 KinEng = 680.0844 Temp = 313.3987 -PotEng = -3994.9647 E_bond = 2.4468 E_angle = 3.7463 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.8758 -E_coul = 14715.7140 E_long = -19507.7476 Press = 890.5841 -Volume = 10955.8836 -SHAKE stats (type/ave/delta) on step 251000 - 3 1.00011 8.24738e-06 - 4 109.47 0.000663276 ----------------- Step 251000 ----- CPU = 666.6705 (sec) ---------------- -TotEng = -3370.6369 KinEng = 634.4153 Temp = 292.3533 -PotEng = -4005.0522 E_bond = 2.3797 E_angle = 3.2046 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.3170 -E_coul = 14710.8379 E_long = -19508.7915 Press = 746.1515 -Volume = 10697.8314 -SHAKE stats (type/ave/delta) on step 252000 - 3 0.999928 1.07235e-05 - 4 109.47 0.00101282 ----------------- Step 252000 ----- CPU = 669.1996 (sec) ---------------- -TotEng = -3303.3116 KinEng = 632.2699 Temp = 291.3646 -PotEng = -3935.5816 E_bond = 2.4406 E_angle = 3.2471 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.6766 -E_coul = 14814.5465 E_long = -19508.4923 Press = 849.1306 -Volume = 10682.3820 -SHAKE stats (type/ave/delta) on step 253000 - 3 1.00008 5.8913e-06 - 4 109.47 0.000523726 ----------------- Step 253000 ----- CPU = 671.7402 (sec) ---------------- -TotEng = -3379.1915 KinEng = 665.6973 Temp = 306.7688 -PotEng = -4044.8888 E_bond = 2.3014 E_angle = 2.5378 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5127 -E_coul = 14683.7699 E_long = -19508.0106 Press = 269.3804 -Volume = 10700.7218 -SHAKE stats (type/ave/delta) on step 254000 - 3 0.999968 4.98065e-06 - 4 109.47 0.000388762 ----------------- Step 254000 ----- CPU = 674.2730 (sec) ---------------- -TotEng = -3383.0152 KinEng = 631.9253 Temp = 291.2058 -PotEng = -4014.9404 E_bond = 1.6845 E_angle = 5.1054 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9678 -E_coul = 14732.9888 E_long = -19506.6869 Press = -223.6314 -Volume = 10913.7331 -SHAKE stats (type/ave/delta) on step 255000 - 3 0.999756 7.13854e-06 - 4 109.47 0.000615668 ----------------- Step 255000 ----- CPU = 676.8117 (sec) ---------------- -TotEng = -3331.5803 KinEng = 639.7072 Temp = 294.7919 -PotEng = -3971.2875 E_bond = 2.7144 E_angle = 1.2775 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.4981 -E_coul = 14836.7464 E_long = -19507.5238 Press = -932.7241 -Volume = 11013.3977 -SHAKE stats (type/ave/delta) on step 256000 - 3 1.00011 3.79725e-06 - 4 109.47 0.000382476 ----------------- Step 256000 ----- CPU = 679.4450 (sec) ---------------- -TotEng = -3366.0246 KinEng = 662.7801 Temp = 305.4244 -PotEng = -4028.8047 E_bond = 4.3834 E_angle = 1.8917 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.4519 -E_coul = 14689.4164 E_long = -19508.9482 Press = 234.6015 -Volume = 10712.2513 -SHAKE stats (type/ave/delta) on step 257000 - 3 0.999951 4.51625e-06 - 4 109.47 0.000405572 ----------------- Step 257000 ----- CPU = 682.0258 (sec) ---------------- -TotEng = -3377.0016 KinEng = 653.0044 Temp = 300.9196 -PotEng = -4030.0059 E_bond = 3.1608 E_angle = 3.1511 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.1757 -E_coul = 14761.8825 E_long = -19508.3761 Press = -814.2944 -Volume = 10823.7352 -SHAKE stats (type/ave/delta) on step 258000 - 3 1.00003 5.56937e-06 - 4 109.47 0.000440752 ----------------- Step 258000 ----- CPU = 684.5895 (sec) ---------------- -TotEng = -3332.2332 KinEng = 653.4411 Temp = 301.1208 -PotEng = -3985.6742 E_bond = 3.9164 E_angle = 2.7417 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3964 -E_coul = 14746.1445 E_long = -19508.8732 Press = -30.2091 -Volume = 10926.8881 -SHAKE stats (type/ave/delta) on step 259000 - 3 0.999943 5.4683e-06 - 4 109.47 0.000673523 ----------------- Step 259000 ----- CPU = 687.1277 (sec) ---------------- -TotEng = -3345.1160 KinEng = 656.5915 Temp = 302.5726 -PotEng = -4001.7075 E_bond = 1.5249 E_angle = 3.2898 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.8612 -E_coul = 14717.8496 E_long = -19507.2330 Press = 995.3971 -Volume = 10783.1101 -SHAKE stats (type/ave/delta) on step 260000 - 3 0.999852 7.86778e-06 - 4 109.47 0.00084413 ----------------- Step 260000 ----- CPU = 689.7043 (sec) ---------------- -TotEng = -3360.9928 KinEng = 636.5442 Temp = 293.3343 -PotEng = -3997.5369 E_bond = 1.9517 E_angle = 4.7027 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5211 -E_coul = 14742.5017 E_long = -19506.2142 Press = -268.4431 -Volume = 11073.6970 -SHAKE stats (type/ave/delta) on step 261000 - 3 1 7.47381e-06 - 4 109.47 0.000504617 ----------------- Step 261000 ----- CPU = 692.3270 (sec) ---------------- -TotEng = -3327.0676 KinEng = 636.4663 Temp = 293.2984 -PotEng = -3963.5339 E_bond = 2.1415 E_angle = 5.5143 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.0161 -E_coul = 14773.3269 E_long = -19508.5328 Press = 424.8867 -Volume = 10949.6807 -SHAKE stats (type/ave/delta) on step 262000 - 3 0.999948 4.93263e-06 - 4 109.47 0.000411542 ----------------- Step 262000 ----- CPU = 695.3486 (sec) ---------------- -TotEng = -3387.1567 KinEng = 615.8783 Temp = 283.8110 -PotEng = -4003.0350 E_bond = 1.3098 E_angle = 3.5157 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1429 -E_coul = 14735.6404 E_long = -19511.6439 Press = 38.6546 -Volume = 10892.5264 -SHAKE stats (type/ave/delta) on step 263000 - 3 1.00002 1.39682e-05 - 4 109.47 0.00122601 ----------------- Step 263000 ----- CPU = 698.1320 (sec) ---------------- -TotEng = -3321.3401 KinEng = 661.5096 Temp = 304.8390 -PotEng = -3982.8497 E_bond = 2.2341 E_angle = 1.1202 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.1948 -E_coul = 14838.2318 E_long = -19507.6306 Press = -1096.8356 -Volume = 10836.0163 -SHAKE stats (type/ave/delta) on step 264000 - 3 0.999952 5.50343e-06 - 4 109.47 0.000462336 ----------------- Step 264000 ----- CPU = 700.9555 (sec) ---------------- -TotEng = -3296.3256 KinEng = 680.6983 Temp = 313.6816 -PotEng = -3977.0239 E_bond = 1.6567 E_angle = 2.2201 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3757 -E_coul = 14798.7225 E_long = -19508.9989 Press = 336.5816 -Volume = 10707.2844 -SHAKE stats (type/ave/delta) on step 265000 - 3 1.00008 6.42209e-06 - 4 109.47 0.000509945 ----------------- Step 265000 ----- CPU = 703.6416 (sec) ---------------- -TotEng = -3337.3148 KinEng = 674.6510 Temp = 310.8948 -PotEng = -4011.9658 E_bond = 2.1831 E_angle = 3.1535 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7534 -E_coul = 14716.9603 E_long = -19510.0161 Press = -5.9029 -Volume = 11108.9911 -SHAKE stats (type/ave/delta) on step 266000 - 3 0.999958 9.701e-06 - 4 109.47 0.000730689 ----------------- Step 266000 ----- CPU = 706.2885 (sec) ---------------- -TotEng = -3448.3603 KinEng = 608.5010 Temp = 280.4114 -PotEng = -4056.8613 E_bond = 3.0898 E_angle = 1.4313 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.3036 -E_coul = 14655.2363 E_long = -19508.9224 Press = 288.1626 -Volume = 10859.2483 -SHAKE stats (type/ave/delta) on step 267000 - 3 0.999944 7.73824e-06 - 4 109.47 0.00071583 ----------------- Step 267000 ----- CPU = 709.1419 (sec) ---------------- -TotEng = -3390.5881 KinEng = 613.9565 Temp = 282.9254 -PotEng = -4004.5446 E_bond = 3.9143 E_angle = 2.6882 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.6096 -E_coul = 14700.0559 E_long = -19507.8125 Press = 997.1637 -Volume = 10822.2126 -SHAKE stats (type/ave/delta) on step 268000 - 3 1.00003 4.82346e-06 - 4 109.47 0.000396347 ----------------- Step 268000 ----- CPU = 712.0162 (sec) ---------------- -TotEng = -3379.5614 KinEng = 643.7911 Temp = 296.6739 -PotEng = -4023.3525 E_bond = 1.4899 E_angle = 2.9983 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.9653 -E_coul = 14731.7864 E_long = -19508.5924 Press = -80.3338 -Volume = 10807.3221 -SHAKE stats (type/ave/delta) on step 269000 - 3 0.999889 7.92357e-06 - 4 109.47 0.000782198 ----------------- Step 269000 ----- CPU = 714.8824 (sec) ---------------- -TotEng = -3384.7257 KinEng = 618.5088 Temp = 285.0232 -PotEng = -4003.2346 E_bond = 1.3783 E_angle = 3.2413 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.4174 -E_coul = 14791.7973 E_long = -19505.0689 Press = -876.4555 -Volume = 10955.6508 -SHAKE stats (type/ave/delta) on step 270000 - 3 1.00005 9.72826e-06 - 4 109.47 0.000871131 ----------------- Step 270000 ----- CPU = 717.7079 (sec) ---------------- -TotEng = -3366.3910 KinEng = 673.2452 Temp = 310.2470 -PotEng = -4039.6363 E_bond = 2.9393 E_angle = 2.6734 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.1590 -E_coul = 14675.9695 E_long = -19510.3774 Press = 695.4383 -Volume = 10710.7064 -SHAKE stats (type/ave/delta) on step 271000 - 3 1.00003 1.85955e-05 - 4 109.47 0.00160731 ----------------- Step 271000 ----- CPU = 720.6671 (sec) ---------------- -TotEng = -3391.4627 KinEng = 650.3275 Temp = 299.6860 -PotEng = -4041.7901 E_bond = 2.9053 E_angle = 3.2498 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.0646 -E_coul = 14637.4392 E_long = -19508.4492 Press = 1519.8770 -Volume = 10609.6643 -SHAKE stats (type/ave/delta) on step 272000 - 3 0.999892 3.63275e-06 - 4 109.47 0.000412996 ----------------- Step 272000 ----- CPU = 723.6122 (sec) ---------------- -TotEng = -3420.3297 KinEng = 660.8210 Temp = 304.5217 -PotEng = -4081.1507 E_bond = 3.2565 E_angle = 1.4010 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 825.8169 -E_coul = 14598.6697 E_long = -19510.2949 Press = 663.5398 -Volume = 10842.9250 -SHAKE stats (type/ave/delta) on step 273000 - 3 1.00004 6.11917e-06 - 4 109.47 0.000445472 ----------------- Step 273000 ----- CPU = 726.6708 (sec) ---------------- -TotEng = -3355.7213 KinEng = 662.2876 Temp = 305.1975 -PotEng = -4018.0088 E_bond = 1.3260 E_angle = 5.0829 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.2933 -E_coul = 14745.6502 E_long = -19505.3612 Press = -55.9980 -Volume = 10715.5039 -SHAKE stats (type/ave/delta) on step 274000 - 3 1.00002 4.10096e-06 - 4 109.47 0.00049711 ----------------- Step 274000 ----- CPU = 729.6622 (sec) ---------------- -TotEng = -3365.6570 KinEng = 684.3731 Temp = 315.3750 -PotEng = -4050.0302 E_bond = 4.5440 E_angle = 2.1502 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.9911 -E_coul = 14690.1635 E_long = -19508.8790 Press = -152.9178 -Volume = 10810.5104 -SHAKE stats (type/ave/delta) on step 275000 - 3 0.999999 7.30219e-06 - 4 109.47 0.000485898 ----------------- Step 275000 ----- CPU = 732.6478 (sec) ---------------- -TotEng = -3395.8769 KinEng = 670.7111 Temp = 309.0792 -PotEng = -4066.5880 E_bond = 2.3272 E_angle = 1.8000 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.9599 -E_coul = 14661.1264 E_long = -19507.8013 Press = -536.3699 -Volume = 11074.3602 -SHAKE stats (type/ave/delta) on step 276000 - 3 0.999916 5.0126e-06 - 4 109.47 0.000346498 ----------------- Step 276000 ----- CPU = 735.5325 (sec) ---------------- -TotEng = -3365.9902 KinEng = 654.9032 Temp = 301.7946 -PotEng = -4020.8935 E_bond = 7.1777 E_angle = 2.2784 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 812.1386 -E_coul = 14665.7128 E_long = -19508.2009 Press = 1503.2623 -Volume = 10717.3043 -SHAKE stats (type/ave/delta) on step 277000 - 3 1.00009 3.78479e-06 - 4 109.47 0.000369846 ----------------- Step 277000 ----- CPU = 738.3963 (sec) ---------------- -TotEng = -3329.3209 KinEng = 656.9959 Temp = 302.7589 -PotEng = -3986.3167 E_bond = 3.5717 E_angle = 4.6543 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.0162 -E_coul = 14779.0042 E_long = -19505.5632 Press = -528.7838 -Volume = 10893.4200 -SHAKE stats (type/ave/delta) on step 278000 - 3 0.999981 7.31783e-06 - 4 109.47 0.000908294 ----------------- Step 278000 ----- CPU = 741.2947 (sec) ---------------- -TotEng = -3348.2331 KinEng = 662.0864 Temp = 305.1047 -PotEng = -4010.3195 E_bond = 3.2607 E_angle = 2.0359 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.1103 -E_coul = 14705.1914 E_long = -19508.9178 Press = 614.6231 -Volume = 10857.8741 -SHAKE stats (type/ave/delta) on step 279000 - 3 0.999972 3.93067e-06 - 4 109.47 0.000450168 ----------------- Step 279000 ----- CPU = 744.0680 (sec) ---------------- -TotEng = -3315.8619 KinEng = 655.2587 Temp = 301.9584 -PotEng = -3971.1206 E_bond = 7.0966 E_angle = 1.9920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3705 -E_coul = 14775.1068 E_long = -19509.6866 Press = -148.1315 -Volume = 10823.7242 -SHAKE stats (type/ave/delta) on step 280000 - 3 0.999994 6.05705e-06 - 4 109.47 0.000579378 ----------------- Step 280000 ----- CPU = 746.9604 (sec) ---------------- -TotEng = -3363.7137 KinEng = 652.6843 Temp = 300.7720 -PotEng = -4016.3980 E_bond = 3.6387 E_angle = 2.2660 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.9804 -E_coul = 14759.5058 E_long = -19508.7888 Press = -528.1440 -Volume = 10895.8322 -SHAKE stats (type/ave/delta) on step 281000 - 3 1.0001 4.50416e-06 - 4 109.47 0.000403766 ----------------- Step 281000 ----- CPU = 749.8444 (sec) ---------------- -TotEng = -3387.1098 KinEng = 649.2908 Temp = 299.2083 -PotEng = -4036.4006 E_bond = 2.2014 E_angle = 2.4725 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.6831 -E_coul = 14706.6612 E_long = -19509.4188 Press = 167.4214 -Volume = 10716.1146 -SHAKE stats (type/ave/delta) on step 282000 - 3 1 1.06035e-05 - 4 109.47 0.00103102 ----------------- Step 282000 ----- CPU = 752.6097 (sec) ---------------- -TotEng = -3330.7257 KinEng = 655.5490 Temp = 302.0922 -PotEng = -3986.2747 E_bond = 2.8903 E_angle = 1.9871 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3351 -E_coul = 14799.4156 E_long = -19507.9027 Press = -795.0923 -Volume = 11093.4799 -SHAKE stats (type/ave/delta) on step 283000 - 3 0.999951 5.10604e-06 - 4 109.47 0.000490541 ----------------- Step 283000 ----- CPU = 755.3517 (sec) ---------------- -TotEng = -3350.5857 KinEng = 674.7917 Temp = 310.9597 -PotEng = -4025.3774 E_bond = 0.9423 E_angle = 1.9991 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6290 -E_coul = 14751.3280 E_long = -19510.2758 Press = -384.3090 -Volume = 10844.0728 -SHAKE stats (type/ave/delta) on step 284000 - 3 0.999988 6.62991e-06 - 4 109.47 0.000637196 ----------------- Step 284000 ----- CPU = 757.9666 (sec) ---------------- -TotEng = -3397.9771 KinEng = 649.3524 Temp = 299.2367 -PotEng = -4047.3295 E_bond = 3.0964 E_angle = 1.5179 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 814.9316 -E_coul = 14640.3386 E_long = -19507.2141 Press = 625.0843 -Volume = 10859.0223 -SHAKE stats (type/ave/delta) on step 285000 - 3 0.999971 9.31529e-06 - 4 109.47 0.000689145 ----------------- Step 285000 ----- CPU = 760.6386 (sec) ---------------- -TotEng = -3339.9998 KinEng = 651.2557 Temp = 300.1137 -PotEng = -3991.2555 E_bond = 4.8023 E_angle = 2.6500 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.3437 -E_coul = 14777.9760 E_long = -19509.0274 Press = -36.8387 -Volume = 10894.6550 -SHAKE stats (type/ave/delta) on step 286000 - 3 0.999821 1.59156e-05 - 4 109.47 0.00150087 ----------------- Step 286000 ----- CPU = 763.3459 (sec) ---------------- -TotEng = -3382.5754 KinEng = 628.0219 Temp = 289.4070 -PotEng = -4010.5973 E_bond = 4.9833 E_angle = 2.4368 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9402 -E_coul = 14767.5507 E_long = -19507.5083 Press = -1333.0728 -Volume = 11031.0163 -SHAKE stats (type/ave/delta) on step 287000 - 3 1.00011 1.04815e-05 - 4 109.47 0.000888599 ----------------- Step 287000 ----- CPU = 766.0322 (sec) ---------------- -TotEng = -3288.6525 KinEng = 673.4902 Temp = 310.3599 -PotEng = -3962.1427 E_bond = 2.4847 E_angle = 2.6747 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.2046 -E_coul = 14843.6645 E_long = -19507.1712 Press = -587.0590 -Volume = 10841.1481 -SHAKE stats (type/ave/delta) on step 288000 - 3 1.00006 1.70385e-05 - 4 109.47 0.00106697 ----------------- Step 288000 ----- CPU = 768.7048 (sec) ---------------- -TotEng = -3378.8343 KinEng = 643.4250 Temp = 296.5052 -PotEng = -4022.2593 E_bond = 3.8432 E_angle = 1.7228 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.8945 -E_coul = 14749.4556 E_long = -19509.1755 Press = -553.3594 -Volume = 10731.5925 -SHAKE stats (type/ave/delta) on step 289000 - 3 0.999975 1.52907e-05 - 4 109.47 0.00100483 ----------------- Step 289000 ----- CPU = 771.3025 (sec) ---------------- -TotEng = -3308.4894 KinEng = 660.6689 Temp = 304.4516 -PotEng = -3969.1583 E_bond = 2.0465 E_angle = 1.9569 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.5161 -E_coul = 14772.0206 E_long = -19508.6985 Press = 925.4356 -Volume = 10583.6281 -SHAKE stats (type/ave/delta) on step 290000 - 3 0.999925 5.17938e-06 - 4 109.47 0.000392381 ----------------- Step 290000 ----- CPU = 773.9225 (sec) ---------------- -TotEng = -3306.7980 KinEng = 673.6413 Temp = 310.4295 -PotEng = -3980.4394 E_bond = 4.5988 E_angle = 1.4530 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7184 -E_coul = 14758.7083 E_long = -19506.9179 Press = 679.3399 -Volume = 10902.1277 -SHAKE stats (type/ave/delta) on step 291000 - 3 1.00002 4.67475e-06 - 4 109.47 0.000470438 ----------------- Step 291000 ----- CPU = 776.5459 (sec) ---------------- -TotEng = -3271.2999 KinEng = 674.1168 Temp = 310.6487 -PotEng = -3945.4167 E_bond = 3.7112 E_angle = 2.8835 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6675 -E_coul = 14838.3433 E_long = -19509.0221 Press = -671.2501 -Volume = 10964.6106 -SHAKE stats (type/ave/delta) on step 292000 - 3 1.00008 8.01259e-06 - 4 109.47 0.000749112 ----------------- Step 292000 ----- CPU = 779.2509 (sec) ---------------- -TotEng = -3369.3611 KinEng = 662.2368 Temp = 305.1741 -PotEng = -4031.5979 E_bond = 5.0645 E_angle = 3.1036 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.1001 -E_coul = 14706.5563 E_long = -19510.4224 Press = 72.6231 -Volume = 10916.9426 -SHAKE stats (type/ave/delta) on step 293000 - 3 0.999975 4.9216e-06 - 4 109.47 0.000419173 ----------------- Step 293000 ----- CPU = 781.8286 (sec) ---------------- -TotEng = -3360.0945 KinEng = 667.2473 Temp = 307.4830 -PotEng = -4027.3418 E_bond = 3.4164 E_angle = 2.1001 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.0377 -E_coul = 14731.8773 E_long = -19503.7733 Press = -513.2330 -Volume = 10839.2580 -SHAKE stats (type/ave/delta) on step 294000 - 3 1.00004 4.66398e-06 - 4 109.47 0.000423717 ----------------- Step 294000 ----- CPU = 784.5486 (sec) ---------------- -TotEng = -3383.2945 KinEng = 641.5931 Temp = 295.6610 -PotEng = -4024.8876 E_bond = 1.1528 E_angle = 3.7681 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.6827 -E_coul = 14708.5932 E_long = -19510.0844 Press = 23.3183 -Volume = 10958.0458 -SHAKE stats (type/ave/delta) on step 295000 - 3 0.999881 9.32684e-06 - 4 109.47 0.00105664 ----------------- Step 295000 ----- CPU = 787.2409 (sec) ---------------- -TotEng = -3351.8838 KinEng = 659.7172 Temp = 304.0130 -PotEng = -4011.6010 E_bond = 3.4904 E_angle = 3.2189 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.1326 -E_coul = 14737.9280 E_long = -19510.3709 Press = -231.6671 -Volume = 11117.3657 -SHAKE stats (type/ave/delta) on step 296000 - 3 1.00004 1.17521e-05 - 4 109.47 0.0011906 ----------------- Step 296000 ----- CPU = 790.0200 (sec) ---------------- -TotEng = -3360.3083 KinEng = 633.6629 Temp = 292.0065 -PotEng = -3993.9711 E_bond = 2.8425 E_angle = 4.1435 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.7697 -E_coul = 14766.3425 E_long = -19509.0694 Press = -562.3762 -Volume = 10912.0914 -SHAKE stats (type/ave/delta) on step 297000 - 3 1.00007 4.83353e-06 - 4 109.47 0.000500911 ----------------- Step 297000 ----- CPU = 792.8681 (sec) ---------------- -TotEng = -3301.7831 KinEng = 708.6391 Temp = 326.5573 -PotEng = -4010.4222 E_bond = 3.1946 E_angle = 3.3603 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.6948 -E_coul = 14691.1730 E_long = -19508.8449 Press = 952.8346 -Volume = 10960.6424 -SHAKE stats (type/ave/delta) on step 298000 - 3 0.999968 9.39657e-06 - 4 109.47 0.000995113 ----------------- Step 298000 ----- CPU = 795.6019 (sec) ---------------- -TotEng = -3378.9811 KinEng = 641.3944 Temp = 295.5694 -PotEng = -4020.3755 E_bond = 4.3804 E_angle = 2.4551 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8850 -E_coul = 14717.2726 E_long = -19506.3686 Press = -274.9173 -Volume = 10800.9942 -SHAKE stats (type/ave/delta) on step 299000 - 3 1.00001 4.75141e-06 - 4 109.47 0.000402106 ----------------- Step 299000 ----- CPU = 798.3616 (sec) ---------------- -TotEng = -3361.1587 KinEng = 662.5946 Temp = 305.3390 -PotEng = -4023.7534 E_bond = 6.0316 E_angle = 1.7961 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.8782 -E_coul = 14718.5753 E_long = -19511.0345 Press = 121.0293 -Volume = 10927.2448 -SHAKE stats (type/ave/delta) on step 300000 - 3 0.999955 1.50232e-05 - 4 109.47 0.00102545 ----------------- Step 300000 ----- CPU = 801.0650 (sec) ---------------- -TotEng = -3424.6434 KinEng = 642.0277 Temp = 295.8612 -PotEng = -4066.6710 E_bond = 3.8584 E_angle = 1.9341 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.2634 -E_coul = 14630.4586 E_long = -19507.1855 Press = 656.4840 -Volume = 10649.5867 -SHAKE stats (type/ave/delta) on step 301000 - 3 0.999937 1.05749e-05 - 4 109.47 0.000878942 ----------------- Step 301000 ----- CPU = 803.7579 (sec) ---------------- -TotEng = -3399.1921 KinEng = 609.9358 Temp = 281.0726 -PotEng = -4009.1280 E_bond = 2.7669 E_angle = 2.5254 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.0125 -E_coul = 14753.8183 E_long = -19507.2511 Press = -407.8221 -Volume = 10855.4019 -SHAKE stats (type/ave/delta) on step 302000 - 3 0.999988 4.09247e-06 - 4 109.47 0.000366517 ----------------- Step 302000 ----- CPU = 806.5381 (sec) ---------------- -TotEng = -3380.2391 KinEng = 673.9773 Temp = 310.5844 -PotEng = -4054.2165 E_bond = 2.6272 E_angle = 1.8623 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.4433 -E_coul = 14662.3279 E_long = -19504.4772 Press = 643.7998 -Volume = 10759.1150 -SHAKE stats (type/ave/delta) on step 303000 - 3 1 5.1542e-06 - 4 109.47 0.000419764 ----------------- Step 303000 ----- CPU = 809.2580 (sec) ---------------- -TotEng = -3364.4325 KinEng = 655.7114 Temp = 302.1670 -PotEng = -4020.1439 E_bond = 3.7668 E_angle = 3.0448 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.3185 -E_coul = 14727.7625 E_long = -19507.0365 Press = -543.8597 -Volume = 10961.7935 -SHAKE stats (type/ave/delta) on step 304000 - 3 0.999957 5.63281e-06 - 4 109.47 0.000741921 ----------------- Step 304000 ----- CPU = 812.0463 (sec) ---------------- -TotEng = -3433.5279 KinEng = 639.5312 Temp = 294.7108 -PotEng = -4073.0591 E_bond = 4.2793 E_angle = 2.0434 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 817.4963 -E_coul = 14611.0989 E_long = -19507.9770 Press = 868.1539 -Volume = 10796.9605 -SHAKE stats (type/ave/delta) on step 305000 - 3 1.00005 6.78607e-06 - 4 109.47 0.000542458 ----------------- Step 305000 ----- CPU = 814.9730 (sec) ---------------- -TotEng = -3364.5225 KinEng = 661.6502 Temp = 304.9038 -PotEng = -4026.1727 E_bond = 3.6519 E_angle = 4.2401 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.0745 -E_coul = 14699.7945 E_long = -19505.9337 Press = -476.7686 -Volume = 10920.0322 -SHAKE stats (type/ave/delta) on step 306000 - 3 0.999982 7.14759e-06 - 4 109.47 0.000710982 ----------------- Step 306000 ----- CPU = 817.6691 (sec) ---------------- -TotEng = -3357.8288 KinEng = 644.0321 Temp = 296.7849 -PotEng = -4001.8610 E_bond = 3.5545 E_angle = 2.2516 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4320 -E_coul = 14729.5607 E_long = -19508.6597 Press = 618.4666 -Volume = 10930.7419 -SHAKE stats (type/ave/delta) on step 307000 - 3 1.00012 4.3015e-06 - 4 109.47 0.000520937 ----------------- Step 307000 ----- CPU = 820.3282 (sec) ---------------- -TotEng = -3346.2687 KinEng = 626.7213 Temp = 288.8077 -PotEng = -3972.9900 E_bond = 2.9220 E_angle = 4.0619 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.1677 -E_coul = 14766.8778 E_long = -19508.0194 Press = 6.3279 -Volume = 10905.6438 -SHAKE stats (type/ave/delta) on step 308000 - 3 1.00005 1.01855e-05 - 4 109.47 0.000971948 ----------------- Step 308000 ----- CPU = 823.0907 (sec) ---------------- -TotEng = -3372.9036 KinEng = 661.6032 Temp = 304.8821 -PotEng = -4034.5069 E_bond = 3.2807 E_angle = 2.8193 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.8466 -E_coul = 14695.7256 E_long = -19509.1792 Press = 33.2263 -Volume = 10785.6713 -SHAKE stats (type/ave/delta) on step 309000 - 3 0.999947 5.80292e-06 - 4 109.47 0.000472877 ----------------- Step 309000 ----- CPU = 825.7907 (sec) ---------------- -TotEng = -3385.1123 KinEng = 647.8491 Temp = 298.5439 -PotEng = -4032.9614 E_bond = 3.6263 E_angle = 2.3730 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4463 -E_coul = 14686.8259 E_long = -19508.2330 Press = 733.8022 -Volume = 10777.5895 -SHAKE stats (type/ave/delta) on step 310000 - 3 1.00006 7.0853e-06 - 4 109.47 0.000697672 ----------------- Step 310000 ----- CPU = 828.4938 (sec) ---------------- -TotEng = -3361.6565 KinEng = 635.5008 Temp = 292.8535 -PotEng = -3997.1573 E_bond = 2.9564 E_angle = 2.8705 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.0965 -E_coul = 14778.2097 E_long = -19510.2904 Press = -834.3397 -Volume = 10810.2828 -SHAKE stats (type/ave/delta) on step 311000 - 3 0.999987 5.32095e-06 - 4 109.47 0.000412924 ----------------- Step 311000 ----- CPU = 831.1555 (sec) ---------------- -TotEng = -3339.4301 KinEng = 658.0488 Temp = 303.2441 -PotEng = -3997.4789 E_bond = 4.2214 E_angle = 2.5212 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.7640 -E_coul = 14725.4099 E_long = -19508.3955 Press = 284.5216 -Volume = 11143.5953 -SHAKE stats (type/ave/delta) on step 312000 - 3 0.999926 7.77844e-06 - 4 109.47 0.00084984 ----------------- Step 312000 ----- CPU = 833.9454 (sec) ---------------- -TotEng = -3343.0964 KinEng = 667.2937 Temp = 307.5044 -PotEng = -4010.3901 E_bond = 4.1509 E_angle = 2.1301 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.6251 -E_coul = 14762.6808 E_long = -19507.9770 Press = -213.2264 -Volume = 10689.5674 -SHAKE stats (type/ave/delta) on step 313000 - 3 1.00001 5.40276e-06 - 4 109.47 0.000368344 ----------------- Step 313000 ----- CPU = 836.7443 (sec) ---------------- -TotEng = -3318.7468 KinEng = 698.4567 Temp = 321.8650 -PotEng = -4017.2035 E_bond = 2.4921 E_angle = 3.7537 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0660 -E_coul = 14759.6736 E_long = -19510.1889 Press = -526.6918 -Volume = 10789.2112 -SHAKE stats (type/ave/delta) on step 314000 - 3 1.00002 6.64679e-06 - 4 109.47 0.000539172 ----------------- Step 314000 ----- CPU = 839.4203 (sec) ---------------- -TotEng = -3382.1341 KinEng = 669.7937 Temp = 308.6565 -PotEng = -4051.9278 E_bond = 1.5385 E_angle = 2.6117 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.6502 -E_coul = 14634.0283 E_long = -19505.7566 Press = 863.3384 -Volume = 10750.1571 -SHAKE stats (type/ave/delta) on step 315000 - 3 1.00008 1.09383e-05 - 4 109.47 0.000966635 ----------------- Step 315000 ----- CPU = 842.0496 (sec) ---------------- -TotEng = -3350.9245 KinEng = 678.9877 Temp = 312.8933 -PotEng = -4029.9122 E_bond = 2.6097 E_angle = 2.9670 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.4589 -E_coul = 14700.6430 E_long = -19506.5908 Press = -106.3854 -Volume = 10844.4854 -SHAKE stats (type/ave/delta) on step 316000 - 3 1.00003 4.05809e-06 - 4 109.47 0.000403055 ----------------- Step 316000 ----- CPU = 844.8219 (sec) ---------------- -TotEng = -3359.7539 KinEng = 626.5081 Temp = 288.7094 -PotEng = -3986.2620 E_bond = 3.6643 E_angle = 2.9024 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.5213 -E_coul = 14805.8867 E_long = -19508.2367 Press = -782.6030 -Volume = 11066.1043 -SHAKE stats (type/ave/delta) on step 317000 - 3 1.00001 5.67877e-06 - 4 109.47 0.000615465 ----------------- Step 317000 ----- CPU = 847.6921 (sec) ---------------- -TotEng = -3359.1588 KinEng = 658.8543 Temp = 303.6153 -PotEng = -4018.0131 E_bond = 3.2019 E_angle = 3.0991 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.7814 -E_coul = 14741.4469 E_long = -19510.5424 Press = -934.5704 -Volume = 10990.6989 -SHAKE stats (type/ave/delta) on step 318000 - 3 1.00002 1.30514e-05 - 4 109.47 0.0011099 ----------------- Step 318000 ----- CPU = 850.4368 (sec) ---------------- -TotEng = -3361.7350 KinEng = 680.7738 Temp = 313.7163 -PotEng = -4042.5087 E_bond = 2.3460 E_angle = 4.0169 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0519 -E_coul = 14739.2170 E_long = -19509.1405 Press = -565.0819 -Volume = 10775.9965 -SHAKE stats (type/ave/delta) on step 319000 - 3 1.00008 3.71255e-06 - 4 109.47 0.000402693 ----------------- Step 319000 ----- CPU = 853.1773 (sec) ---------------- -TotEng = -3389.3255 KinEng = 638.5259 Temp = 294.2476 -PotEng = -4027.8514 E_bond = 2.7998 E_angle = 2.4210 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.7398 -E_coul = 14690.2018 E_long = -19507.0138 Press = 512.8030 -Volume = 10651.6086 -SHAKE stats (type/ave/delta) on step 320000 - 3 0.999904 1.06579e-05 - 4 109.47 0.000644251 ----------------- Step 320000 ----- CPU = 855.9587 (sec) ---------------- -TotEng = -3403.9778 KinEng = 641.8529 Temp = 295.7807 -PotEng = -4045.8307 E_bond = 2.0625 E_angle = 2.6632 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.4549 -E_coul = 14694.9223 E_long = -19509.9335 Press = -240.6794 -Volume = 10876.4970 -SHAKE stats (type/ave/delta) on step 321000 - 3 0.99991 4.09055e-06 - 4 109.47 0.000374189 ----------------- Step 321000 ----- CPU = 858.7246 (sec) ---------------- -TotEng = -3405.2939 KinEng = 650.8816 Temp = 299.9413 -PotEng = -4056.1755 E_bond = 2.4385 E_angle = 4.8866 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 834.6906 -E_coul = 14609.8283 E_long = -19508.0195 Press = 1481.2119 -Volume = 10730.0470 -SHAKE stats (type/ave/delta) on step 322000 - 3 1.00016 1.15237e-05 - 4 109.47 0.000930952 ----------------- Step 322000 ----- CPU = 861.4575 (sec) ---------------- -TotEng = -3337.9397 KinEng = 667.5385 Temp = 307.6172 -PotEng = -4005.4782 E_bond = 2.7019 E_angle = 2.9546 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8542 -E_coul = 14771.9962 E_long = -19504.9851 Press = -554.7617 -Volume = 10720.1313 -SHAKE stats (type/ave/delta) on step 323000 - 3 1.0001 6.23419e-06 - 4 109.47 0.000490197 ----------------- Step 323000 ----- CPU = 864.1931 (sec) ---------------- -TotEng = -3269.7557 KinEng = 679.8570 Temp = 313.2938 -PotEng = -3949.6126 E_bond = 7.9349 E_angle = 3.1645 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 673.7039 -E_coul = 14871.1457 E_long = -19505.5616 Press = -1348.1720 -Volume = 11112.6027 -SHAKE stats (type/ave/delta) on step 324000 - 3 1.00001 3.19398e-06 - 4 109.47 0.000395745 ----------------- Step 324000 ----- CPU = 866.9467 (sec) ---------------- -TotEng = -3388.8312 KinEng = 647.7590 Temp = 298.5024 -PotEng = -4036.5903 E_bond = 3.6520 E_angle = 3.6790 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.1611 -E_coul = 14754.6034 E_long = -19509.6857 Press = -1803.3598 -Volume = 11008.4171 -SHAKE stats (type/ave/delta) on step 325000 - 3 0.999941 1.02007e-05 - 4 109.47 0.000745462 ----------------- Step 325000 ----- CPU = 869.6912 (sec) ---------------- -TotEng = -3299.6665 KinEng = 679.1827 Temp = 312.9831 -PotEng = -3978.8492 E_bond = 6.5456 E_angle = 5.2399 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5340 -E_coul = 14758.9857 E_long = -19509.1545 Press = 387.5461 -Volume = 10924.5823 -SHAKE stats (type/ave/delta) on step 326000 - 3 0.9999 3.94129e-06 - 4 109.47 0.00044118 ----------------- Step 326000 ----- CPU = 872.4432 (sec) ---------------- -TotEng = -3357.6483 KinEng = 629.7324 Temp = 290.1953 -PotEng = -3987.3807 E_bond = 6.9681 E_angle = 5.8917 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0946 -E_coul = 14749.6154 E_long = -19507.9506 Press = -241.9153 -Volume = 10927.0663 -SHAKE stats (type/ave/delta) on step 327000 - 3 0.999935 8.28482e-06 - 4 109.47 0.00105768 ----------------- Step 327000 ----- CPU = 875.1189 (sec) ---------------- -TotEng = -3348.1790 KinEng = 639.9805 Temp = 294.9179 -PotEng = -3988.1595 E_bond = 4.4568 E_angle = 6.8462 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2111 -E_coul = 14774.1714 E_long = -19507.8450 Press = 125.9761 -Volume = 10840.5728 -SHAKE stats (type/ave/delta) on step 328000 - 3 1.00008 3.98408e-06 - 4 109.47 0.000337498 ----------------- Step 328000 ----- CPU = 877.7587 (sec) ---------------- -TotEng = -3364.0594 KinEng = 640.2360 Temp = 295.0356 -PotEng = -4004.2954 E_bond = 3.3099 E_angle = 5.8967 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 849.4635 -E_coul = 14643.0622 E_long = -19506.0277 Press = 1405.1414 -Volume = 10982.0003 -SHAKE stats (type/ave/delta) on step 329000 - 3 1.00011 4.28001e-06 - 4 109.47 0.000448652 ----------------- Step 329000 ----- CPU = 880.4801 (sec) ---------------- -TotEng = -3320.9235 KinEng = 666.5850 Temp = 307.1778 -PotEng = -3987.5085 E_bond = 2.8428 E_angle = 5.8774 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.7349 -E_coul = 14715.2333 E_long = -19508.1969 Press = 1071.7641 -Volume = 10932.6299 -SHAKE stats (type/ave/delta) on step 330000 - 3 0.999993 4.04644e-06 - 4 109.47 0.000359595 ----------------- Step 330000 ----- CPU = 883.0857 (sec) ---------------- -TotEng = -3325.6822 KinEng = 663.7300 Temp = 305.8622 -PotEng = -3989.4122 E_bond = 3.8165 E_angle = 3.2834 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.5994 -E_coul = 14761.6453 E_long = -19508.7567 Press = -44.7238 -Volume = 10827.2086 -SHAKE stats (type/ave/delta) on step 331000 - 3 0.999961 6.01981e-06 - 4 109.47 0.000488411 ----------------- Step 331000 ----- CPU = 885.6733 (sec) ---------------- -TotEng = -3416.1516 KinEng = 632.9718 Temp = 291.6881 -PotEng = -4049.1234 E_bond = 4.0868 E_angle = 2.7687 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.0274 -E_coul = 14660.3222 E_long = -19508.3286 Press = 649.5359 -Volume = 10790.5286 -SHAKE stats (type/ave/delta) on step 332000 - 3 1.00007 4.79218e-06 - 4 109.47 0.000396175 ----------------- Step 332000 ----- CPU = 888.2943 (sec) ---------------- -TotEng = -3320.8997 KinEng = 679.8464 Temp = 313.2890 -PotEng = -4000.7461 E_bond = 3.2981 E_angle = 3.6115 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.8840 -E_coul = 14721.2130 E_long = -19507.7526 Press = 637.1645 -Volume = 10847.9906 -SHAKE stats (type/ave/delta) on step 333000 - 3 1.00006 9.51854e-06 - 4 109.47 0.00099203 ----------------- Step 333000 ----- CPU = 890.9578 (sec) ---------------- -TotEng = -3411.3421 KinEng = 621.4027 Temp = 286.3568 -PotEng = -4032.7448 E_bond = 2.3479 E_angle = 2.3294 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.1752 -E_coul = 14675.7968 E_long = -19510.3941 Press = 730.3172 -Volume = 10621.5525 -SHAKE stats (type/ave/delta) on step 334000 - 3 1.00011 3.66429e-06 - 4 109.47 0.000396939 ----------------- Step 334000 ----- CPU = 893.5992 (sec) ---------------- -TotEng = -3385.7368 KinEng = 649.4788 Temp = 299.2949 -PotEng = -4035.2155 E_bond = 4.2433 E_angle = 3.0467 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.7401 -E_coul = 14696.4088 E_long = -19509.6544 Press = 452.0238 -Volume = 10638.1203 -SHAKE stats (type/ave/delta) on step 335000 - 3 0.999936 1.14881e-05 - 4 109.47 0.000909236 ----------------- Step 335000 ----- CPU = 896.3041 (sec) ---------------- -TotEng = -3372.9509 KinEng = 662.0283 Temp = 305.0780 -PotEng = -4034.9792 E_bond = 5.6057 E_angle = 0.5060 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.4344 -E_coul = 14713.5742 E_long = -19508.0996 Press = -293.1398 -Volume = 10704.1634 -SHAKE stats (type/ave/delta) on step 336000 - 3 1.00008 8.83993e-06 - 4 109.47 0.000761891 ----------------- Step 336000 ----- CPU = 898.9979 (sec) ---------------- -TotEng = -3407.2463 KinEng = 628.3234 Temp = 289.5460 -PotEng = -4035.5697 E_bond = 3.3114 E_angle = 3.3953 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.0754 -E_coul = 14645.9093 E_long = -19509.2611 Press = 1638.8070 -Volume = 10688.8182 -SHAKE stats (type/ave/delta) on step 337000 - 3 0.999857 5.61763e-06 - 4 109.47 0.000516199 ----------------- Step 337000 ----- CPU = 901.7073 (sec) ---------------- -TotEng = -3381.7612 KinEng = 636.5634 Temp = 293.3432 -PotEng = -4018.3246 E_bond = 5.5645 E_angle = 0.5470 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7164 -E_coul = 14727.3619 E_long = -19507.5144 Press = -981.6600 -Volume = 11064.4485 -SHAKE stats (type/ave/delta) on step 338000 - 3 1.00002 5.68756e-06 - 4 109.47 0.000574565 ----------------- Step 338000 ----- CPU = 904.3134 (sec) ---------------- -TotEng = -3271.3133 KinEng = 702.6601 Temp = 323.8021 -PotEng = -3973.9734 E_bond = 2.4440 E_angle = 2.2883 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.1339 -E_coul = 14790.4980 E_long = -19509.3376 Press = -31.2642 -Volume = 11115.0836 -SHAKE stats (type/ave/delta) on step 339000 - 3 1.00005 9.92456e-06 - 4 109.47 0.000959468 ----------------- Step 339000 ----- CPU = 906.8839 (sec) ---------------- -TotEng = -3353.4266 KinEng = 648.7493 Temp = 298.9587 -PotEng = -4002.1760 E_bond = 3.7775 E_angle = 1.2833 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5532 -E_coul = 14768.4708 E_long = -19509.2607 Press = -260.4422 -Volume = 10791.4917 -SHAKE stats (type/ave/delta) on step 340000 - 3 1.00001 5.52226e-06 - 4 109.47 0.000439426 ----------------- Step 340000 ----- CPU = 909.7388 (sec) ---------------- -TotEng = -3372.1525 KinEng = 645.9250 Temp = 297.6572 -PotEng = -4018.0775 E_bond = 3.8962 E_angle = 1.6099 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.5714 -E_coul = 14715.9596 E_long = -19508.1146 Press = -141.9874 -Volume = 10728.5412 -SHAKE stats (type/ave/delta) on step 341000 - 3 1.00008 8.84752e-06 - 4 109.47 0.000545911 ----------------- Step 341000 ----- CPU = 912.4831 (sec) ---------------- -TotEng = -3375.6846 KinEng = 677.2031 Temp = 312.0709 -PotEng = -4052.8876 E_bond = 4.1689 E_angle = 4.8228 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.4980 -E_coul = 14729.2677 E_long = -19509.6451 Press = -350.9313 -Volume = 10658.1380 -SHAKE stats (type/ave/delta) on step 342000 - 3 1.00007 4.64632e-06 - 4 109.47 0.000390808 ----------------- Step 342000 ----- CPU = 915.2046 (sec) ---------------- -TotEng = -3356.8591 KinEng = 641.1798 Temp = 295.4705 -PotEng = -3998.0389 E_bond = 7.1861 E_angle = 2.2567 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.9919 -E_coul = 14743.8018 E_long = -19508.2754 Press = -525.5620 -Volume = 10857.3307 -SHAKE stats (type/ave/delta) on step 343000 - 3 0.99995 7.27198e-06 - 4 109.47 0.000410441 ----------------- Step 343000 ----- CPU = 917.9506 (sec) ---------------- -TotEng = -3400.0195 KinEng = 659.5889 Temp = 303.9538 -PotEng = -4059.6084 E_bond = 4.7356 E_angle = 1.5227 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.2442 -E_coul = 14637.3662 E_long = -19510.4771 Press = 1194.4250 -Volume = 10741.5848 -SHAKE stats (type/ave/delta) on step 344000 - 3 0.999922 6.64199e-06 - 4 109.47 0.000582964 ----------------- Step 344000 ----- CPU = 920.6479 (sec) ---------------- -TotEng = -3393.8057 KinEng = 631.9592 Temp = 291.2214 -PotEng = -4025.7649 E_bond = 3.5722 E_angle = 2.6215 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.5155 -E_coul = 14727.7143 E_long = -19510.1884 Press = -326.6098 -Volume = 10804.0755 -SHAKE stats (type/ave/delta) on step 345000 - 3 1.0001 8.92063e-06 - 4 109.47 0.000918829 ----------------- Step 345000 ----- CPU = 923.3431 (sec) ---------------- -TotEng = -3363.1792 KinEng = 637.0787 Temp = 293.5806 -PotEng = -4000.2579 E_bond = 2.4739 E_angle = 2.6869 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3924 -E_coul = 14788.0260 E_long = -19509.8371 Press = -332.4904 -Volume = 10784.7635 -SHAKE stats (type/ave/delta) on step 346000 - 3 0.99992 1.03515e-05 - 4 109.47 0.00117315 ----------------- Step 346000 ----- CPU = 925.9742 (sec) ---------------- -TotEng = -3332.9060 KinEng = 636.8146 Temp = 293.4589 -PotEng = -3969.7205 E_bond = 2.1365 E_angle = 4.2461 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.2026 -E_coul = 14780.5143 E_long = -19504.8200 Press = 354.9273 -Volume = 10724.2128 -SHAKE stats (type/ave/delta) on step 347000 - 3 0.999963 8.86286e-06 - 4 109.47 0.000887348 ----------------- Step 347000 ----- CPU = 928.6854 (sec) ---------------- -TotEng = -3353.6095 KinEng = 670.9164 Temp = 309.1738 -PotEng = -4024.5259 E_bond = 1.4097 E_angle = 1.6504 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.7826 -E_coul = 14784.9586 E_long = -19509.3272 Press = -1536.3705 -Volume = 10872.0939 -SHAKE stats (type/ave/delta) on step 348000 - 3 0.999914 3.13909e-06 - 4 109.47 0.000366339 ----------------- Step 348000 ----- CPU = 931.4127 (sec) ---------------- -TotEng = -3325.5673 KinEng = 656.1243 Temp = 302.3573 -PotEng = -3981.6917 E_bond = 3.5807 E_angle = 3.4609 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 827.0759 -E_coul = 14691.7757 E_long = -19507.5848 Press = 1788.1853 -Volume = 10829.0728 -SHAKE stats (type/ave/delta) on step 349000 - 3 0.999873 4.33986e-06 - 4 109.47 0.000371509 ----------------- Step 349000 ----- CPU = 934.0848 (sec) ---------------- -TotEng = -3371.7371 KinEng = 645.2367 Temp = 297.3400 -PotEng = -4016.9738 E_bond = 4.6269 E_angle = 1.2628 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.3503 -E_coul = 14765.4798 E_long = -19508.6936 Press = -1373.6351 -Volume = 10955.3291 -SHAKE stats (type/ave/delta) on step 350000 - 3 1.00005 3.9218e-06 - 4 109.47 0.000355459 ----------------- Step 350000 ----- CPU = 936.8459 (sec) ---------------- -TotEng = -3411.7163 KinEng = 638.6442 Temp = 294.3020 -PotEng = -4050.3605 E_bond = 3.0194 E_angle = 3.0616 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 817.6439 -E_coul = 14636.3564 E_long = -19510.4418 Press = 1686.5301 -Volume = 10583.7703 -SHAKE stats (type/ave/delta) on step 351000 - 3 0.999966 1.48682e-05 - 4 109.47 0.00131262 ----------------- Step 351000 ----- CPU = 939.7301 (sec) ---------------- -TotEng = -3398.7679 KinEng = 624.6878 Temp = 287.8706 -PotEng = -4023.4557 E_bond = 3.7008 E_angle = 3.3694 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.6633 -E_coul = 14777.9735 E_long = -19507.1627 Press = -1427.4680 -Volume = 10600.5266 -SHAKE stats (type/ave/delta) on step 352000 - 3 0.999991 4.28487e-06 - 4 109.47 0.000418917 ----------------- Step 352000 ----- CPU = 942.5646 (sec) ---------------- -TotEng = -3296.5518 KinEng = 656.4957 Temp = 302.5284 -PotEng = -3953.0474 E_bond = 1.8302 E_angle = 3.2853 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.2887 -E_coul = 14836.6730 E_long = -19509.1247 Press = -237.4108 -Volume = 10810.2356 -SHAKE stats (type/ave/delta) on step 353000 - 3 1.00002 1.17209e-05 - 4 109.47 0.000803242 ----------------- Step 353000 ----- CPU = 945.3427 (sec) ---------------- -TotEng = -3321.0918 KinEng = 680.0644 Temp = 313.3894 -PotEng = -4001.1562 E_bond = 1.9526 E_angle = 5.3604 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.0106 -E_coul = 14768.4702 E_long = -19508.9500 Press = -510.8980 -Volume = 10988.6832 -SHAKE stats (type/ave/delta) on step 354000 - 3 0.999884 5.67135e-06 - 4 109.47 0.000425632 ----------------- Step 354000 ----- CPU = 948.0381 (sec) ---------------- -TotEng = -3355.0175 KinEng = 630.8449 Temp = 290.7080 -PotEng = -3985.8625 E_bond = 1.6470 E_angle = 3.3988 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.5701 -E_coul = 14748.5595 E_long = -19509.0379 Press = 377.7616 -Volume = 10734.1859 -SHAKE stats (type/ave/delta) on step 355000 - 3 0.999999 5.34282e-06 - 4 109.47 0.000562751 ----------------- Step 355000 ----- CPU = 950.7234 (sec) ---------------- -TotEng = -3317.4374 KinEng = 652.5300 Temp = 300.7010 -PotEng = -3969.9674 E_bond = 2.8258 E_angle = 1.7596 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.2948 -E_coul = 14811.5106 E_long = -19510.3582 Press = 51.2831 -Volume = 10798.8908 -SHAKE stats (type/ave/delta) on step 356000 - 3 0.999938 4.98907e-06 - 4 109.47 0.000558918 ----------------- Step 356000 ----- CPU = 953.5015 (sec) ---------------- -TotEng = -3342.1660 KinEng = 667.8263 Temp = 307.7498 -PotEng = -4009.9922 E_bond = 3.2237 E_angle = 3.1460 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.3409 -E_coul = 14735.0544 E_long = -19508.7572 Press = -156.6761 -Volume = 10759.0995 -SHAKE stats (type/ave/delta) on step 357000 - 3 0.999947 5.80794e-06 - 4 109.47 0.000492614 ----------------- Step 357000 ----- CPU = 956.1185 (sec) ---------------- -TotEng = -3336.1253 KinEng = 679.2464 Temp = 313.0125 -PotEng = -4015.3717 E_bond = 2.7304 E_angle = 2.8726 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.9245 -E_coul = 14686.1659 E_long = -19506.0652 Press = 1248.7743 -Volume = 10748.0152 -SHAKE stats (type/ave/delta) on step 358000 - 3 1.0001 5.39221e-06 - 4 109.47 0.000510147 ----------------- Step 358000 ----- CPU = 958.7075 (sec) ---------------- -TotEng = -3342.4674 KinEng = 653.1990 Temp = 301.0092 -PotEng = -3995.6664 E_bond = 2.5409 E_angle = 2.4217 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.2422 -E_coul = 14721.2346 E_long = -19508.1058 Press = 186.7842 -Volume = 10983.3793 -SHAKE stats (type/ave/delta) on step 359000 - 3 1.00008 1.27181e-05 - 4 109.47 0.000987322 ----------------- Step 359000 ----- CPU = 961.2903 (sec) ---------------- -TotEng = -3426.1238 KinEng = 656.0702 Temp = 302.3324 -PotEng = -4082.1940 E_bond = 2.2794 E_angle = 2.3920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.0620 -E_coul = 14649.3266 E_long = -19508.2541 Press = -530.9133 -Volume = 10998.8793 -SHAKE stats (type/ave/delta) on step 360000 - 3 0.999988 3.81356e-06 - 4 109.47 0.000376475 ----------------- Step 360000 ----- CPU = 963.8880 (sec) ---------------- -TotEng = -3398.1162 KinEng = 647.1717 Temp = 298.2317 -PotEng = -4045.2879 E_bond = 2.5735 E_angle = 1.4093 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.1483 -E_coul = 14706.1676 E_long = -19509.5866 Press = -409.1065 -Volume = 10793.2176 -SHAKE stats (type/ave/delta) on step 361000 - 3 1.00008 4.58055e-06 - 4 109.47 0.000386018 ----------------- Step 361000 ----- CPU = 966.4828 (sec) ---------------- -TotEng = -3402.8848 KinEng = 643.9667 Temp = 296.7548 -PotEng = -4046.8515 E_bond = 2.2338 E_angle = 1.9704 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.6837 -E_coul = 14690.9967 E_long = -19506.7360 Press = -427.4034 -Volume = 10860.6606 -SHAKE stats (type/ave/delta) on step 362000 - 3 1.00001 1.43659e-05 - 4 109.47 0.00092371 ----------------- Step 362000 ----- CPU = 969.1555 (sec) ---------------- -TotEng = -3381.5781 KinEng = 652.4599 Temp = 300.6687 -PotEng = -4034.0380 E_bond = 3.2163 E_angle = 1.7776 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.8149 -E_coul = 14700.4352 E_long = -19508.2820 Press = 214.2195 -Volume = 10940.4065 -SHAKE stats (type/ave/delta) on step 363000 - 3 0.99993 4.78853e-06 - 4 109.47 0.00041515 ----------------- Step 363000 ----- CPU = 971.7272 (sec) ---------------- -TotEng = -3372.9289 KinEng = 641.0154 Temp = 295.3948 -PotEng = -4013.9443 E_bond = 3.1713 E_angle = 2.5021 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.1635 -E_coul = 14732.8334 E_long = -19509.6146 Press = -695.8320 -Volume = 11064.7050 -SHAKE stats (type/ave/delta) on step 364000 - 3 1.00003 3.91033e-06 - 4 109.47 0.000347733 ----------------- Step 364000 ----- CPU = 974.2755 (sec) ---------------- -TotEng = -3400.6908 KinEng = 634.3943 Temp = 292.3436 -PotEng = -4035.0850 E_bond = 3.9063 E_angle = 2.0896 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.9656 -E_coul = 14659.3521 E_long = -19506.3987 Press = 1058.8425 -Volume = 10675.4278 -SHAKE stats (type/ave/delta) on step 365000 - 3 0.99993 4.33267e-06 - 4 109.47 0.000441881 ----------------- Step 365000 ----- CPU = 976.8731 (sec) ---------------- -TotEng = -3363.8297 KinEng = 658.5145 Temp = 303.4588 -PotEng = -4022.3442 E_bond = 3.1649 E_angle = 3.0241 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9506 -E_coul = 14785.2940 E_long = -19509.7779 Press = -1264.9930 -Volume = 10751.7030 -SHAKE stats (type/ave/delta) on step 366000 - 3 1.00004 5.15012e-06 - 4 109.47 0.000447063 ----------------- Step 366000 ----- CPU = 979.4508 (sec) ---------------- -TotEng = -3369.9205 KinEng = 663.6007 Temp = 305.8026 -PotEng = -4033.5211 E_bond = 3.0022 E_angle = 2.1887 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.7353 -E_coul = 14686.4931 E_long = -19508.9404 Press = 602.1793 -Volume = 10722.9564 -SHAKE stats (type/ave/delta) on step 367000 - 3 1.00002 3.56168e-06 - 4 109.47 0.000376289 ----------------- Step 367000 ----- CPU = 981.9955 (sec) ---------------- -TotEng = -3336.6938 KinEng = 638.3453 Temp = 294.1643 -PotEng = -3975.0391 E_bond = 2.2782 E_angle = 1.9724 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3689 -E_coul = 14812.0105 E_long = -19507.6691 Press = -541.5133 -Volume = 10908.6669 -SHAKE stats (type/ave/delta) on step 368000 - 3 1 6.72905e-06 - 4 109.47 0.000529374 ----------------- Step 368000 ----- CPU = 984.5601 (sec) ---------------- -TotEng = -3425.1315 KinEng = 624.3774 Temp = 287.7276 -PotEng = -4049.5089 E_bond = 2.9321 E_angle = 4.1465 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.1391 -E_coul = 14650.0106 E_long = -19508.7371 Press = 377.4831 -Volume = 10724.7273 -SHAKE stats (type/ave/delta) on step 369000 - 3 0.999903 1.63622e-05 - 4 109.47 0.00099175 ----------------- Step 369000 ----- CPU = 987.1152 (sec) ---------------- -TotEng = -3339.6852 KinEng = 670.9288 Temp = 309.1796 -PotEng = -4010.6141 E_bond = 3.3482 E_angle = 7.1464 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.7919 -E_coul = 14709.4466 E_long = -19508.3473 Press = 1074.5029 -Volume = 10564.8194 -SHAKE stats (type/ave/delta) on step 370000 - 3 0.999966 1.17792e-05 - 4 109.47 0.000898681 ----------------- Step 370000 ----- CPU = 989.6845 (sec) ---------------- -TotEng = -3414.9837 KinEng = 628.1994 Temp = 289.4889 -PotEng = -4043.1831 E_bond = 4.4487 E_angle = 3.6395 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.6887 -E_coul = 14713.7129 E_long = -19508.6728 Press = -480.1242 -Volume = 10537.2407 -SHAKE stats (type/ave/delta) on step 371000 - 3 0.999993 1.00289e-05 - 4 109.47 0.000685718 ----------------- Step 371000 ----- CPU = 992.2258 (sec) ---------------- -TotEng = -3357.9813 KinEng = 654.6812 Temp = 301.6923 -PotEng = -4012.6625 E_bond = 3.3392 E_angle = 1.2269 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.1871 -E_coul = 14783.0784 E_long = -19510.4940 Press = -1240.2182 -Volume = 11330.7359 -SHAKE stats (type/ave/delta) on step 372000 - 3 1.00008 1.17853e-05 - 4 109.47 0.00103931 ----------------- Step 372000 ----- CPU = 994.8018 (sec) ---------------- -TotEng = -3360.9326 KinEng = 634.2238 Temp = 292.2650 -PotEng = -3995.1564 E_bond = 3.5787 E_angle = 4.7088 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.5912 -E_coul = 14744.2353 E_long = -19509.2705 Press = -529.1350 -Volume = 11099.7512 -SHAKE stats (type/ave/delta) on step 373000 - 3 1.00014 6.36829e-06 - 4 109.47 0.000502619 ----------------- Step 373000 ----- CPU = 997.2988 (sec) ---------------- -TotEng = -3345.2637 KinEng = 647.1036 Temp = 298.2003 -PotEng = -3992.3673 E_bond = 3.5091 E_angle = 5.5843 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8434 -E_coul = 14771.7476 E_long = -19509.0517 Press = -425.4809 -Volume = 11174.3774 -SHAKE stats (type/ave/delta) on step 374000 - 3 1.00004 3.97349e-06 - 4 109.47 0.000377166 ----------------- Step 374000 ----- CPU = 999.8054 (sec) ---------------- -TotEng = -3364.4575 KinEng = 660.0652 Temp = 304.1734 -PotEng = -4024.5227 E_bond = 4.1576 E_angle = 7.4878 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.9310 -E_coul = 14671.0020 E_long = -19507.1010 Press = 163.9894 -Volume = 11038.0775 -SHAKE stats (type/ave/delta) on step 375000 - 3 1.00006 1.01315e-05 - 4 109.47 0.000974761 ----------------- Step 375000 ----- CPU = 1002.3190 (sec) ---------------- -TotEng = -3455.4955 KinEng = 640.2772 Temp = 295.0546 -PotEng = -4095.7727 E_bond = 5.2670 E_angle = 3.8243 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.0565 -E_coul = 14591.2195 E_long = -19506.1400 Press = 248.9245 -Volume = 10967.8385 -SHAKE stats (type/ave/delta) on step 376000 - 3 1.00009 1.17528e-05 - 4 109.47 0.00093228 ----------------- Step 376000 ----- CPU = 1005.1520 (sec) ---------------- -TotEng = -3358.7714 KinEng = 645.0706 Temp = 297.2635 -PotEng = -4003.8420 E_bond = 2.6458 E_angle = 3.0180 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.9289 -E_coul = 14677.2511 E_long = -19508.6857 Press = 1122.4904 -Volume = 10847.2536 -SHAKE stats (type/ave/delta) on step 377000 - 3 1.00005 4.63164e-06 - 4 109.47 0.000401045 ----------------- Step 377000 ----- CPU = 1007.7199 (sec) ---------------- -TotEng = -3439.2264 KinEng = 609.8747 Temp = 281.0444 -PotEng = -4049.1011 E_bond = 2.6083 E_angle = 3.7870 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.0481 -E_coul = 14652.5336 E_long = -19508.0782 Press = 689.9890 -Volume = 10809.9974 -SHAKE stats (type/ave/delta) on step 378000 - 3 1.00002 1.31771e-05 - 4 109.47 0.0011699 ----------------- Step 378000 ----- CPU = 1010.4010 (sec) ---------------- -TotEng = -3380.0145 KinEng = 636.0353 Temp = 293.0998 -PotEng = -4016.0498 E_bond = 1.2582 E_angle = 2.8706 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.5608 -E_coul = 14752.4082 E_long = -19507.1476 Press = -60.7689 -Volume = 10708.0222 -SHAKE stats (type/ave/delta) on step 379000 - 3 1.00017 6.31047e-06 - 4 109.47 0.000472393 ----------------- Step 379000 ----- CPU = 1013.0116 (sec) ---------------- -TotEng = -3333.2630 KinEng = 657.8296 Temp = 303.1431 -PotEng = -3991.0926 E_bond = 3.1542 E_angle = 1.9467 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.0057 -E_coul = 14738.9579 E_long = -19503.1571 Press = 201.7408 -Volume = 10905.6406 -SHAKE stats (type/ave/delta) on step 380000 - 3 0.999903 7.30182e-06 - 4 109.47 0.000702541 ----------------- Step 380000 ----- CPU = 1015.6922 (sec) ---------------- -TotEng = -3361.6999 KinEng = 647.5361 Temp = 298.3996 -PotEng = -4009.2360 E_bond = 4.7387 E_angle = 1.3069 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.1686 -E_coul = 14796.0698 E_long = -19508.5200 Press = -1337.3107 -Volume = 11139.6134 -SHAKE stats (type/ave/delta) on step 381000 - 3 0.999967 1.25125e-05 - 4 109.47 0.00135691 ----------------- Step 381000 ----- CPU = 1018.3164 (sec) ---------------- -TotEng = -3362.3125 KinEng = 667.0924 Temp = 307.4116 -PotEng = -4029.4049 E_bond = 5.2891 E_angle = 1.4520 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8856 -E_coul = 14718.1251 E_long = -19507.1567 Press = -772.0708 -Volume = 10932.8537 -SHAKE stats (type/ave/delta) on step 382000 - 3 1.0001 4.81942e-06 - 4 109.47 0.000434641 ----------------- Step 382000 ----- CPU = 1020.9307 (sec) ---------------- -TotEng = -3343.9463 KinEng = 653.2256 Temp = 301.0215 -PotEng = -3997.1720 E_bond = 3.5735 E_angle = 1.9766 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.4433 -E_coul = 14803.9295 E_long = -19507.0948 Press = -977.4704 -Volume = 11076.6339 -SHAKE stats (type/ave/delta) on step 383000 - 3 0.999973 1.26343e-05 - 4 109.47 0.00100049 ----------------- Step 383000 ----- CPU = 1023.4857 (sec) ---------------- -TotEng = -3401.0555 KinEng = 649.0942 Temp = 299.1176 -PotEng = -4050.1496 E_bond = 2.4781 E_angle = 2.0438 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9791 -E_coul = 14700.5937 E_long = -19508.2443 Press = -787.3724 -Volume = 10897.6111 -SHAKE stats (type/ave/delta) on step 384000 - 3 0.999884 9.33708e-06 - 4 109.47 0.000905019 ----------------- Step 384000 ----- CPU = 1026.0819 (sec) ---------------- -TotEng = -3367.5337 KinEng = 623.9762 Temp = 287.5427 -PotEng = -3991.5099 E_bond = 3.0930 E_angle = 1.8104 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3514 -E_coul = 14784.3886 E_long = -19508.1532 Press = -309.9238 -Volume = 10841.5665 -SHAKE stats (type/ave/delta) on step 385000 - 3 0.999985 5.34481e-06 - 4 109.47 0.000385764 ----------------- Step 385000 ----- CPU = 1028.7090 (sec) ---------------- -TotEng = -3382.7569 KinEng = 632.5447 Temp = 291.4913 -PotEng = -4015.3016 E_bond = 3.3666 E_angle = 2.2313 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6150 -E_coul = 14756.8446 E_long = -19508.3591 Press = -617.9845 -Volume = 10929.9237 -SHAKE stats (type/ave/delta) on step 386000 - 3 1 4.31006e-06 - 4 109.47 0.000450918 ----------------- Step 386000 ----- CPU = 1031.3475 (sec) ---------------- -TotEng = -3375.2104 KinEng = 659.1604 Temp = 303.7564 -PotEng = -4034.3708 E_bond = 4.4082 E_angle = 1.2412 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 812.2614 -E_coul = 14656.7092 E_long = -19508.9909 Press = 614.9655 -Volume = 10813.0809 -SHAKE stats (type/ave/delta) on step 387000 - 3 1.00007 6.14458e-06 - 4 109.47 0.000464096 ----------------- Step 387000 ----- CPU = 1033.9289 (sec) ---------------- -TotEng = -3326.5643 KinEng = 633.3392 Temp = 291.8574 -PotEng = -3959.9035 E_bond = 6.9553 E_angle = 0.9768 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6823 -E_coul = 14824.3252 E_long = -19504.8430 Press = -314.1265 -Volume = 11015.5509 -SHAKE stats (type/ave/delta) on step 388000 - 3 0.999891 3.94502e-06 - 4 109.47 0.000382851 ----------------- Step 388000 ----- CPU = 1036.5430 (sec) ---------------- -TotEng = -3396.9629 KinEng = 652.3130 Temp = 300.6009 -PotEng = -4049.2759 E_bond = 6.0578 E_angle = 1.1247 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.3138 -E_coul = 14680.7096 E_long = -19508.4818 Press = -313.2431 -Volume = 10765.3978 -SHAKE stats (type/ave/delta) on step 389000 - 3 0.999926 6.66045e-06 - 4 109.47 0.00070632 ----------------- Step 389000 ----- CPU = 1039.2137 (sec) ---------------- -TotEng = -3425.8449 KinEng = 625.1065 Temp = 288.0635 -PotEng = -4050.9513 E_bond = 2.8047 E_angle = 2.7248 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.7394 -E_coul = 14700.0467 E_long = -19509.2670 Press = -398.0311 -Volume = 10969.2412 -SHAKE stats (type/ave/delta) on step 390000 - 3 1 6.57124e-06 - 4 109.47 0.000604862 ----------------- Step 390000 ----- CPU = 1041.8695 (sec) ---------------- -TotEng = -3351.5306 KinEng = 638.3264 Temp = 294.1556 -PotEng = -3989.8570 E_bond = 2.8779 E_angle = 1.0679 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.4076 -E_coul = 14793.2575 E_long = -19509.4679 Press = -499.4264 -Volume = 10799.7298 -SHAKE stats (type/ave/delta) on step 391000 - 3 1.00007 7.52044e-06 - 4 109.47 0.000632495 ----------------- Step 391000 ----- CPU = 1044.5508 (sec) ---------------- -TotEng = -3376.6203 KinEng = 643.9184 Temp = 296.7325 -PotEng = -4020.5387 E_bond = 2.4830 E_angle = 3.4217 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6150 -E_coul = 14749.9137 E_long = -19507.9720 Press = -241.6558 -Volume = 10607.3683 -SHAKE stats (type/ave/delta) on step 392000 - 3 0.999915 7.34516e-06 - 4 109.47 0.000670823 ----------------- Step 392000 ----- CPU = 1047.1078 (sec) ---------------- -TotEng = -3380.2955 KinEng = 641.7634 Temp = 295.7395 -PotEng = -4022.0589 E_bond = 2.3746 E_angle = 4.2499 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.2563 -E_coul = 14737.2064 E_long = -19506.1461 Press = -344.2895 -Volume = 10850.7305 -SHAKE stats (type/ave/delta) on step 393000 - 3 0.999995 7.3805e-06 - 4 109.47 0.000546537 ----------------- Step 393000 ----- CPU = 1049.7068 (sec) ---------------- -TotEng = -3352.1645 KinEng = 662.9922 Temp = 305.5222 -PotEng = -4015.1566 E_bond = 4.3748 E_angle = 4.2316 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.3791 -E_coul = 14757.1007 E_long = -19509.2429 Press = -1130.3265 -Volume = 10961.2253 -SHAKE stats (type/ave/delta) on step 394000 - 3 1.00003 6.04508e-06 - 4 109.47 0.000743296 ----------------- Step 394000 ----- CPU = 1052.2435 (sec) ---------------- -TotEng = -3362.7405 KinEng = 657.0347 Temp = 302.7768 -PotEng = -4019.7753 E_bond = 4.5507 E_angle = 2.4826 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 826.2504 -E_coul = 14655.0570 E_long = -19508.1159 Press = 1953.6362 -Volume = 10784.2703 -SHAKE stats (type/ave/delta) on step 395000 - 3 1.0001 1.29545e-05 - 4 109.47 0.000920769 ----------------- Step 395000 ----- CPU = 1054.8426 (sec) ---------------- -TotEng = -3379.9440 KinEng = 629.3073 Temp = 289.9994 -PotEng = -4009.2513 E_bond = 5.6514 E_angle = 2.7459 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.3767 -E_coul = 14698.8740 E_long = -19509.8993 Press = 387.3561 -Volume = 10778.9379 -SHAKE stats (type/ave/delta) on step 396000 - 3 1.00014 1.31186e-05 - 4 109.47 0.00112652 ----------------- Step 396000 ----- CPU = 1057.3951 (sec) ---------------- -TotEng = -3370.5216 KinEng = 648.8490 Temp = 299.0047 -PotEng = -4019.3706 E_bond = 5.1076 E_angle = 1.2824 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.2790 -E_coul = 14706.4839 E_long = -19507.5235 Press = 557.7900 -Volume = 10907.3251 -SHAKE stats (type/ave/delta) on step 397000 - 3 0.999979 3.67711e-06 - 4 109.47 0.000372629 ----------------- Step 397000 ----- CPU = 1059.9597 (sec) ---------------- -TotEng = -3368.0187 KinEng = 642.4440 Temp = 296.0531 -PotEng = -4010.4627 E_bond = 3.9338 E_angle = 2.9538 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8549 -E_coul = 14742.9600 E_long = -19509.1653 Press = -919.9880 -Volume = 11152.4226 -SHAKE stats (type/ave/delta) on step 398000 - 3 1.00005 8.94976e-06 - 4 109.47 0.000813966 ----------------- Step 398000 ----- CPU = 1062.5070 (sec) ---------------- -TotEng = -3395.1645 KinEng = 656.8097 Temp = 302.6731 -PotEng = -4051.9742 E_bond = 3.9114 E_angle = 2.6179 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7432 -E_coul = 14695.8041 E_long = -19512.0509 Press = -420.7161 -Volume = 10998.1658 -SHAKE stats (type/ave/delta) on step 399000 - 3 0.999907 4.23691e-06 - 4 109.47 0.000384345 ----------------- Step 399000 ----- CPU = 1065.1058 (sec) ---------------- -TotEng = -3369.4821 KinEng = 650.9081 Temp = 299.9535 -PotEng = -4020.3901 E_bond = 0.8877 E_angle = 3.0997 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.6137 -E_coul = 14706.5607 E_long = -19509.5519 Press = 274.7643 -Volume = 10866.8627 -SHAKE stats (type/ave/delta) on step 400000 - 3 0.999916 6.39943e-06 - 4 109.47 0.000661806 ----------------- Step 400000 ----- CPU = 1067.6995 (sec) ---------------- -TotEng = -3403.7843 KinEng = 646.1081 Temp = 297.7416 -PotEng = -4049.8924 E_bond = 2.0387 E_angle = 2.6060 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 835.7884 -E_coul = 14617.2510 E_long = -19507.5767 Press = 1035.4016 -Volume = 10826.4961 -SHAKE stats (type/ave/delta) on step 401000 - 3 0.999996 4.00417e-06 - 4 109.47 0.000387707 ----------------- Step 401000 ----- CPU = 1070.5609 (sec) ---------------- -TotEng = -3323.4917 KinEng = 656.8506 Temp = 302.6920 -PotEng = -3980.3424 E_bond = 3.7437 E_angle = 2.2803 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.3544 -E_coul = 14781.9371 E_long = -19507.6579 Press = 482.6033 -Volume = 10730.8481 -SHAKE stats (type/ave/delta) on step 402000 - 3 1.00014 1.03935e-05 - 4 109.47 0.00081088 ----------------- Step 402000 ----- CPU = 1073.3578 (sec) ---------------- -TotEng = -3418.7614 KinEng = 615.8915 Temp = 283.8171 -PotEng = -4034.6529 E_bond = 5.6155 E_angle = 1.2860 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0741 -E_coul = 14724.5393 E_long = -19511.1678 Press = -732.6821 -Volume = 10705.3368 -SHAKE stats (type/ave/delta) on step 403000 - 3 0.999986 4.28106e-06 - 4 109.47 0.000383002 ----------------- Step 403000 ----- CPU = 1076.0713 (sec) ---------------- -TotEng = -3345.6000 KinEng = 673.3722 Temp = 310.3055 -PotEng = -4018.9722 E_bond = 5.2804 E_angle = 2.4108 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.7218 -E_coul = 14785.6657 E_long = -19509.0509 Press = -838.2862 -Volume = 10868.6407 -SHAKE stats (type/ave/delta) on step 404000 - 3 0.999815 8.05549e-06 - 4 109.47 0.000608589 ----------------- Step 404000 ----- CPU = 1078.7750 (sec) ---------------- -TotEng = -3339.8238 KinEng = 633.4131 Temp = 291.8914 -PotEng = -3973.2368 E_bond = 3.6209 E_angle = 2.3842 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.6844 -E_coul = 14778.9903 E_long = -19505.9167 Press = 76.1066 -Volume = 10850.7571 -SHAKE stats (type/ave/delta) on step 405000 - 3 0.999959 1.41893e-05 - 4 109.47 0.000768116 ----------------- Step 405000 ----- CPU = 1081.4676 (sec) ---------------- -TotEng = -3406.9430 KinEng = 634.2492 Temp = 292.2767 -PotEng = -4041.1921 E_bond = 0.6944 E_angle = 2.8051 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.1982 -E_coul = 14715.7598 E_long = -19510.6498 Press = 164.2513 -Volume = 10741.8933 -SHAKE stats (type/ave/delta) on step 406000 - 3 0.999897 5.5785e-06 - 4 109.47 0.000519241 ----------------- Step 406000 ----- CPU = 1084.1737 (sec) ---------------- -TotEng = -3373.0377 KinEng = 625.6883 Temp = 288.3317 -PotEng = -3998.7260 E_bond = 1.8429 E_angle = 2.2547 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.5103 -E_coul = 14768.2323 E_long = -19505.5661 Press = -31.8832 -Volume = 10809.9889 -SHAKE stats (type/ave/delta) on step 407000 - 3 1.00002 7.39445e-06 - 4 109.47 0.000503582 ----------------- Step 407000 ----- CPU = 1086.8821 (sec) ---------------- -TotEng = -3336.8446 KinEng = 636.6240 Temp = 293.3711 -PotEng = -3973.4686 E_bond = 3.6282 E_angle = 4.7649 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6134 -E_coul = 14799.6537 E_long = -19508.1288 Press = -273.0151 -Volume = 10692.9729 -SHAKE stats (type/ave/delta) on step 408000 - 3 1 7.27384e-06 - 4 109.47 0.000688476 ----------------- Step 408000 ----- CPU = 1089.5819 (sec) ---------------- -TotEng = -3365.0627 KinEng = 670.6307 Temp = 309.0422 -PotEng = -4035.6935 E_bond = 4.0841 E_angle = 1.9285 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.0976 -E_coul = 14691.3702 E_long = -19509.1739 Press = 618.5008 -Volume = 10810.9055 -SHAKE stats (type/ave/delta) on step 409000 - 3 1 6.8876e-06 - 4 109.47 0.000542028 ----------------- Step 409000 ----- CPU = 1092.2631 (sec) ---------------- -TotEng = -3343.7052 KinEng = 658.6229 Temp = 303.5087 -PotEng = -4002.3281 E_bond = 6.0626 E_angle = 1.5664 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.6062 -E_coul = 14728.9698 E_long = -19503.5330 Press = -288.9445 -Volume = 10922.3598 -SHAKE stats (type/ave/delta) on step 410000 - 3 0.999966 1.23047e-05 - 4 109.47 0.0007886 ----------------- Step 410000 ----- CPU = 1094.9528 (sec) ---------------- -TotEng = -3336.6004 KinEng = 653.8788 Temp = 301.3225 -PotEng = -3990.4792 E_bond = 5.9459 E_angle = 3.3808 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.3828 -E_coul = 14778.6122 E_long = -19508.8010 Press = 150.5387 -Volume = 10964.3636 -SHAKE stats (type/ave/delta) on step 411000 - 3 1.00006 6.01595e-06 - 4 109.47 0.000590077 ----------------- Step 411000 ----- CPU = 1097.5851 (sec) ---------------- -TotEng = -3371.1007 KinEng = 627.7105 Temp = 289.2635 -PotEng = -3998.8112 E_bond = 4.8880 E_angle = 1.7014 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4590 -E_coul = 14774.2421 E_long = -19506.1017 Press = -683.1218 -Volume = 11010.6491 -SHAKE stats (type/ave/delta) on step 412000 - 3 0.999979 6.07867e-06 - 4 109.47 0.000622495 ----------------- Step 412000 ----- CPU = 1100.2369 (sec) ---------------- -TotEng = -3381.1622 KinEng = 653.1042 Temp = 300.9656 -PotEng = -4034.2664 E_bond = 1.6373 E_angle = 2.8325 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 831.8333 -E_coul = 14635.8730 E_long = -19506.4426 Press = 1737.6069 -Volume = 10601.5614 -SHAKE stats (type/ave/delta) on step 413000 - 3 1.00004 8.45959e-06 - 4 109.47 0.000644317 ----------------- Step 413000 ----- CPU = 1102.9043 (sec) ---------------- -TotEng = -3360.5808 KinEng = 649.8808 Temp = 299.4801 -PotEng = -4010.4616 E_bond = 2.7699 E_angle = 2.6136 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.4187 -E_coul = 14704.3750 E_long = -19508.6388 Press = 691.8739 -Volume = 10892.8597 -SHAKE stats (type/ave/delta) on step 414000 - 3 0.999925 3.63449e-06 - 4 109.47 0.000365408 ----------------- Step 414000 ----- CPU = 1105.6294 (sec) ---------------- -TotEng = -3405.0232 KinEng = 660.3709 Temp = 304.3142 -PotEng = -4065.3940 E_bond = 3.9291 E_angle = 1.9667 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.2458 -E_coul = 14647.7864 E_long = -19510.3220 Press = 389.0091 -Volume = 10609.2427 -SHAKE stats (type/ave/delta) on step 415000 - 3 0.999941 7.63417e-06 - 4 109.47 0.000554232 ----------------- Step 415000 ----- CPU = 1108.2808 (sec) ---------------- -TotEng = -3396.7069 KinEng = 668.1112 Temp = 307.8811 -PotEng = -4064.8181 E_bond = 7.2183 E_angle = 2.0072 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 841.9553 -E_coul = 14593.8319 E_long = -19509.8309 Press = 1824.0080 -Volume = 10835.8399 -SHAKE stats (type/ave/delta) on step 416000 - 3 0.999976 4.50876e-06 - 4 109.47 0.000469739 ----------------- Step 416000 ----- CPU = 1110.8928 (sec) ---------------- -TotEng = -3448.8706 KinEng = 642.1725 Temp = 295.9280 -PotEng = -4091.0430 E_bond = 5.0939 E_angle = 2.8546 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.0407 -E_coul = 14618.6046 E_long = -19510.6368 Press = -264.9218 -Volume = 10744.8983 -SHAKE stats (type/ave/delta) on step 417000 - 3 0.999975 1.24412e-05 - 4 109.47 0.00138588 ----------------- Step 417000 ----- CPU = 1113.5775 (sec) ---------------- -TotEng = -3314.7450 KinEng = 668.2606 Temp = 307.9500 -PotEng = -3983.0056 E_bond = 6.9100 E_angle = 3.1823 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8534 -E_coul = 14781.1434 E_long = -19510.0945 Press = 200.1881 -Volume = 10656.5984 -SHAKE stats (type/ave/delta) on step 418000 - 3 1.00004 6.27036e-06 - 4 109.47 0.000546045 ----------------- Step 418000 ----- CPU = 1116.2571 (sec) ---------------- -TotEng = -3377.2734 KinEng = 641.8714 Temp = 295.7892 -PotEng = -4019.1448 E_bond = 3.3227 E_angle = 2.9103 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4650 -E_coul = 14717.4999 E_long = -19508.3426 Press = -157.0478 -Volume = 10765.5728 -SHAKE stats (type/ave/delta) on step 419000 - 3 0.999895 7.09675e-06 - 4 109.47 0.000565591 ----------------- Step 419000 ----- CPU = 1118.9649 (sec) ---------------- -TotEng = -3339.4686 KinEng = 639.3233 Temp = 294.6150 -PotEng = -3978.7919 E_bond = 0.6614 E_angle = 2.8328 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.0712 -E_coul = 14795.7064 E_long = -19509.0637 Press = -588.7726 -Volume = 11117.6912 -SHAKE stats (type/ave/delta) on step 420000 - 3 1.00013 6.71606e-06 - 4 109.47 0.000548913 ----------------- Step 420000 ----- CPU = 1121.5850 (sec) ---------------- -TotEng = -3422.0448 KinEng = 625.8521 Temp = 288.4071 -PotEng = -4047.8968 E_bond = 2.3273 E_angle = 3.8454 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 812.9892 -E_coul = 14641.7614 E_long = -19508.8202 Press = 931.4746 -Volume = 10694.9781 -SHAKE stats (type/ave/delta) on step 421000 - 3 0.999881 1.09938e-05 - 4 109.47 0.000972478 ----------------- Step 421000 ----- CPU = 1124.2552 (sec) ---------------- -TotEng = -3380.8967 KinEng = 623.0787 Temp = 287.1291 -PotEng = -4003.9754 E_bond = 4.7239 E_angle = 1.2051 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.8153 -E_coul = 14754.7562 E_long = -19510.4759 Press = -5.8255 -Volume = 10625.9884 -SHAKE stats (type/ave/delta) on step 422000 - 3 0.999992 9.45715e-06 - 4 109.47 0.000615868 ----------------- Step 422000 ----- CPU = 1126.9010 (sec) ---------------- -TotEng = -3386.9283 KinEng = 665.8355 Temp = 306.8324 -PotEng = -4052.7638 E_bond = 4.2914 E_angle = 2.1244 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.3724 -E_coul = 14667.8033 E_long = -19510.3553 Press = 353.4592 -Volume = 11005.7396 -SHAKE stats (type/ave/delta) on step 423000 - 3 0.999934 1.35505e-05 - 4 109.47 0.00144761 ----------------- Step 423000 ----- CPU = 1129.5232 (sec) ---------------- -TotEng = -3353.0504 KinEng = 674.7544 Temp = 310.9425 -PotEng = -4027.8049 E_bond = 4.3811 E_angle = 1.8145 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5339 -E_coul = 14750.1656 E_long = -19508.6999 Press = -1135.9414 -Volume = 10852.8783 -SHAKE stats (type/ave/delta) on step 424000 - 3 1.00006 8.24722e-06 - 4 109.47 0.000909023 ----------------- Step 424000 ----- CPU = 1132.1827 (sec) ---------------- -TotEng = -3276.7281 KinEng = 666.2254 Temp = 307.0121 -PotEng = -3942.9535 E_bond = 3.5978 E_angle = 2.7744 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 826.4777 -E_coul = 14731.4133 E_long = -19507.2167 Press = 2294.8147 -Volume = 10808.3368 -SHAKE stats (type/ave/delta) on step 425000 - 3 0.999871 7.47834e-06 - 4 109.47 0.000634826 ----------------- Step 425000 ----- CPU = 1135.0247 (sec) ---------------- -TotEng = -3403.0387 KinEng = 655.2751 Temp = 301.9659 -PotEng = -4058.3138 E_bond = 5.0274 E_angle = 6.4340 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9622 -E_coul = 14668.1198 E_long = -19509.8572 Press = -648.6759 -Volume = 10999.0266 -SHAKE stats (type/ave/delta) on step 426000 - 3 1.00005 6.50418e-06 - 4 109.47 0.000694269 ----------------- Step 426000 ----- CPU = 1137.5948 (sec) ---------------- -TotEng = -3376.8880 KinEng = 621.1692 Temp = 286.2492 -PotEng = -3998.0572 E_bond = 2.2200 E_angle = 9.3266 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4963 -E_coul = 14717.7776 E_long = -19509.8777 Press = 297.2749 -Volume = 11050.1021 -SHAKE stats (type/ave/delta) on step 427000 - 3 0.999975 4.65072e-06 - 4 109.47 0.000482406 ----------------- Step 427000 ----- CPU = 1140.1567 (sec) ---------------- -TotEng = -3345.2241 KinEng = 645.5076 Temp = 297.4649 -PotEng = -3990.7317 E_bond = 3.4049 E_angle = 7.0551 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.2481 -E_coul = 14814.5402 E_long = -19507.9800 Press = -1560.3431 -Volume = 10884.7233 -SHAKE stats (type/ave/delta) on step 428000 - 3 0.999905 9.37712e-06 - 4 109.47 0.000779401 ----------------- Step 428000 ----- CPU = 1142.7467 (sec) ---------------- -TotEng = -3411.2455 KinEng = 617.7244 Temp = 284.6617 -PotEng = -4028.9699 E_bond = 2.4731 E_angle = 5.6243 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.3966 -E_coul = 14660.0621 E_long = -19505.5260 Press = 1037.9296 -Volume = 10769.6168 -SHAKE stats (type/ave/delta) on step 429000 - 3 1.00002 4.35493e-06 - 4 109.47 0.000492998 ----------------- Step 429000 ----- CPU = 1145.3514 (sec) ---------------- -TotEng = -3410.5573 KinEng = 625.7488 Temp = 288.3595 -PotEng = -4036.3060 E_bond = 1.9100 E_angle = 3.3097 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.5838 -E_coul = 14681.4103 E_long = -19509.5198 Press = 233.1315 -Volume = 10787.0948 -SHAKE stats (type/ave/delta) on step 430000 - 3 1.00002 5.03175e-06 - 4 109.47 0.000735329 ----------------- Step 430000 ----- CPU = 1147.9505 (sec) ---------------- -TotEng = -3326.9481 KinEng = 633.2706 Temp = 291.8258 -PotEng = -3960.2187 E_bond = 3.8705 E_angle = 2.2422 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.3334 -E_coul = 14784.0250 E_long = -19507.6898 Press = 453.2099 -Volume = 10973.3286 -SHAKE stats (type/ave/delta) on step 431000 - 3 0.999912 7.73011e-06 - 4 109.47 0.00105067 ----------------- Step 431000 ----- CPU = 1150.5396 (sec) ---------------- -TotEng = -3393.9911 KinEng = 632.9199 Temp = 291.6642 -PotEng = -4026.9110 E_bond = 2.3906 E_angle = 3.9520 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7485 -E_coul = 14748.7865 E_long = -19509.7885 Press = -720.0966 -Volume = 10832.5341 -SHAKE stats (type/ave/delta) on step 432000 - 3 1.00002 4.75915e-06 - 4 109.47 0.000383625 ----------------- Step 432000 ----- CPU = 1153.1347 (sec) ---------------- -TotEng = -3357.2768 KinEng = 671.2754 Temp = 309.3393 -PotEng = -4028.5522 E_bond = 2.7818 E_angle = 2.7326 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5011 -E_coul = 14723.4929 E_long = -19510.0605 Press = -664.7615 -Volume = 10913.8428 -SHAKE stats (type/ave/delta) on step 433000 - 3 0.99998 3.96332e-06 - 4 109.47 0.000388129 ----------------- Step 433000 ----- CPU = 1155.7510 (sec) ---------------- -TotEng = -3391.0599 KinEng = 656.6844 Temp = 302.6154 -PotEng = -4047.7442 E_bond = 3.9311 E_angle = 0.8466 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.0696 -E_coul = 14722.7374 E_long = -19509.3289 Press = -316.7703 -Volume = 10788.2239 -SHAKE stats (type/ave/delta) on step 434000 - 3 0.999884 7.52891e-06 - 4 109.47 0.00078857 ----------------- Step 434000 ----- CPU = 1158.4304 (sec) ---------------- -TotEng = -3420.4993 KinEng = 628.6819 Temp = 289.7112 -PotEng = -4049.1812 E_bond = 4.0088 E_angle = 1.8901 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.6287 -E_coul = 14644.6767 E_long = -19506.3854 Press = 513.7593 -Volume = 10717.0801 -SHAKE stats (type/ave/delta) on step 435000 - 3 0.999991 4.37531e-06 - 4 109.47 0.000407868 ----------------- Step 435000 ----- CPU = 1161.0720 (sec) ---------------- -TotEng = -3343.4409 KinEng = 659.2367 Temp = 303.7915 -PotEng = -4002.6775 E_bond = 3.8343 E_angle = 3.9217 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.2942 -E_coul = 14755.8351 E_long = -19507.5628 Press = 135.6822 -Volume = 10800.4641 -SHAKE stats (type/ave/delta) on step 436000 - 3 0.99998 7.41677e-06 - 4 109.47 0.000648575 ----------------- Step 436000 ----- CPU = 1163.7885 (sec) ---------------- -TotEng = -3393.3334 KinEng = 649.5534 Temp = 299.3293 -PotEng = -4042.8868 E_bond = 1.5864 E_angle = 2.8451 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3725 -E_coul = 14706.0554 E_long = -19506.7462 Press = -595.2038 -Volume = 10909.6782 -SHAKE stats (type/ave/delta) on step 437000 - 3 1.0001 6.21804e-06 - 4 109.47 0.000628335 ----------------- Step 437000 ----- CPU = 1166.4920 (sec) ---------------- -TotEng = -3368.4407 KinEng = 662.9503 Temp = 305.5029 -PotEng = -4031.3910 E_bond = 1.7753 E_angle = 2.7252 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.1198 -E_coul = 14675.0353 E_long = -19510.0466 Press = 671.0490 -Volume = 10902.9476 -SHAKE stats (type/ave/delta) on step 438000 - 3 0.999954 6.23169e-06 - 4 109.47 0.000521608 ----------------- Step 438000 ----- CPU = 1169.1024 (sec) ---------------- -TotEng = -3422.3093 KinEng = 644.5662 Temp = 297.0310 -PotEng = -4066.8755 E_bond = 2.5869 E_angle = 4.2255 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4869 -E_coul = 14653.4665 E_long = -19508.6413 Press = 48.4313 -Volume = 10833.8235 -SHAKE stats (type/ave/delta) on step 439000 - 3 0.999974 7.71028e-06 - 4 109.47 0.000661128 ----------------- Step 439000 ----- CPU = 1171.6675 (sec) ---------------- -TotEng = -3363.5028 KinEng = 682.7579 Temp = 314.6306 -PotEng = -4046.2606 E_bond = 2.9017 E_angle = 3.4205 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.0175 -E_coul = 14673.3065 E_long = -19507.9068 Press = 574.8279 -Volume = 10609.1844 -SHAKE stats (type/ave/delta) on step 440000 - 3 1.00013 9.14324e-06 - 4 109.47 0.000833595 ----------------- Step 440000 ----- CPU = 1174.2447 (sec) ---------------- -TotEng = -3359.4125 KinEng = 639.6679 Temp = 294.7738 -PotEng = -3999.0804 E_bond = 5.1533 E_angle = 2.8249 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.4968 -E_coul = 14762.1431 E_long = -19508.6985 Press = 167.1605 -Volume = 10795.4944 -SHAKE stats (type/ave/delta) on step 441000 - 3 0.999997 8.82879e-06 - 4 109.47 0.000851426 ----------------- Step 441000 ----- CPU = 1176.8221 (sec) ---------------- -TotEng = -3360.9946 KinEng = 659.8642 Temp = 304.0807 -PotEng = -4020.8588 E_bond = 6.0992 E_angle = 3.3879 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.1537 -E_coul = 14731.3368 E_long = -19508.8365 Press = -394.0623 -Volume = 10670.9398 -SHAKE stats (type/ave/delta) on step 442000 - 3 0.999989 5.52057e-06 - 4 109.47 0.000655603 ----------------- Step 442000 ----- CPU = 1179.4388 (sec) ---------------- -TotEng = -3434.1852 KinEng = 574.3932 Temp = 264.6937 -PotEng = -4008.5783 E_bond = 2.6734 E_angle = 1.7864 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.5327 -E_coul = 14727.2447 E_long = -19506.8156 Press = 99.6604 -Volume = 10929.7644 -SHAKE stats (type/ave/delta) on step 443000 - 3 0.999973 1.07161e-05 - 4 109.47 0.00108951 ----------------- Step 443000 ----- CPU = 1182.0084 (sec) ---------------- -TotEng = -3368.1072 KinEng = 668.3591 Temp = 307.9954 -PotEng = -4036.4663 E_bond = 6.0838 E_angle = 2.5715 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.5207 -E_coul = 14692.1222 E_long = -19508.7645 Press = -175.2031 -Volume = 10687.0499 -SHAKE stats (type/ave/delta) on step 444000 - 3 1.00008 4.09538e-06 - 4 109.47 0.000366983 ----------------- Step 444000 ----- CPU = 1184.6179 (sec) ---------------- -TotEng = -3338.0767 KinEng = 678.4376 Temp = 312.6398 -PotEng = -4016.5143 E_bond = 1.1873 E_angle = 7.3208 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.7713 -E_coul = 14741.9635 E_long = -19508.7572 Press = 236.6935 -Volume = 10669.3919 -SHAKE stats (type/ave/delta) on step 445000 - 3 1.00007 6.04921e-06 - 4 109.47 0.000520803 ----------------- Step 445000 ----- CPU = 1187.1998 (sec) ---------------- -TotEng = -3394.8578 KinEng = 662.7321 Temp = 305.4023 -PotEng = -4057.5899 E_bond = 3.3680 E_angle = 3.5416 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 848.3641 -E_coul = 14595.2394 E_long = -19508.1030 Press = 2394.4325 -Volume = 10483.2852 -SHAKE stats (type/ave/delta) on step 446000 - 3 0.999964 6.17516e-06 - 4 109.47 0.000544415 ----------------- Step 446000 ----- CPU = 1189.7801 (sec) ---------------- -TotEng = -3312.3317 KinEng = 660.8393 Temp = 304.5301 -PotEng = -3973.1710 E_bond = 4.8378 E_angle = 2.9546 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.4027 -E_coul = 14761.8853 E_long = -19509.2514 Press = 597.8576 -Volume = 10713.6115 -SHAKE stats (type/ave/delta) on step 447000 - 3 0.999965 1.22112e-05 - 4 109.47 0.00104691 ----------------- Step 447000 ----- CPU = 1192.3935 (sec) ---------------- -TotEng = -3388.5035 KinEng = 640.6576 Temp = 295.2299 -PotEng = -4029.1611 E_bond = 3.1321 E_angle = 3.2907 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4924 -E_coul = 14719.2733 E_long = -19507.3496 Press = 171.2672 -Volume = 10733.9369 -SHAKE stats (type/ave/delta) on step 448000 - 3 0.999953 3.80922e-06 - 4 109.47 0.0003722 ----------------- Step 448000 ----- CPU = 1195.1411 (sec) ---------------- -TotEng = -3304.5898 KinEng = 677.7807 Temp = 312.3371 -PotEng = -3982.3705 E_bond = 3.5768 E_angle = 4.1741 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.4712 -E_coul = 14711.0846 E_long = -19509.6772 Press = 1202.5032 -Volume = 10769.6499 -SHAKE stats (type/ave/delta) on step 449000 - 3 1.00002 5.68394e-06 - 4 109.47 0.000666657 ----------------- Step 449000 ----- CPU = 1197.7149 (sec) ---------------- -TotEng = -3351.6552 KinEng = 682.8836 Temp = 314.6886 -PotEng = -4034.5388 E_bond = 2.6298 E_angle = 4.0702 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1448 -E_coul = 14707.0164 E_long = -19506.4000 Press = 42.1253 -Volume = 10790.5750 -SHAKE stats (type/ave/delta) on step 450000 - 3 0.999935 5.85216e-06 - 4 109.47 0.00051581 ----------------- Step 450000 ----- CPU = 1200.2714 (sec) ---------------- -TotEng = -3346.5761 KinEng = 635.1815 Temp = 292.7064 -PotEng = -3981.7576 E_bond = 1.5659 E_angle = 2.6394 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.8920 -E_coul = 14797.3445 E_long = -19509.1993 Press = -358.4368 -Volume = 10600.6248 -SHAKE stats (type/ave/delta) on step 451000 - 3 1.00008 8.06285e-06 - 4 109.47 0.000574584 ----------------- Step 451000 ----- CPU = 1202.9237 (sec) ---------------- -TotEng = -3371.7193 KinEng = 607.2258 Temp = 279.8237 -PotEng = -3978.9451 E_bond = 3.4787 E_angle = 1.6069 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.4071 -E_coul = 14842.7263 E_long = -19510.1641 Press = -1566.2612 -Volume = 11063.7919 -SHAKE stats (type/ave/delta) on step 452000 - 3 1.00001 7.45958e-06 - 4 109.47 0.000774978 ----------------- Step 452000 ----- CPU = 1205.4717 (sec) ---------------- -TotEng = -3373.3618 KinEng = 653.2521 Temp = 301.0337 -PotEng = -4026.6138 E_bond = 2.6001 E_angle = 1.9094 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.2191 -E_coul = 14699.1835 E_long = -19508.5259 Press = 721.4512 -Volume = 10738.3271 -SHAKE stats (type/ave/delta) on step 453000 - 3 0.999973 6.99775e-06 - 4 109.47 0.000629462 ----------------- Step 453000 ----- CPU = 1208.1160 (sec) ---------------- -TotEng = -3301.4791 KinEng = 654.2718 Temp = 301.5036 -PotEng = -3955.7509 E_bond = 3.1401 E_angle = 3.2467 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.0930 -E_coul = 14825.5877 E_long = -19506.8184 Press = -594.2126 -Volume = 10778.8821 -SHAKE stats (type/ave/delta) on step 454000 - 3 1.00014 1.67084e-05 - 4 109.47 0.00107924 ----------------- Step 454000 ----- CPU = 1210.7762 (sec) ---------------- -TotEng = -3408.5753 KinEng = 654.5625 Temp = 301.6376 -PotEng = -4063.1378 E_bond = 2.7562 E_angle = 5.3409 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.7150 -E_coul = 14617.7776 E_long = -19508.7275 Press = 1137.0277 -Volume = 10667.0502 -SHAKE stats (type/ave/delta) on step 455000 - 3 0.999936 4.26782e-06 - 4 109.47 0.000457221 ----------------- Step 455000 ----- CPU = 1213.3801 (sec) ---------------- -TotEng = -3293.0385 KinEng = 665.4206 Temp = 306.6412 -PotEng = -3958.4591 E_bond = 3.6129 E_angle = 3.6523 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.5341 -E_coul = 14739.1922 E_long = -19509.4507 Press = 1100.1776 -Volume = 10788.7151 -SHAKE stats (type/ave/delta) on step 456000 - 3 1.00001 4.98852e-06 - 4 109.47 0.00042391 ----------------- Step 456000 ----- CPU = 1215.9952 (sec) ---------------- -TotEng = -3316.1566 KinEng = 637.2344 Temp = 293.6524 -PotEng = -3953.3911 E_bond = 6.3166 E_angle = 4.3273 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3160 -E_coul = 14816.7815 E_long = -19508.1324 Press = -70.4402 -Volume = 10889.4414 -SHAKE stats (type/ave/delta) on step 457000 - 3 0.999923 3.86599e-06 - 4 109.47 0.00049948 ----------------- Step 457000 ----- CPU = 1218.6229 (sec) ---------------- -TotEng = -3405.5259 KinEng = 645.3856 Temp = 297.4086 -PotEng = -4050.9114 E_bond = 1.7684 E_angle = 3.2976 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.5936 -E_coul = 14667.8083 E_long = -19508.3794 Press = -130.1648 -Volume = 10961.9958 -SHAKE stats (type/ave/delta) on step 458000 - 3 0.999902 6.61602e-06 - 4 109.47 0.000549134 ----------------- Step 458000 ----- CPU = 1221.2070 (sec) ---------------- -TotEng = -3375.8525 KinEng = 665.2325 Temp = 306.5545 -PotEng = -4041.0849 E_bond = 2.4819 E_angle = 3.1688 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.5439 -E_coul = 14662.5460 E_long = -19508.8255 Press = 866.9168 -Volume = 10810.3128 -SHAKE stats (type/ave/delta) on step 459000 - 3 0.999898 3.47344e-06 - 4 109.47 0.000380802 ----------------- Step 459000 ----- CPU = 1223.9114 (sec) ---------------- -TotEng = -3323.0937 KinEng = 653.7227 Temp = 301.2506 -PotEng = -3976.8164 E_bond = 1.4090 E_angle = 3.1784 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.0594 -E_coul = 14792.4809 E_long = -19509.9440 Press = -232.2291 -Volume = 10956.6762 -SHAKE stats (type/ave/delta) on step 460000 - 3 1.00007 5.15635e-06 - 4 109.47 0.000526014 ----------------- Step 460000 ----- CPU = 1226.6403 (sec) ---------------- -TotEng = -3441.1445 KinEng = 637.2440 Temp = 293.6568 -PotEng = -4078.3885 E_bond = 1.9041 E_angle = 2.5151 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9642 -E_coul = 14727.6463 E_long = -19511.4183 Press = -1602.7216 -Volume = 10828.4637 -SHAKE stats (type/ave/delta) on step 461000 - 3 1.00005 4.30551e-06 - 4 109.47 0.000413101 ----------------- Step 461000 ----- CPU = 1229.2712 (sec) ---------------- -TotEng = -3377.6080 KinEng = 670.7022 Temp = 309.0751 -PotEng = -4048.3102 E_bond = 1.5519 E_angle = 1.9076 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.4763 -E_coul = 14708.1500 E_long = -19510.3960 Press = -231.2043 -Volume = 10796.0863 -SHAKE stats (type/ave/delta) on step 462000 - 3 0.999977 4.07785e-06 - 4 109.47 0.000356003 ----------------- Step 462000 ----- CPU = 1231.9225 (sec) ---------------- -TotEng = -3405.6619 KinEng = 636.0295 Temp = 293.0971 -PotEng = -4041.6914 E_bond = 3.4520 E_angle = 1.6076 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.8680 -E_coul = 14698.3965 E_long = -19510.0155 Press = -169.2663 -Volume = 10838.2577 -SHAKE stats (type/ave/delta) on step 463000 - 3 1.00001 5.05062e-06 - 4 109.47 0.000457461 ----------------- Step 463000 ----- CPU = 1234.6110 (sec) ---------------- -TotEng = -3345.1223 KinEng = 642.3461 Temp = 296.0080 -PotEng = -3987.4683 E_bond = 3.3908 E_angle = 1.6600 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6612 -E_coul = 14761.7772 E_long = -19509.9575 Press = 399.8080 -Volume = 10885.3309 -SHAKE stats (type/ave/delta) on step 464000 - 3 1.00007 7.07098e-06 - 4 109.47 0.000527199 ----------------- Step 464000 ----- CPU = 1237.3605 (sec) ---------------- -TotEng = -3395.2427 KinEng = 655.3319 Temp = 301.9921 -PotEng = -4050.5745 E_bond = 3.1777 E_angle = 2.4573 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.0566 -E_coul = 14755.3218 E_long = -19509.5880 Press = -1439.6288 -Volume = 10750.3896 -SHAKE stats (type/ave/delta) on step 465000 - 3 0.99989 7.7299e-06 - 4 109.47 0.000551913 ----------------- Step 465000 ----- CPU = 1240.0942 (sec) ---------------- -TotEng = -3361.7230 KinEng = 637.4354 Temp = 293.7450 -PotEng = -3999.1584 E_bond = 2.1525 E_angle = 3.0461 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.4091 -E_coul = 14738.3947 E_long = -19509.1609 Press = 625.9782 -Volume = 10869.4590 -SHAKE stats (type/ave/delta) on step 466000 - 3 0.999859 8.85421e-06 - 4 109.47 0.000770175 ----------------- Step 466000 ----- CPU = 1242.8535 (sec) ---------------- -TotEng = -3343.1618 KinEng = 639.2639 Temp = 294.5876 -PotEng = -3982.4257 E_bond = 1.5617 E_angle = 3.2148 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.0329 -E_coul = 14797.9986 E_long = -19507.2337 Press = -349.7352 -Volume = 10828.7585 -SHAKE stats (type/ave/delta) on step 467000 - 3 1.00008 6.46263e-06 - 4 109.47 0.00043607 ----------------- Step 467000 ----- CPU = 1245.6493 (sec) ---------------- -TotEng = -3375.8638 KinEng = 652.6650 Temp = 300.7632 -PotEng = -4028.5288 E_bond = 0.3766 E_angle = 1.8910 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9260 -E_coul = 14725.2516 E_long = -19506.9740 Press = -253.0559 -Volume = 10764.7019 -SHAKE stats (type/ave/delta) on step 468000 - 3 1 9.17525e-06 - 4 109.47 0.000845667 ----------------- Step 468000 ----- CPU = 1248.4256 (sec) ---------------- -TotEng = -3413.8814 KinEng = 629.6704 Temp = 290.1667 -PotEng = -4043.5518 E_bond = 1.4342 E_angle = 2.0823 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.1127 -E_coul = 14675.4006 E_long = -19508.5816 Press = 1026.1219 -Volume = 10450.3821 -SHAKE stats (type/ave/delta) on step 469000 - 3 1.00006 3.73449e-06 - 4 109.47 0.000378441 ----------------- Step 469000 ----- CPU = 1251.1095 (sec) ---------------- -TotEng = -3346.4561 KinEng = 640.2900 Temp = 295.0605 -PotEng = -3986.7461 E_bond = 4.3528 E_angle = 1.8256 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7005 -E_coul = 14781.1597 E_long = -19506.7846 Press = -612.8162 -Volume = 11040.0613 -SHAKE stats (type/ave/delta) on step 470000 - 3 0.999989 4.26893e-06 - 4 109.47 0.000414748 ----------------- Step 470000 ----- CPU = 1253.8316 (sec) ---------------- -TotEng = -3378.4802 KinEng = 653.2857 Temp = 301.0492 -PotEng = -4031.7659 E_bond = 3.8725 E_angle = 1.5066 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.5041 -E_coul = 14650.3097 E_long = -19510.9588 Press = 897.3254 -Volume = 10957.0386 -SHAKE stats (type/ave/delta) on step 471000 - 3 0.999911 6.9755e-06 - 4 109.47 0.000591737 ----------------- Step 471000 ----- CPU = 1256.4898 (sec) ---------------- -TotEng = -3402.7807 KinEng = 653.3571 Temp = 301.0821 -PotEng = -4056.1379 E_bond = 1.4107 E_angle = 0.8075 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.4075 -E_coul = 14642.0341 E_long = -19508.7977 Press = 658.1447 -Volume = 10855.1806 -SHAKE stats (type/ave/delta) on step 472000 - 3 1.00001 5.81707e-06 - 4 109.47 0.000669359 ----------------- Step 472000 ----- CPU = 1259.1207 (sec) ---------------- -TotEng = -3319.7128 KinEng = 677.2642 Temp = 312.0990 -PotEng = -3996.9770 E_bond = 1.0323 E_angle = 2.0982 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.7345 -E_coul = 14740.8888 E_long = -19505.7308 Press = 698.8644 -Volume = 10618.8627 -SHAKE stats (type/ave/delta) on step 473000 - 3 1.00005 5.18578e-06 - 4 109.47 0.000453936 ----------------- Step 473000 ----- CPU = 1261.7641 (sec) ---------------- -TotEng = -3358.7790 KinEng = 642.0126 Temp = 295.8543 -PotEng = -4000.7916 E_bond = 1.4373 E_angle = 3.4966 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.2975 -E_coul = 14735.2823 E_long = -19508.3053 Press = 534.1771 -Volume = 10799.8891 -SHAKE stats (type/ave/delta) on step 474000 - 3 1.00003 9.56361e-06 - 4 109.47 0.00125346 ----------------- Step 474000 ----- CPU = 1264.4318 (sec) ---------------- -TotEng = -3363.8778 KinEng = 671.8790 Temp = 309.6174 -PotEng = -4035.7567 E_bond = 1.5562 E_angle = 2.5741 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.3196 -E_coul = 14705.5824 E_long = -19508.7890 Press = -144.3206 -Volume = 10836.9786 -SHAKE stats (type/ave/delta) on step 475000 - 3 0.999985 4.23518e-06 - 4 109.47 0.000368506 ----------------- Step 475000 ----- CPU = 1267.0352 (sec) ---------------- -TotEng = -3345.0395 KinEng = 651.2919 Temp = 300.1304 -PotEng = -3996.3314 E_bond = 2.4562 E_angle = 4.0054 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.9947 -E_coul = 14735.4128 E_long = -19508.2005 Press = 950.5637 -Volume = 10623.8600 -SHAKE stats (type/ave/delta) on step 476000 - 3 1.00002 4.04419e-06 - 4 109.47 0.000335699 ----------------- Step 476000 ----- CPU = 1269.6706 (sec) ---------------- -TotEng = -3373.4541 KinEng = 645.9834 Temp = 297.6841 -PotEng = -4019.4376 E_bond = 3.1156 E_angle = 2.5901 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8696 -E_coul = 14789.0299 E_long = -19509.0428 Press = -1741.7621 -Volume = 10898.3640 -SHAKE stats (type/ave/delta) on step 477000 - 3 1.00001 8.66836e-06 - 4 109.47 0.000693413 ----------------- Step 477000 ----- CPU = 1272.2988 (sec) ---------------- -TotEng = -3343.3770 KinEng = 648.2510 Temp = 298.7291 -PotEng = -3991.6280 E_bond = 1.8311 E_angle = 1.8599 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.7114 -E_coul = 14726.2757 E_long = -19509.3062 Press = 937.7238 -Volume = 10900.2369 -SHAKE stats (type/ave/delta) on step 478000 - 3 1.00001 4.67618e-06 - 4 109.47 0.000402284 ----------------- Step 478000 ----- CPU = 1274.8823 (sec) ---------------- -TotEng = -3334.7658 KinEng = 671.7268 Temp = 309.5473 -PotEng = -4006.4926 E_bond = 2.5605 E_angle = 1.7679 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8371 -E_coul = 14736.6015 E_long = -19506.2595 Press = -44.3750 -Volume = 10966.9545 -SHAKE stats (type/ave/delta) on step 479000 - 3 1.00013 3.75561e-06 - 4 109.47 0.000441039 ----------------- Step 479000 ----- CPU = 1277.4761 (sec) ---------------- -TotEng = -3392.2118 KinEng = 623.8695 Temp = 287.4935 -PotEng = -4016.0814 E_bond = 0.9297 E_angle = 1.7741 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.9941 -E_coul = 14692.4034 E_long = -19509.1827 Press = 540.4259 -Volume = 10946.0355 -SHAKE stats (type/ave/delta) on step 480000 - 3 1.00007 5.52814e-06 - 4 109.47 0.000755403 ----------------- Step 480000 ----- CPU = 1280.1032 (sec) ---------------- -TotEng = -3414.9482 KinEng = 647.7608 Temp = 298.5032 -PotEng = -4062.7090 E_bond = 2.3673 E_angle = 1.5515 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 833.2564 -E_coul = 14607.4948 E_long = -19507.3791 Press = 1255.8861 -Volume = 10820.9128 -SHAKE stats (type/ave/delta) on step 481000 - 3 0.999867 5.46806e-06 - 4 109.47 0.000422976 ----------------- Step 481000 ----- CPU = 1282.7563 (sec) ---------------- -TotEng = -3375.6133 KinEng = 687.3551 Temp = 316.7492 -PotEng = -4062.9684 E_bond = 2.1354 E_angle = 1.1559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 814.7229 -E_coul = 14629.4075 E_long = -19510.3901 Press = 889.4200 -Volume = 10664.4427 -SHAKE stats (type/ave/delta) on step 482000 - 3 0.999982 5.21906e-06 - 4 109.47 0.000508526 ----------------- Step 482000 ----- CPU = 1285.6318 (sec) ---------------- -TotEng = -3374.8312 KinEng = 637.8635 Temp = 293.9423 -PotEng = -4012.6947 E_bond = 3.4564 E_angle = 1.6432 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.7373 -E_coul = 14759.1519 E_long = -19508.6835 Press = -179.2096 -Volume = 10823.3301 -SHAKE stats (type/ave/delta) on step 483000 - 3 0.999923 5.98223e-06 - 4 109.47 0.000502979 ----------------- Step 483000 ----- CPU = 1288.3279 (sec) ---------------- -TotEng = -3380.3941 KinEng = 621.7193 Temp = 286.5027 -PotEng = -4002.1134 E_bond = 1.9057 E_angle = 3.2504 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1763 -E_coul = 14728.7493 E_long = -19507.1952 Press = 372.0558 -Volume = 10759.0054 -SHAKE stats (type/ave/delta) on step 484000 - 3 1.00007 3.58513e-06 - 4 109.47 0.000345505 ----------------- Step 484000 ----- CPU = 1291.0003 (sec) ---------------- -TotEng = -3295.2411 KinEng = 662.0469 Temp = 305.0865 -PotEng = -3957.2880 E_bond = 1.2205 E_angle = 4.9766 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3684 -E_coul = 14791.9767 E_long = -19506.8302 Press = 826.9538 -Volume = 10740.3922 -SHAKE stats (type/ave/delta) on step 485000 - 3 0.999962 3.93799e-06 - 4 109.47 0.000487322 ----------------- Step 485000 ----- CPU = 1293.6302 (sec) ---------------- -TotEng = -3311.1239 KinEng = 644.6355 Temp = 297.0630 -PotEng = -3955.7595 E_bond = 2.1816 E_angle = 1.8650 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1050 -E_coul = 14798.0323 E_long = -19506.9433 Press = 583.2343 -Volume = 10762.3942 -SHAKE stats (type/ave/delta) on step 486000 - 3 1.00014 7.45253e-06 - 4 109.47 0.00072937 ----------------- Step 486000 ----- CPU = 1296.2150 (sec) ---------------- -TotEng = -3367.0381 KinEng = 647.7141 Temp = 298.4817 -PotEng = -4014.7522 E_bond = 1.6801 E_angle = 1.2327 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.4425 -E_coul = 14739.6642 E_long = -19510.7717 Press = 69.4931 -Volume = 10727.2254 -SHAKE stats (type/ave/delta) on step 487000 - 3 1.00006 6.46858e-06 - 4 109.47 0.000494385 ----------------- Step 487000 ----- CPU = 1298.8490 (sec) ---------------- -TotEng = -3388.2873 KinEng = 654.7893 Temp = 301.7421 -PotEng = -4043.0766 E_bond = 2.3919 E_angle = 4.2372 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1671 -E_coul = 14704.7256 E_long = -19507.5984 Press = 196.6235 -Volume = 10697.8102 -SHAKE stats (type/ave/delta) on step 488000 - 3 1.00006 5.43162e-06 - 4 109.47 0.00038311 ----------------- Step 488000 ----- CPU = 1301.4873 (sec) ---------------- -TotEng = -3359.8061 KinEng = 659.6721 Temp = 303.9922 -PotEng = -4019.4782 E_bond = 3.1919 E_angle = 2.4161 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.0547 -E_coul = 14752.7890 E_long = -19506.9298 Press = -1324.3408 -Volume = 11219.4587 -SHAKE stats (type/ave/delta) on step 489000 - 3 1.00008 9.20158e-06 - 4 109.47 0.000879242 ----------------- Step 489000 ----- CPU = 1304.1340 (sec) ---------------- -TotEng = -3381.0865 KinEng = 632.4413 Temp = 291.4436 -PotEng = -4013.5278 E_bond = 2.2370 E_angle = 4.1291 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 813.7543 -E_coul = 14675.3019 E_long = -19508.9503 Press = 1509.8333 -Volume = 10725.6752 -SHAKE stats (type/ave/delta) on step 490000 - 3 1.00005 5.10425e-06 - 4 109.47 0.000437634 ----------------- Step 490000 ----- CPU = 1306.8573 (sec) ---------------- -TotEng = -3370.3938 KinEng = 643.4971 Temp = 296.5384 -PotEng = -4013.8909 E_bond = 2.3699 E_angle = 2.9338 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.6265 -E_coul = 14710.2682 E_long = -19508.0892 Press = 482.5451 -Volume = 10702.8257 -SHAKE stats (type/ave/delta) on step 491000 - 3 0.99997 4.30135e-06 - 4 109.47 0.00037697 ----------------- Step 491000 ----- CPU = 1309.5016 (sec) ---------------- -TotEng = -3372.0519 KinEng = 677.0602 Temp = 312.0050 -PotEng = -4049.1121 E_bond = 1.5503 E_angle = 3.4376 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.9129 -E_coul = 14647.9931 E_long = -19509.0061 Press = 1069.5367 -Volume = 10793.8765 -SHAKE stats (type/ave/delta) on step 492000 - 3 1.00011 5.57952e-06 - 4 109.47 0.000608385 ----------------- Step 492000 ----- CPU = 1312.2672 (sec) ---------------- -TotEng = -3365.8665 KinEng = 661.9837 Temp = 305.0574 -PotEng = -4027.8502 E_bond = 1.7709 E_angle = 2.1074 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.0700 -E_coul = 14716.2718 E_long = -19510.0702 Press = 181.7627 -Volume = 10887.7964 -SHAKE stats (type/ave/delta) on step 493000 - 3 1.00007 4.61082e-06 - 4 109.47 0.000415076 ----------------- Step 493000 ----- CPU = 1315.1978 (sec) ---------------- -TotEng = -3356.6379 KinEng = 655.3085 Temp = 301.9813 -PotEng = -4011.9464 E_bond = 1.7004 E_angle = 3.5120 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.5807 -E_coul = 14742.0308 E_long = -19508.7703 Press = 24.8731 -Volume = 10554.9920 -SHAKE stats (type/ave/delta) on step 494000 - 3 0.999963 4.90845e-06 - 4 109.47 0.000538861 ----------------- Step 494000 ----- CPU = 1317.9261 (sec) ---------------- -TotEng = -3296.2267 KinEng = 676.5411 Temp = 311.7658 -PotEng = -3972.7678 E_bond = 3.9098 E_angle = 4.2806 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.2417 -E_coul = 14755.9160 E_long = -19507.1159 Press = 389.6731 -Volume = 11061.0903 -SHAKE stats (type/ave/delta) on step 495000 - 3 0.999997 7.30312e-06 - 4 109.47 0.000779665 ----------------- Step 495000 ----- CPU = 1320.5873 (sec) ---------------- -TotEng = -3315.5962 KinEng = 681.4130 Temp = 314.0109 -PotEng = -3997.0092 E_bond = 2.6008 E_angle = 3.5767 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.0021 -E_coul = 14736.0284 E_long = -19508.2172 Press = 227.8413 -Volume = 10745.4395 -SHAKE stats (type/ave/delta) on step 496000 - 3 0.999985 8.30712e-06 - 4 109.47 0.00103333 ----------------- Step 496000 ----- CPU = 1323.2803 (sec) ---------------- -TotEng = -3364.4190 KinEng = 613.7506 Temp = 282.8305 -PotEng = -3978.1695 E_bond = 2.2102 E_angle = 3.9427 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1605 -E_coul = 14756.2192 E_long = -19508.7022 Press = 708.3676 -Volume = 10914.2568 -SHAKE stats (type/ave/delta) on step 497000 - 3 0.999968 9.24329e-06 - 4 109.47 0.000642667 ----------------- Step 497000 ----- CPU = 1325.9359 (sec) ---------------- -TotEng = -3386.9680 KinEng = 665.2350 Temp = 306.5557 -PotEng = -4052.2030 E_bond = 4.6416 E_angle = 2.8739 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.8871 -E_coul = 14704.7967 E_long = -19507.4023 Press = -586.9761 -Volume = 10739.9465 -SHAKE stats (type/ave/delta) on step 498000 - 3 0.999904 4.29072e-06 - 4 109.47 0.00040301 ----------------- Step 498000 ----- CPU = 1328.6273 (sec) ---------------- -TotEng = -3423.3438 KinEng = 642.8458 Temp = 296.2382 -PotEng = -4066.1896 E_bond = 2.4942 E_angle = 3.3720 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.7712 -E_coul = 14640.0844 E_long = -19509.9114 Press = 673.5165 -Volume = 10739.5149 -SHAKE stats (type/ave/delta) on step 499000 - 3 0.999967 4.22152e-06 - 4 109.47 0.00037146 ----------------- Step 499000 ----- CPU = 1331.3241 (sec) ---------------- -TotEng = -3354.0124 KinEng = 686.7781 Temp = 316.4833 -PotEng = -4040.7905 E_bond = 2.5613 E_angle = 1.6782 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.7890 -E_coul = 14684.7244 E_long = -19507.5434 Press = 282.6207 -Volume = 10950.2103 -SHAKE stats (type/ave/delta) on step 500000 - 3 1.00001 5.86271e-06 - 4 109.47 0.000449757 ----------------- Step 500000 ----- CPU = 1333.9975 (sec) ---------------- -TotEng = -3352.3431 KinEng = 641.7304 Temp = 295.7243 -PotEng = -3994.0736 E_bond = 3.3371 E_angle = 3.3992 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9602 -E_coul = 14759.8313 E_long = -19506.6014 Press = -330.4834 -Volume = 10796.7099 -Loop time of 1334 on 8 procs for 500000 steps with 1089 atoms +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/coul/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +SHAKE stats (type/ave/delta/count) on step 0 + 3 1.00005 3.69605e-06 1080 + 4 109.470 0.000377611 360 +Per MPI rank memory allocation (min/avg/max) = 17.77 | 17.78 | 17.78 Mbytes +Step CPU TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Volume Density + 0 0 -3423.5377 625.7323 -4049.27 813.19759 17489.337 -22359.387 288.35195 636.94131 10934.774 0.99883975 + 1000 3.513911 -3380.4754 643.31924 -4023.7947 771.94176 17558.304 -22359.441 296.45642 116.12487 10795.602 1.0117163 + 2000 7.1830449 -3391.0156 633.79814 -4024.8137 790.08928 17531.489 -22354.003 292.06888 379.70895 10747.523 1.0162423 + 3000 10.859024 -3360.4043 654.00792 -4014.4122 790.85986 17548.977 -22362.369 301.38201 1157.8404 10733.857 1.0175361 + 4000 14.494476 -3400.3099 622.22551 -4022.5355 735.17593 17594.379 -22360.472 286.73594 -776.94982 10908.105 1.0012818 + 5000 18.096031 -3290.679 682.52962 -3973.2086 809.7947 17567.425 -22357.776 314.52547 1318.7063 11058.32 0.98768047 + 6000 21.937115 -3371.4598 623.80919 -3995.269 768.25638 17594.496 -22361.787 287.46574 103.36628 10971.656 0.99548207 + 7000 25.636374 -3359.9788 633.6922 -3993.671 772.04452 17583.724 -22356.302 292.02006 355.97842 10781.895 1.0130025 + 8000 29.01047 -3350.9355 631.25037 -3982.1859 683.21758 17687.404 -22358.949 290.8948 -1618.1877 11204.809 0.97476779 + 9000 32.605721 -3331.2884 672.76521 -4004.0536 765.80635 17580.613 -22359.623 310.02581 -46.284718 10895.431 1.0024465 +SHAKE stats (type/ave/delta/count) on step 10000 + 3 1.00004 6.39550e-06 1080 + 4 109.470 0.000460642 360 + 10000 36.227188 -3344.3585 639.56673 -3983.9252 752.35437 17615.501 -22355.951 294.72718 363.40365 10805.244 1.0108136 + 11000 39.833277 -3324.378 632.82665 -3957.2046 723.81479 17670.002 -22355.526 291.62119 -56.669391 10734.154 1.0175079 + 12000 43.563104 -3280.6502 653.92815 -3934.5784 685.5019 17732.891 -22358.636 301.34525 -1081.0791 11006.766 0.99230661 + 13000 47.327767 -3397.6344 652.42056 -4050.055 751.26838 17558.782 -22362.376 300.65052 -779.10042 11027.814 0.99041269 + 14000 51.01789 -3376.9473 674.64057 -4051.5879 759.59137 17543.484 -22358.415 310.89001 -346.61244 10863.764 1.0053685 + 15000 54.163031 -3369.2134 665.75741 -4034.9708 715.43943 17603.897 -22361.833 306.79645 -822.85459 10755.972 1.015444 + 16000 57.785802 -3336.9153 644.77198 -3981.6873 739.73825 17631.459 -22358.195 297.12588 -362.30083 10822.849 1.0091693 + 17000 61.463274 -3378.8408 655.67431 -4034.5151 752.38237 17567.302 -22357.991 302.14992 271.20881 10718.988 1.0189475 + 18000 65.234741 -3354.704 641.72419 -3996.4282 740.87965 17616.163 -22357.763 295.72138 -137.98312 10627.262 1.0277424 + 19000 69.000553 -3363.2439 633.7172 -3996.9611 746.50828 17609.103 -22359.988 292.03158 223.5212 10663.068 1.0242912 +SHAKE stats (type/ave/delta/count) on step 20000 + 3 1.00004 4.70591e-06 1080 + 4 109.470 0.000441922 360 + 20000 72.735197 -3332.9381 644.0566 -3976.9947 813.72664 17562.179 -22357.818 296.79621 1308.9212 10789.602 1.012279 + 21000 75.211063 -3395.1739 634.44855 -4029.6224 740.48992 17585.539 -22359.474 292.3686 -277.68037 10706.013 1.0201825 + 22000 78.82624 -3359.9835 664.04937 -4024.0328 713.77738 17618.933 -22360.917 306.00934 -1005.9887 11101.649 0.9838256 + 23000 82.378628 -3396.8416 637.07877 -4033.9203 838.95867 17484.621 -22362.218 293.58066 1593.6096 10684.715 1.022216 + 24000 85.483053 -3390.9258 648.59928 -4039.5251 740.54948 17575.771 -22360.293 298.88959 -211.65881 10715.306 1.0192977 + 25000 88.926354 -3357.9154 647.17004 -4005.0855 704.73289 17647.198 -22359.829 298.23096 -1169.2497 10960.343 0.99650961 + 26000 91.904876 -3312.6334 644.45987 -3957.0932 773.75889 17621.073 -22358.003 296.98205 1166.2944 10838.08 1.0077511 + 27000 95.383756 -3388.3535 644.92743 -4033.2809 728.45088 17592.051 -22359.314 297.19751 -589.67538 10845.014 1.0071068 + 28000 98.352068 -3358.3554 654.89997 -4013.2554 685.08003 17656.416 -22360.29 301.79309 -2176.3611 11289.884 0.9674224 + 29000 101.43154 -3348.0265 658.46903 -4006.4955 746.53256 17599.266 -22355.911 303.43779 -224.97284 10957.914 0.9967305 +SHAKE stats (type/ave/delta/count) on step 30000 + 3 0.999971 4.28691e-06 1080 + 4 109.470 0.000371223 360 + 30000 104.97145 -3401.315 642.28559 -4043.6006 786.6414 17522.835 -22356.677 295.98009 562.78359 10698.462 1.0209025 + 31000 107.22622 -3343.1835 661.06529 -4004.2488 734.98324 17614.89 -22358.962 304.63421 -350.60632 10901.502 1.0018882 + 32000 110.48585 -3440.4303 600.15158 -4040.5819 796.73107 17518.01 -22359.944 276.56376 511.42724 10716.5 1.0191842 + 33000 114.30937 -3308.4292 684.67886 -3993.1081 750.11673 17612.452 -22359.702 315.51589 -99.288365 10828.357 1.0086559 + 34000 117.75535 -3371.2719 655.12926 -4026.4012 783.63624 17547.176 -22360.932 301.89875 462.39948 10868.759 1.0049065 + 35000 121.16275 -3365.9978 649.19482 -4015.1927 743.62098 17597.168 -22361.048 299.16402 -352.2691 10831.046 1.0084055 + 36000 124.93388 -3380.6624 658.22415 -4038.8865 744.71058 17566.311 -22356.411 303.32495 119.583 10576.71 1.0326545 + 37000 128.64397 -3440.0712 638.08256 -4078.1538 743.37899 17535.513 -22361.364 294.04324 -403.09089 10651.884 1.0253667 + 38000 132.32467 -3379.2592 636.36912 -4015.6283 725.2995 17610.729 -22354.745 293.25364 -528.43868 10781.452 1.0130442 + 39000 135.96877 -3402.1641 676.7599 -4078.924 738.58163 17537.824 -22360.932 311.86665 -954.84362 10856.211 1.0060681 +SHAKE stats (type/ave/delta/count) on step 40000 + 3 1.00006 7.84947e-06 1080 + 4 109.470 0.000837043 360 + 40000 139.67124 -3351.8933 707.86414 -4059.7574 780.19019 17517.079 -22360.488 326.20021 214.03398 10841.122 1.0074683 + 41000 143.28594 -3402.6805 620.59684 -4023.2773 767.79814 17567.274 -22361.998 285.98541 221.76138 10823.761 1.0090842 + 42000 146.98436 -3413.7836 657.13077 -4070.9144 784.76318 17498.377 -22359.692 302.82109 -453.17582 11134.311 0.98093963 + 43000 150.6273 -3372.537 637.70404 -4010.2411 765.26891 17581.152 -22362.724 293.8688 586.74747 10685.187 1.0221709 + 44000 154.28171 -3331.6745 635.10987 -3966.7844 806.76575 17575.712 -22355.871 292.67335 902.61614 10956.19 0.99688728 + 45000 158.01377 -3331.8359 669.60467 -4001.4406 763.58056 17589.333 -22358.147 308.56936 607.89246 10672.207 1.0234141 + 46000 161.72476 -3317.8544 713.11383 -4030.9683 812.44454 17509.598 -22356.898 328.61938 1414.7568 10702.83 1.0204859 + 47000 165.41204 -3414.1603 623.37246 -4037.5328 813.00565 17498.813 -22355.858 287.26448 974.76606 10717.91 1.0190501 + 48000 169.0858 -3407.2416 682.3658 -4089.6074 807.18325 17460.041 -22361.442 314.44998 596.87058 10670.677 1.0235608 + 49000 172.77544 -3362.3982 642.86936 -4005.2676 764.34346 17584.787 -22358.174 296.24911 347.10615 10727.624 1.0181273 +SHAKE stats (type/ave/delta/count) on step 50000 + 3 1.00014 6.84789e-06 1080 + 4 109.470 0.000483123 360 + 50000 176.41083 -3367.4298 656.0874 -4023.5172 737.38691 17594.366 -22361.295 302.34028 -374.61728 10884.878 1.0034184 + 51000 180.00507 -3344.4923 637.9931 -3982.4854 808.13149 17566.717 -22360.848 294.00201 1896.2055 10505.695 1.0396349 + 52000 183.16692 -3326.2978 680.22788 -4006.5257 748.74465 17604.143 -22362.644 313.46478 145.28759 10870.521 1.0047436 + 53000 186.35401 -3331.9884 643.5325 -3975.5209 730.52303 17645.799 -22355.892 296.55469 -220.30489 10891.431 1.0028147 + 54000 190.04555 -3385.3778 635.26714 -4020.645 734.94744 17601.076 -22359.376 292.74583 -453.44188 10777.924 1.0133757 + 55000 193.80602 -3339.5721 664.77537 -4004.3474 771.19812 17578.183 -22360.229 306.3439 105.99179 11084.441 0.98535298 + 56000 197.47558 -3413.3784 627.15278 -4040.5311 780.36049 17535.636 -22361.931 289.00654 697.91297 10482.124 1.0419727 + 57000 201.21843 -3381.4594 643.65142 -4025.1108 728.12934 17600.368 -22358.753 296.6095 -995.71306 11004.622 0.99249993 + 58000 204.96595 -3345.076 638.68946 -3983.7655 709.29298 17654.711 -22354.514 294.32291 -936.65639 10784.1 1.0127954 + 59000 208.68756 -3364.4649 689.3924 -4053.8573 819.78552 17478.408 -22359.451 317.688 681.03399 10913.208 1.0008136 +SHAKE stats (type/ave/delta/count) on step 60000 + 3 0.999866 6.46805e-06 1080 + 4 109.470 0.000585646 360 + 60000 212.49318 -3336.5516 664.44852 -4001.0001 743.09095 17607.274 -22358.026 306.19328 -201.61993 10938.474 0.99850186 + 61000 215.88064 -3321.8519 682.85617 -4004.708 802.51815 17547.426 -22360.165 314.67595 598.17543 10973.358 0.9953277 + 62000 218.15403 -3422.3749 642.62083 -4064.9958 833.76503 17456.953 -22361.532 296.13458 1099.8961 10967.448 0.99586403 + 63000 221.24318 -3426.4034 636.49469 -4062.898 806.40542 17487.614 -22361.227 293.31151 505.8818 10755.778 1.0154623 + 64000 224.09302 -3374.9128 637.76276 -4012.6756 770.00016 17571.239 -22358.349 293.89587 260.21945 10867.622 1.0050117 + 65000 227.45794 -3441.3973 618.77782 -4060.1751 818.84543 17474.606 -22359.095 285.14716 783.57999 10846.997 1.0069226 + 66000 230.94888 -3394.4598 649.48925 -4043.9491 778.42557 17532.39 -22361.434 299.2997 217.14927 10793.497 1.0119137 + 67000 234.24732 -3430.2712 608.76475 -4039.0359 740.7032 17575.919 -22359.822 280.53291 -112.28897 10738.311 1.0171141 + 68000 237.41724 -3394.4074 667.26871 -4061.6762 791.61161 17502.957 -22361.055 307.49289 521.74472 10773.464 1.0137952 + 69000 240.99264 -3325.6757 688.5136 -4014.1893 787.58524 17555.236 -22361.281 317.28303 992.64328 10775.275 1.0136249 +SHAKE stats (type/ave/delta/count) on step 70000 + 3 0.999982 3.84824e-06 1080 + 4 109.470 0.000471015 360 + 70000 243.30309 -3396.0524 640.69247 -4036.7448 693.79324 17619.733 -22357.399 295.24594 -1599.5577 10827.347 1.00875 + 71000 246.86564 -3364.3037 651.18172 -4015.4854 751.86019 17588.863 -22362.142 300.07963 -114.14495 10808.902 1.0104714 + 72000 250.34877 -3401.3888 622.34495 -4023.7338 801.82435 17526.929 -22356.514 286.79098 1092.9852 10647.126 1.0258249 + 73000 253.99474 -3430.9218 609.61643 -4040.5383 731.62804 17585.583 -22361.991 280.92538 -870.97816 10775.238 1.0136284 + 74000 257.68311 -3398.5339 654.52194 -4053.0559 740.32513 17556.364 -22357.782 301.61889 -455.5273 10705.69 1.0202133 + 75000 261.38652 -3407.1078 650.37437 -4057.4822 780.3484 17516.411 -22361.148 299.70759 221.41886 10647.956 1.0257449 + 76000 265.05474 -3381.2844 643.19396 -4024.4783 796.02104 17531.208 -22357.588 296.39869 832.57929 10830.307 1.0084744 + 77000 268.71551 -3286.1479 660.55705 -3946.705 694.71191 17712.027 -22357.551 304.4 -1222.3213 10954.268 0.99706219 + 78000 272.36174 -3355.1531 636.41192 -3991.5651 708.50649 17656.727 -22361.912 293.27337 -584.90822 10872.562 1.004555 + 79000 275.86347 -3388.6267 650.41057 -4039.0373 775.94361 17538.449 -22361.289 299.72427 549.89376 10774.445 1.013703 +SHAKE stats (type/ave/delta/count) on step 80000 + 3 1.00002 5.60589e-06 1080 + 4 109.470 0.000592192 360 + 80000 279.52123 -3422.2649 616.93765 -4039.2025 781.28201 17536.122 -22361.127 284.29917 336.47884 10736.155 1.0173183 + 81000 283.11491 -3400.307 619.03788 -4019.3449 737.17334 17595.143 -22357.309 285.26701 -263.88273 10743.243 1.0166471 + 82000 286.69493 -3323.6229 667.99623 -3991.6191 754.26736 17605.218 -22358.72 307.82815 -321.40103 10880.751 1.003799 + 83000 289.6878 -3323.605 703.41937 -4027.0244 760.12233 17564.686 -22359.644 324.15195 150.68159 10865.087 1.0052462 + 84000 293.30322 -3417.5617 640.00361 -4057.5653 759.8858 17541.348 -22365.127 294.9285 79.120723 10618.449 1.0285953 + 85000 296.94345 -3360.4289 628.9375 -3989.3664 796.26435 17563.244 -22354.381 289.82898 944.94316 10800.044 1.0113002 + 86000 300.5752 -3367.4613 671.83101 -4039.2923 779.81364 17535.877 -22361.284 309.5953 254.68028 10919.074 1.0002759 + 87000 304.27027 -3408.0203 647.09173 -4055.1121 842.90834 17457.063 -22360.361 298.19487 1580.9023 10691.651 1.0215529 + 88000 307.92915 -3376.3502 673.03868 -4049.3889 732.17402 17572.397 -22359.518 310.15182 -589.68606 10752.14 1.0158058 + 89000 311.02998 -3334.1344 662.54367 -3996.6781 743.92719 17611.966 -22358.399 305.31548 -203.99951 10912.693 1.0008608 +SHAKE stats (type/ave/delta/count) on step 90000 + 3 0.999901 4.22710e-06 1080 + 4 109.470 0.000374063 360 + 90000 314.65718 -3353.4081 658.15588 -4011.564 718.01254 17620.338 -22356.343 303.29349 -468.05597 10733.473 1.0175725 + 91000 318.29069 -3409.9543 627.81896 -4037.7733 793.73281 17519.644 -22356.619 289.31353 552.53026 10635.799 1.0269174 + 92000 321.98071 -3377.1141 657.05526 -4034.1694 746.01668 17571.942 -22362.024 302.7863 -100.46081 10700.504 1.0207077 + 93000 325.6721 -3410.7953 648.14696 -4058.9423 763.76206 17532.157 -22361.647 298.68114 -247.4784 10713.151 1.0195027 + 94000 329.38122 -3369.4942 655.21844 -4024.7126 749.64939 17580.377 -22360.991 301.93985 -276.36799 10785.149 1.0126969 + 95000 333.114 -3409.9569 644.97498 -4054.9319 790.14836 17506.429 -22358.686 297.21942 821.5643 10594.145 1.030955 + 96000 336.69886 -3371.3016 640.89587 -4012.1974 742.69399 17598.015 -22359.228 295.33967 -756.521 11084.344 0.98536162 + 97000 340.33091 -3346.5056 630.43688 -3976.9425 767.18579 17604.94 -22358.104 290.51993 1340.9115 10537.854 1.0364622 + 98000 344.16221 -3352.855 670.50944 -4023.3645 754.5477 17575.615 -22359.411 308.98629 -302.177 10968.263 0.99579 + 99000 346.72209 -3369.4544 654.39454 -4023.8489 774.45015 17555.798 -22359.947 301.56017 179.45099 10881.726 1.003709 +SHAKE stats (type/ave/delta/count) on step 100000 + 3 0.999986 7.65366e-06 1080 + 4 109.470 0.000679662 360 + 100000 349.50258 -3311.2806 665.68425 -3976.9649 792.11288 17584.359 -22359.779 306.76274 768.07595 10894.593 1.0025236 + 101000 352.14544 -3390.4701 648.27578 -4038.7459 753.41744 17562.307 -22359.885 298.74051 -257.58495 10785.302 1.0126825 + 102000 355.73894 -3395.3926 655.45287 -4050.8455 753.39371 17551.206 -22359.753 302.04788 11.177528 10722.836 1.018582 + 103000 359.16616 -3373.6483 673.15733 -4046.8056 795.39801 17513.569 -22361.406 310.2065 606.53181 10901.094 1.0019258 + 104000 362.13864 -3372.293 648.59582 -4020.8888 755.49657 17575.508 -22360.643 298.88799 -90.216462 10741.391 1.0168224 + 105000 364.94742 -3439.3907 643.87731 -4083.2681 759.31424 17512.294 -22362.757 296.71359 -366.53034 10773.232 1.0138171 + 106000 368.6508 -3387.6699 626.77368 -4014.4436 762.37962 17575.132 -22360.004 288.83184 -113.63098 10980.124 0.99471432 + 107000 372.28554 -3385.8248 640.58967 -4026.4144 755.71533 17570.538 -22361.569 295.19857 464.81438 10591.36 1.0312261 + 108000 375.98687 -3354.9545 661.9069 -4016.8614 736.19853 17591.947 -22355.329 305.02205 -461.8468 10744.934 1.0164871 + 109000 379.65799 -3367.3601 640.05582 -4007.4159 764.60099 17576.238 -22357.475 294.95256 109.43287 10881.232 1.0037546 +SHAKE stats (type/ave/delta/count) on step 110000 + 3 0.999928 5.41452e-06 1080 + 4 109.470 0.000677124 360 + 110000 383.35262 -3429.1589 641.87005 -4071.029 750.57934 17530.619 -22361.185 295.7886 -595.1052 10831.944 1.008322 + 111000 387.05336 -3395.2654 654.76869 -4050.0341 802.31706 17499.421 -22358.656 301.73259 513.15802 10799.262 1.0113734 + 112000 390.49065 -3377.1657 651.21608 -4028.3818 759.90786 17563.865 -22360.262 300.09547 -321.09745 10907.445 1.0013423 + 113000 394.08399 -3364.142 665.32309 -4029.4651 859.77373 17463.95 -22361.145 306.59631 2272.4588 10722.122 1.0186498 + 114000 397.49104 -3400.9707 641.80848 -4042.7792 812.97013 17489.495 -22354.279 295.76023 726.58503 10998.264 0.99307374 + 115000 400.95784 -3352.2389 643.36622 -3995.6051 728.59756 17628.119 -22359.76 296.47807 -655.84694 10891.507 1.0028077 + 116000 404.56037 -3401.2943 626.8948 -4028.1891 737.34169 17585.66 -22361.836 288.88765 -845.86265 10904.707 1.0015938 + 117000 406.88944 -3311.8601 654.23395 -3966.094 762.67219 17619.037 -22354.043 301.48617 536.31929 10786.822 1.0125398 + 118000 409.37528 -3367.0887 670.21995 -4037.3087 766.9637 17554.128 -22363.8 308.85289 49.4423 10721.902 1.0186706 + 119000 412.27123 -3403.5567 644.0874 -4047.6441 766.39121 17540.323 -22360.469 296.81041 -93.566936 10833.873 1.0081424 +SHAKE stats (type/ave/delta/count) on step 120000 + 3 1.00008 1.13752e-05 1080 + 4 109.470 0.000684736 360 + 120000 415.60431 -3369.027 648.26274 -4017.2898 768.24948 17566.854 -22358.415 298.7345 1.0741009 10910.166 1.0010927 + 121000 417.90524 -3364.4538 632.17293 -3996.6267 770.98658 17579.954 -22356.937 291.31994 365.20657 10699.295 1.020823 + 122000 421.06602 -3363.8238 654.20308 -4018.0269 754.52813 17579.649 -22357.237 301.47194 -747.39459 11129.496 0.98136405 + 123000 424.64461 -3341.1771 656.57897 -3997.7561 721.64341 17633.079 -22359.487 302.56681 -647.37657 10795.328 1.011742 + 124000 428.32185 -3332.7083 660.03976 -3992.748 737.30953 17620.92 -22358.815 304.16162 -261.15851 10907.344 1.0013517 + 125000 432.01039 -3406.096 629.74599 -4035.842 786.85147 17527.356 -22362.059 290.20155 726.53507 10651.16 1.0254364 + 126000 435.73623 -3357.0133 657.92963 -4014.9429 785.91821 17555.506 -22361.681 303.18923 610.94779 10826.383 1.0088399 + 127000 439.34237 -3374.2867 652.78586 -4027.0726 811.76569 17510.018 -22359.524 300.81886 882.2358 10807.561 1.0105968 + 128000 442.95803 -3345.1666 658.18516 -4003.3518 773.8581 17579.699 -22362.075 303.30698 600.03378 10844.677 1.0071381 + 129000 446.55612 -3329.1779 636.3389 -3965.5168 813.46622 17570.366 -22356.228 293.23972 1443.6513 10818.311 1.0095926 +SHAKE stats (type/ave/delta/count) on step 130000 + 3 0.999990 3.71973e-06 1080 + 4 109.470 0.000352064 360 + 130000 450.17579 -3401.5694 646.18955 -4047.7589 765.71545 17538.627 -22359.918 297.77912 -87.687494 10767.724 1.0143357 + 131000 453.78594 -3308.5464 703.82924 -4012.3757 788.39293 17554.175 -22360.768 324.34083 1102.2571 10712.291 1.0195846 + 132000 457.39821 -3390.6225 652.23597 -4042.8585 753.40601 17557.954 -22360.704 300.56546 -207.72696 10684.73 1.0222146 + 133000 460.64102 -3403.0251 669.79511 -4072.8202 749.19288 17529.476 -22359.316 308.65711 -375.50094 10678.183 1.0228414 + 134000 463.86339 -3398.2585 628.20231 -4026.4608 751.57857 17574.273 -22358.69 289.49019 -509.76947 11021.206 0.99100652 + 135000 467.48749 -3396.4871 618.56916 -4015.0563 727.17232 17609.429 -22359.132 285.05101 -685.86638 10858.756 1.0058322 + 136000 470.19555 -3318.9559 662.63185 -3981.5878 723.73913 17647.145 -22364.443 305.35612 -881.82583 10946.72 0.99774973 + 137000 472.93249 -3347.8156 659.98322 -4007.7988 764.5492 17576.772 -22357.255 304.13557 422.74483 10510.924 1.0391177 + 138000 476.50424 -3337.2836 663.86698 -4001.1506 735.38017 17613.298 -22358.623 305.92529 -369.41445 10964.974 0.99608869 + 139000 479.97442 -3357.5034 677.99526 -4035.4987 795.31136 17520.663 -22359.147 312.43593 967.62262 10694.606 1.0212706 +SHAKE stats (type/ave/delta/count) on step 140000 + 3 1.00009 1.60892e-05 1080 + 4 109.470 0.00182975 360 + 140000 483.59077 -3372.4267 632.33072 -4004.7574 762.94104 17585.488 -22360.319 291.39265 115.14694 11006.179 0.99235951 + 141000 486.92837 -3443.5845 613.23668 -4056.8212 762.40584 17538.497 -22362.893 282.59368 -374.66896 10775.452 1.0136082 + 142000 490.3867 -3392.9052 620.22611 -4013.1314 752.36381 17586.312 -22357.021 285.81457 176.48407 10683.774 1.0223061 + 143000 493.17495 -3426.8 643.76576 -4070.5658 754.35537 17527.743 -22359.222 296.66218 -283.58844 10695.08 1.0212254 + 144000 496.43214 -3306.7437 670.69121 -3977.4349 749.72846 17625.714 -22358.7 309.07006 -177.44398 10982.544 0.99449517 + 145000 499.96687 -3352.3575 666.25683 -4018.6144 804.67015 17529.151 -22358.614 307.02659 1260.4706 10711.003 1.0197071 + 146000 503.07546 -3328.1517 646.71013 -3974.8619 759.59695 17617.191 -22357.404 298.01902 -351.86532 11100.807 0.98390025 + 147000 506.34213 -3370.1073 654.21317 -4024.3205 794.27656 17533.031 -22358.173 301.4766 314.6965 10970.866 0.99555379 + 148000 508.85124 -3384.6448 634.17729 -4018.8221 816.29593 17516.88 -22358.631 292.2436 1334.2342 10752.418 1.0157796 + 149000 512.20992 -3392.032 645.90425 -4037.9362 795.17885 17522.028 -22361.293 297.64765 749.75056 10695.137 1.0212199 +SHAKE stats (type/ave/delta/count) on step 150000 + 3 1.00002 5.24293e-06 1080 + 4 109.470 0.000491870 360 + 150000 515.9201 -3377.5742 639.07968 -4016.6539 820.55264 17515.792 -22359.705 294.50273 1507.1633 10722.821 1.0185833 + 151000 519.20242 -3336.1124 665.53642 -4001.6489 752.29858 17596.494 -22360.363 306.69461 358.29984 10581.464 1.0321905 + 152000 522.56906 -3387.5498 672.01301 -4059.5628 770.32633 17522.909 -22359.393 309.67917 88.085543 10741.968 1.0167678 + 153000 526.19424 -3363.7664 654.50404 -4018.2704 756.69947 17575.115 -22359.195 301.61063 -20.764391 10755.677 1.0154719 + 154000 529.7678 -3405.5848 636.59722 -4042.182 827.85174 17484.362 -22361.61 293.35876 999.55943 11016.021 0.99147297 + 155000 533.3074 -3405.7027 659.89825 -4065.6009 701.4733 17585.796 -22359.522 304.09641 -2239.8628 11256.61 0.97028204 + 156000 536.8631 -3359.2062 698.16953 -4057.3757 754.00027 17542.605 -22357.743 321.73271 -520.87984 10977.388 0.99496226 + 157000 539.76764 -3397.6734 624.57458 -4022.248 709.70456 17622.672 -22359.88 287.81845 -1320.031 11059.367 0.98758699 + 158000 543.31446 -3400.4427 633.71409 -4034.1568 774.00107 17540.955 -22358.219 292.03014 73.84943 10771.88 1.0139443 + 159000 546.78199 -3406.9422 636.75137 -4043.6935 743.03669 17561.271 -22355.87 293.42979 -1328.0624 11293.939 0.96707507 +SHAKE stats (type/ave/delta/count) on step 160000 + 3 1.00004 4.10472e-06 1080 + 4 109.470 0.000350352 360 + 160000 550.04883 -3377.4724 659.38456 -4036.857 807.94333 17507.267 -22356.798 303.85969 501.87611 10850.05 1.0066393 + 161000 552.71789 -3357.7104 636.70354 -3994.4139 803.57688 17550.762 -22357.514 293.40775 1418.6335 10783.015 1.0128973 + 162000 556.33274 -3317.3983 668.59664 -3985.9949 780.00433 17585.371 -22361.476 308.10483 492.12921 10872.103 1.0045974 + 163000 558.66821 -3360.6383 618.31482 -3978.9531 693.45035 17681.301 -22360.603 284.9338 -1013.226 10917.493 1.0004207 + 164000 561.1997 -3368.6101 647.08931 -4015.6994 807.74373 17528.486 -22360.277 298.19376 931.69594 10796.508 1.0116314 + 165000 563.85392 -3319.2601 663.11795 -3982.3781 731.28933 17639.159 -22361.509 305.58013 -235.58294 11160.416 0.97864511 + 166000 567.31714 -3290.3016 676.3572 -3966.6588 688.18716 17696.361 -22360.171 311.68108 -772.80615 10796.496 1.0116325 + 167000 570.90637 -3269.3804 664.954 -3934.3344 751.03545 17665.774 -22357.48 306.42622 -6.1420446 11134.319 0.98093892 + 168000 573.61467 -3300.3746 679.58259 -3979.9572 760.5429 17611.256 -22358.712 313.16741 881.41901 10694.199 1.0213094 + 169000 576.91755 -3394.3283 645.5182 -4039.8465 739.63565 17574.541 -22361.809 297.46975 -486.88698 10713.262 1.0194921 +SHAKE stats (type/ave/delta/count) on step 170000 + 3 0.999996 4.55377e-06 1080 + 4 109.470 0.000443361 360 + 170000 580.61774 -3303.0161 663.29226 -3966.3084 731.73851 17651.408 -22359.655 305.66045 297.14141 10857.281 1.0059689 + 171000 584.24501 -3293.5092 665.8749 -3959.3841 717.08162 17669.555 -22354.708 306.85059 -858.3088 11011.61 0.99187011 + 172000 587.543 -3335.053 654.09863 -3989.1516 723.80859 17635.139 -22357.686 301.42381 -534.44615 10748.968 1.0161057 + 173000 591.10575 -3351.4839 670.74313 -4022.227 799.49855 17525.301 -22358.39 309.09398 900.97016 10738.327 1.0171125 + 174000 594.81595 -3362.2496 657.74245 -4019.9921 757.72034 17573.935 -22359.35 303.10297 8.7541734 10782.53 1.0129428 + 175000 598.44982 -3328.9141 674.9892 -4003.9033 762.55526 17583.547 -22358.822 311.05067 269.3033 10812.536 1.0101318 + 176000 602.12085 -3348.121 671.38757 -4019.5085 792.41413 17539.274 -22360.841 309.39096 120.53582 11050.175 0.9884085 + 177000 605.75734 -3403.7219 631.24205 -4034.964 799.0732 17520.144 -22360.589 290.89097 651.44302 10875.843 1.004252 + 178000 609.37008 -3379.9772 650.2385 -4030.2157 788.02786 17537.41 -22361.422 299.64498 263.73378 10951.937 0.99727446 + 179000 612.9609 -3392.4522 615.22543 -4007.6776 774.64046 17567.967 -22355.231 283.51014 -79.267071 11048.952 0.98851787 +SHAKE stats (type/ave/delta/count) on step 180000 + 3 0.999933 4.85085e-06 1080 + 4 109.470 0.000573268 360 + 180000 616.5754 -3416.6258 619.16615 -4035.792 774.32662 17540.696 -22356.736 285.32611 175.82831 10786.26 1.0125925 + 181000 620.23163 -3388.0689 633.59955 -4021.6685 714.56124 17615.312 -22358.637 291.97736 -902.80098 10902.239 1.0018205 + 182000 623.84335 -3399.7161 648.45698 -4048.1731 789.06615 17518.32 -22359.691 298.82401 476.27708 10779.919 1.0131882 + 183000 627.41899 -3330.1554 665.37101 -3995.5265 736.29245 17620.839 -22360.134 306.61839 -279.44826 10772.575 1.013879 + 184000 631.09574 -3388.905 620.12978 -4009.0348 721.477 17625.362 -22360.659 285.77018 -999.12255 10866.776 1.0050899 + 185000 634.76665 -3386.6334 624.14146 -4010.7749 743.56786 17601.243 -22360.234 287.61885 -60.184113 10811.389 1.010239 + 186000 638.55451 -3365.0966 644.66404 -4009.7607 768.97172 17575.686 -22358.902 297.07613 332.67743 10691.701 1.0215481 + 187000 641.89268 -3408.8439 616.80654 -4025.6504 726.43701 17599.182 -22359.35 284.23875 -957.83147 10952.696 0.99720537 + 188000 645.40109 -3339.6593 654.50252 -3994.1618 737.54927 17623.4 -22360.752 301.60994 -8.3482893 10645.212 1.0260094 + 189000 649.04473 -3294.5374 671.22525 -3965.7627 767.52658 17619.565 -22357.606 309.31616 548.00389 10916.947 1.0004708 +SHAKE stats (type/ave/delta/count) on step 190000 + 3 0.999952 7.69007e-06 1080 + 4 109.470 0.000588176 360 + 190000 652.73619 -3345.1068 641.45362 -3986.5604 772.22775 17591.93 -22356.353 295.5967 282.55925 10875.756 1.00426 + 191000 656.08588 -3387.0788 615.3254 -4002.4042 807.7766 17543.614 -22357.794 283.55621 938.25187 10918.126 1.0003628 + 192000 659.75998 -3391.3067 637.79004 -4029.0967 743.35781 17584.411 -22360.497 293.90844 -368.81346 10842.562 1.0073345 + 193000 663.34573 -3332.8363 647.15516 -3979.9914 754.11354 17618.678 -22357.403 298.2241 59.783737 10927.414 0.99951249 + 194000 666.71069 -3424.8281 636.91124 -4061.7394 799.22361 17494.109 -22359.403 293.50346 567.02598 10748.748 1.0161264 + 195000 670.34448 -3350.5497 642.04476 -3992.5944 731.81385 17631.1 -22361.406 295.86911 -12.484276 10596.978 1.0306794 + 196000 674.03224 -3366.0966 673.48558 -4039.5822 792.0416 17522.844 -22358.003 310.35777 1041.8275 10669.474 1.0236762 + 197000 677.63051 -3342.6878 675.88145 -4018.5692 781.16069 17555.861 -22359.925 311.46184 369.22971 10953.887 0.99709689 + 198000 681.33168 -3362.6021 660.61566 -4023.2178 743.63802 17586.56 -22358.214 304.42701 32.681363 10632.087 1.0272759 + 199000 684.63571 -3350.7184 673.32063 -4024.039 701.07642 17629.727 -22360.141 310.28175 -779.94604 10670.532 1.0235748 +SHAKE stats (type/ave/delta/count) on step 200000 + 3 0.999999 4.42614e-06 1080 + 4 109.470 0.000434849 360 + 200000 688.24874 -3305.9651 708.60717 -4014.5723 731.48037 17607.134 -22358.877 326.54261 -572.25606 10904.169 1.0016432 + 201000 691.98286 -3296.6556 659.66592 -3956.3215 747.21185 17647.732 -22357.003 303.98935 423.50688 10901.612 1.0018782 + 202000 695.76992 -3399.753 605.76305 -4005.5161 718.89771 17629.858 -22359.118 279.14966 -597.31725 10765.545 1.014541 + 203000 699.39515 -3366.6357 647.71717 -4014.3528 689.16276 17652.389 -22360.171 298.48309 -1525.5657 10938.476 0.99850169 + 204000 703.14627 -3359.295 660.28862 -4019.5836 813.74014 17524.055 -22361.178 304.2763 1249.2577 10705.044 1.0202748 + 205000 706.994 -3349.3121 642.7812 -3992.0933 800.55235 17560.2 -22358.872 296.20848 1323.6172 10685.241 1.0221657 + 206000 710.71718 -3391.279 648.24244 -4039.5214 747.32807 17567.677 -22359.129 298.72515 -469.74559 10865.818 1.0051785 + 207000 714.44874 -3383.2379 645.5855 -4028.8234 814.92971 17512.776 -22359.026 297.50077 857.10911 10910.654 1.0010479 + 208000 718.1857 -3393.6541 640.80324 -4034.4573 780.70537 17538.987 -22358.053 295.29699 349.12798 10920.005 1.0001906 + 209000 721.84822 -3400.7041 640.26455 -4040.9686 733.09566 17581.762 -22362.027 295.04875 -938.21911 10838.539 1.0077084 +SHAKE stats (type/ave/delta/count) on step 210000 + 3 0.999959 6.30263e-06 1080 + 4 109.470 0.000477624 360 + 210000 725.57728 -3371.4196 651.90325 -4023.3229 774.66236 17557.311 -22360.879 300.41213 548.011 10741.577 1.0168048 + 211000 729.34151 -3394.9006 651.88252 -4046.7831 721.80252 17584.514 -22360.124 300.40258 -1006.5042 10910.978 1.0010182 + 212000 733.04224 -3438.9074 620.66491 -4059.5724 791.54718 17502.096 -22358.71 286.01678 339.47137 10771.665 1.0139645 + 213000 736.69788 -3364.0827 642.12644 -4006.2091 787.38732 17557.749 -22357.154 295.90675 508.96923 10954.406 0.99704969 + 214000 740.34782 -3413.4257 632.5599 -4045.9856 770.05113 17541.343 -22362.51 291.49827 -35.843076 10989.618 0.99385501 + 215000 744.13419 -3418.3134 624.42438 -4042.7378 781.11151 17531.918 -22361.629 287.74923 86.726332 10887.497 1.003177 + 216000 747.85715 -3418.0681 622.78966 -4040.8577 720.66747 17594.709 -22362.215 286.99591 -831.06515 10800.701 1.0112387 + 217000 751.62901 -3346.7969 660.51566 -4007.3126 719.35546 17627.659 -22359.744 304.38093 -705.61375 11037.695 0.98952607 + 218000 754.73337 -3296.1352 679.23081 -3975.366 792.93698 17584.402 -22359.026 313.0053 696.42864 10966.623 0.99593893 + 219000 757.8058 -3393.9954 643.08374 -4037.0791 741.61784 17578.075 -22361.344 296.34789 -416.91278 10848.884 1.0067475 +SHAKE stats (type/ave/delta/count) on step 220000 + 3 1.00002 6.80539e-06 1080 + 4 109.470 0.000551043 360 + 220000 760.46649 -3410.4598 600.2868 -4010.7466 752.55781 17590.8 -22358.317 276.62607 -209.95701 10975.364 0.99514576 + 221000 764.13889 -3307.3887 649.77724 -3957.1659 778.71842 17620.337 -22359.322 299.43242 804.26487 11000.24 0.99289536 + 222000 767.8454 -3312.9508 657.20556 -3970.1564 728.26672 17654.207 -22359.487 302.85556 -569.75368 11181.25 0.97682167 + 223000 770.19638 -3376.72 657.99783 -4034.7178 749.06355 17565.854 -22355.811 303.22065 -200.96721 10799.23 1.0113764 + 224000 772.89735 -3347.69 641.11862 -3988.8086 758.07735 17606.359 -22360.783 295.44232 259.44472 10846.194 1.0069972 + 225000 776.64332 -3344.869 632.00504 -3976.8741 784.16579 17590.046 -22356.134 291.24257 986.93463 10699.967 1.020759 + 226000 780.48144 -3391.0185 619.70102 -4010.7195 713.38635 17627.542 -22357.651 285.5726 -1053.1514 10991.829 0.99365508 + 227000 784.26909 -3391.0056 611.3101 -4002.3157 724.86046 17626.718 -22358.779 281.70587 -729.41773 10853.657 1.0063047 + 228000 787.93091 -3378.3526 645.48483 -4023.8375 789.5257 17541.31 -22360.204 297.45438 964.5471 10611.709 1.0292486 + 229000 791.43663 -3364.6837 663.20716 -4027.8909 788.59753 17539.659 -22360.502 305.62123 534.28623 10737.846 1.0171581 +SHAKE stats (type/ave/delta/count) on step 230000 + 3 1.00006 5.26743e-06 1080 + 4 109.470 0.000556445 360 + 230000 794.98069 -3363.2353 636.72917 -3999.9645 746.09911 17607.567 -22357.493 293.41956 -291.64112 10929.035 0.99936421 + 231000 798.78441 -3381.3396 633.50645 -4014.8461 771.66702 17570.656 -22361.161 291.93446 502.56373 10822.909 1.0091637 + 232000 802.20586 -3306.565 664.79224 -3971.3573 710.91232 17670.224 -22358.745 306.35167 -417.78445 10813.744 1.010019 + 233000 805.9416 -3344.9397 642.17595 -3987.1156 771.0028 17600.2 -22363.067 295.92956 265.93628 10976.613 0.99503255 + 234000 809.60985 -3308.898 659.56083 -3968.4588 744.98734 17640.713 -22357.921 303.94092 -230.25361 11196.07 0.97552863 + 235000 813.32893 -3390.9101 617.76772 -4008.6779 776.52778 17567.62 -22356.715 284.68168 330.73245 10793.931 1.0118729 + 236000 816.45243 -3392.5338 610.22086 -4002.7547 750.85011 17600.953 -22357.867 281.20392 248.04614 10741.959 1.0167687 + 237000 820.20865 -3351.5387 636.64478 -3988.1834 785.86398 17579.883 -22359.179 293.38067 1212.1079 10659.304 1.0246529 + 238000 823.99696 -3280.4765 667.97643 -3948.453 745.95462 17657.149 -22357.403 307.81902 513.96999 10787.16 1.0125081 + 239000 827.7987 -3315.4232 669.9316 -3985.3548 757.42748 17608.387 -22357.093 308.72001 145.49769 10993.252 0.99352648 +SHAKE stats (type/ave/delta/count) on step 240000 + 3 1.00004 3.52638e-06 1080 + 4 109.470 0.000407386 360 + 240000 831.53845 -3359.4346 649.826 -4009.2606 764.75573 17581.221 -22358.018 299.45489 364.5528 10856.02 1.0060857 + 241000 835.1197 -3294.3375 658.31601 -3952.6535 772.05449 17631.263 -22358.747 303.36728 1144.6984 10650.775 1.0254734 + 242000 838.58985 -3333.1776 669.39296 -4002.5705 739.44453 17611.586 -22357.425 308.4718 -58.509032 10857.679 1.005932 + 243000 842.21221 -3377.6064 643.8698 -4021.4762 707.28096 17623.662 -22356.013 296.71013 -1100.6871 10941.157 0.99825704 + 244000 846.04315 -3390.6795 609.00757 -3999.6871 777.73643 17577.351 -22358.524 280.64481 331.7167 10817.644 1.0096549 + 245000 849.85983 -3342.5909 660.47092 -4003.0618 759.4862 17594.788 -22360.825 304.36031 389.21132 10661.697 1.024423 + 246000 853.59527 -3325.5591 670.6183 -3996.1774 737.06875 17621.197 -22359.062 309.03646 -150.69733 10831.841 1.0083315 + 247000 857.37973 -3336.1899 664.91715 -4001.1071 765.2069 17590.204 -22360.662 306.40924 411.40799 10902.75 1.0017735 + 248000 861.14237 -3315.4921 666.40709 -3981.8992 758.88182 17614.547 -22359.122 307.09584 469.73974 10854.405 1.0062354 + 249000 864.94852 -3349.9841 649.7793 -3999.7634 726.19201 17628.374 -22358.636 299.43337 -568.32838 11061.739 0.98737521 +SHAKE stats (type/ave/delta/count) on step 250000 + 3 0.999924 3.80867e-06 1080 + 4 109.470 0.000380201 360 + 250000 868.76558 -3340.0874 660.51227 -4000.5996 736.2518 17621.934 -22361.949 304.37936 -124.52376 10793.69 1.0118956 + 251000 872.49954 -3393.4999 679.94587 -4073.4457 784.27162 17500.034 -22362.097 313.33482 285.78784 10662.688 1.0243277 + 252000 876.1724 -3423.2173 640.69285 -4063.9102 763.03461 17531.978 -22361.482 295.24612 211.65167 10648.821 1.0256616 + 253000 879.87728 -3323.3457 651.15896 -3974.5047 722.01247 17657.126 -22358.011 300.06915 -508.57557 10926.03 0.99963912 + 254000 883.50364 -3325.1728 681.09253 -4006.2653 734.90932 17614.76 -22360.72 313.86323 -224.17718 10794.481 1.0118214 + 255000 887.10383 -3331.0777 672.45549 -4003.5332 759.31778 17594.59 -22360.95 309.88308 130.23143 10933.027 0.99899932 + 256000 890.73291 -3391.5959 642.56934 -4034.1653 727.32874 17593.762 -22360.832 296.11085 -1134.9685 10982.717 0.99447951 + 257000 894.37967 -3324.4773 647.37563 -3971.853 786.95709 17595.999 -22358.423 298.3257 1284.8333 10601.856 1.0302052 + 258000 898.05843 -3396.9529 653.63231 -4050.5852 737.11222 17564.426 -22357.564 301.20892 -788.25652 10778.207 1.0133491 + 259000 901.80749 -3265.8731 677.81927 -3943.6924 707.32022 17698.977 -22356.888 312.35483 -237.81402 10838.99 1.0076664 +SHAKE stats (type/ave/delta/count) on step 260000 + 3 0.999971 6.75139e-06 1080 + 4 109.470 0.000689769 360 + 260000 905.48452 -3357.4526 680.60929 -4038.0619 832.17278 17483.028 -22358.379 313.64054 1047.8113 11037.138 0.98957603 + 261000 909.27493 -3311.1755 669.15587 -3980.3314 719.76479 17651.203 -22356.492 308.36254 -231.09835 10909.226 1.0011789 + 262000 913.06713 -3346.7059 648.92641 -3995.6323 785.24942 17576.673 -22361.609 299.04033 850.9134 10817.602 1.0096587 + 263000 916.95303 -3359.6086 660.80267 -4020.4113 742.84298 17592.497 -22360.818 304.51319 -579.56982 11055.675 0.98791674 + 264000 920.89484 -3341.5788 630.36618 -3971.945 747.21523 17633.552 -22359.124 290.48735 30.024097 10821.485 1.0092965 + 265000 924.68051 -3428.8852 615.83703 -4044.7222 787.76007 17519.077 -22359.275 283.79198 265.02193 10720.787 1.0187765 + 266000 928.48031 -3373.8987 652.18711 -4026.0858 776.22963 17550.6 -22361.392 300.54294 471.30234 10827.305 1.008754 + 267000 932.224 -3303.6739 711.12326 -4014.7972 730.49566 17606.132 -22358.386 327.70208 -438.72394 10749.687 1.0160376 + 268000 935.90983 -3421.9597 629.20817 -4051.1679 717.05628 17585.088 -22359.351 289.95371 -996.44977 10838.038 1.0077549 + 269000 939.60436 -3344.9151 674.25555 -4019.1707 747.3351 17582.206 -22357.778 310.71259 -401.97465 10931.046 0.99918041 +SHAKE stats (type/ave/delta/count) on step 270000 + 3 1.00002 1.00828e-05 1080 + 4 109.470 0.000903724 360 + 270000 943.313 -3354.1214 607.09386 -3961.2153 728.05073 17665.501 -22360.471 279.76292 -333.90299 10909.45 1.0011584 + 271000 946.99795 -3361.9583 621.03645 -3982.9948 736.34687 17633.05 -22358.812 286.18799 61.310983 10611.272 1.029291 + 272000 950.72437 -3357.9597 659.67203 -4017.6318 743.88542 17591.186 -22358.121 303.99217 -592.76852 10866.792 1.0050884 + 273000 953.87785 -3325.42 662.48939 -3987.9094 780.83216 17585.355 -22360.472 305.29047 960.24989 10748.594 1.016141 + 274000 957.58837 -3351.4114 642.35667 -3993.7681 791.98559 17566.942 -22358.051 296.01284 521.34134 10987.544 0.99404263 + 275000 961.32691 -3353.2882 659.40649 -4012.6947 747.05752 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10768.412 1.0142709 + 283000 990.97673 -3340.089 645.9126 -3986.0016 717.94034 17648.648 -22361.428 297.6515 -900.47193 10864.475 1.0053028 + 284000 994.55871 -3365.6496 668.41013 -4034.0597 784.42453 17532.582 -22359.879 308.01889 126.51448 10877.351 1.0041128 + 285000 998.24867 -3425.0889 639.93981 -4065.0287 756.75006 17531.787 -22360.329 294.8991 -339.67167 10690.037 1.0217072 + 286000 1001.9334 -3421.7444 634.6282 -4056.3726 768.26724 17528.863 -22360.14 292.45139 -36.97989 10817.738 1.0096461 + 287000 1005.7543 -3346.7564 624.55361 -3971.31 747.81717 17630.903 -22360.64 287.80878 536.26538 10599.094 1.0304736 + 288000 1009.4019 -3375.3969 633.3556 -4008.7525 799.78765 17544.803 -22360.034 291.86494 650.98637 10921.884 1.0000186 + 289000 1012.116 -3321.994 657.31837 -3979.3124 757.77867 17615.575 -22360.208 302.90754 -13.693503 10945.058 0.99790123 +SHAKE stats (type/ave/delta/count) on step 290000 + 3 0.999944 8.55328e-06 1080 + 4 109.470 0.000750196 360 + 290000 1015.7036 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744.19606 17584.49 -22363.26 294.24487 -365.94978 10901.811 1.0018598 + 389000 1365.8695 -3369.5098 649.64118 -4019.1509 728.23442 17610.492 -22360.872 299.36971 -722.6128 10915.591 1.0005951 +SHAKE stats (type/ave/delta/count) on step 390000 + 3 0.999966 4.00291e-06 1080 + 4 109.470 0.000349054 360 + 390000 1369.5844 -3390.9567 633.21243 -4024.1691 764.46619 17567.168 -22359.723 291.79897 216.86966 10755.247 1.0155124 + 391000 1373.2349 -3310.617 669.95903 -3980.576 739.94501 17636.184 -22359.518 308.73265 391.89661 10617.539 1.0286835 + 392000 1376.9594 -3297.2685 690.48807 -3987.7566 748.70526 17615.503 -22358.276 318.19291 203.26093 10792.352 1.012021 + 393000 1380.6565 -3319.349 681.60944 -4000.9584 709.73965 17643.704 -22360.953 314.10143 -618.87483 10686.155 1.0220782 + 394000 1384.379 -3354.1452 651.52152 -4005.6668 796.30745 17552.062 -22359.747 300.23622 1572.1285 10416.584 1.0485286 + 395000 1388.0833 -3358.9819 664.79836 -4023.7802 799.86008 17531.403 -22359.772 306.3545 1081.9963 10784.917 1.0127187 + 396000 1391.736 -3354.2702 666.69688 -4020.9671 784.21401 17546.747 -22357.741 307.22938 406.39085 10717.897 1.0190513 + 397000 1395.5183 -3304.5386 641.29132 -3945.8299 766.37704 17642.684 -22358.209 295.52191 1345.0285 10673.462 1.0232937 + 398000 1399.2281 -3394.2398 635.98841 -4030.2282 766.9569 17557.953 -22359.713 293.0782 -233.62424 10878.486 1.0040079 + 399000 1402.7852 -3369.1549 639.31663 -4008.4716 770.02457 17577.198 -22360.066 294.61192 11.203012 11128.327 0.98146707 +SHAKE stats (type/ave/delta/count) on step 400000 + 3 1.00001 4.20312e-06 1080 + 4 109.470 0.000350511 360 + 400000 1405.8989 -3359.5337 649.88652 -4009.4202 703.36437 17644.279 -22361.909 299.48277 -918.17582 10795.967 1.0116821 + 401000 1409.6274 -3355.4712 632.14791 -3987.6191 823.71014 17541.455 -22357.816 291.30841 983.60599 11003.778 0.99257612 + 402000 1413.2972 -3358.456 675.32553 -4033.7816 772.21732 17547.979 -22359.516 311.20566 670.8581 10633.737 1.0271165 + 403000 1417.069 -3319.9696 675.63184 -3995.6014 781.47808 17571.566 -22354.899 311.34681 904.01528 10751.452 1.0158708 + 404000 1420.9838 -3374.7191 646.78338 -4021.5025 719.40099 17616.106 -22360.823 298.05278 -565.80952 10740.224 1.0169328 + 405000 1424.7272 -3399.7014 648.86499 -4048.5664 828.21716 17478.727 -22358.814 299.01203 1197.2322 10737.456 1.017195 + 406000 1428.4925 -3385.5236 632.38654 -4017.9101 731.55362 17603.019 -22357.408 291.41838 -684.4984 10834.204 1.0081116 + 407000 1432.2326 -3277.3563 677.93308 -3955.2894 706.95648 17692.33 -22359.028 312.40728 -695.97484 11056.736 0.98782197 + 408000 1435.9353 -3367.8734 663.78549 -4031.6589 779.43147 17542.855 -22358.02 305.88774 22.60569 10976.266 0.99506394 + 409000 1439.6738 -3333.6885 661.1946 -3994.8831 759.37085 17602.035 -22360.193 304.6938 312.71843 10930.234 0.99925458 +SHAKE stats (type/ave/delta/count) on step 410000 + 3 1.00004 1.07103e-05 1080 + 4 109.470 0.000795509 360 + 410000 1443.0183 -3337.7433 664.83661 -4002.5799 707.44108 17645.194 -22359.37 306.37212 -561.47951 10725.331 1.018345 + 411000 1446.6991 -3388.6561 661.61306 -4050.2691 782.94745 17524.997 -22362.228 304.88663 562.05584 10895.066 1.0024801 + 412000 1450.3884 -3382.1659 658.10075 -4040.2666 794.60548 17518.567 -22359.208 303.26808 140.00523 10889.046 1.0030343 + 413000 1454.0497 -3375.1463 620.41148 -3995.5578 695.5319 17663.29 -22359.29 285.89999 -1420.7695 10839.266 1.0076408 + 414000 1457.8296 -3352.1275 677.03996 -4029.1675 683.67555 17646.072 -22362.278 311.99571 -1108.5655 10657.055 1.0248691 + 415000 1461.5571 -3355.0248 640.72155 -3995.7463 782.07081 17579.069 -22360.238 295.25934 817.74705 10776.825 1.0134791 + 416000 1465.0039 -3299.6307 718.55495 -4018.1856 739.00537 17599.167 -22359.821 331.12678 -408.28056 10974.076 0.99526254 + 417000 1468.1 -3377.6096 672.15282 -4049.7625 822.00518 17485.41 -22359.973 309.7436 1035.4767 10794.879 1.0117841 + 418000 1471.5714 -3422.5434 652.55582 -4075.0992 743.13484 17540.668 -22361.378 300.71285 -382.93539 10566.122 1.0336892 + 419000 1475.3069 -3336.923 620.88175 -3957.8048 693.94454 17702.198 -22357.759 286.1167 -1120.1568 10955.61 0.99694009 +SHAKE stats (type/ave/delta/count) on step 420000 + 3 1.00006 6.21551e-06 1080 + 4 109.470 0.000594085 360 + 420000 1479.0152 -3297.7118 681.23817 -3978.95 789.69351 17588.972 -22360.809 313.93034 749.97349 10863.739 1.0053709 + 421000 1482.6872 -3335.0739 649.68125 -3984.7551 732.40947 17640.78 -22359.942 299.38818 -123.85289 10911.766 1.0009458 + 422000 1486.3826 -3290.8576 710.15499 -4001.0126 751.29873 17605.116 -22359.305 327.25588 -287.86306 11041.133 0.98921795 + 423000 1489.9787 -3362.7504 645.68446 -4008.4349 729.9992 17619.145 -22360.754 297.54637 -538.69403 11020.124 0.99110383 + 424000 1493.733 -3323.3384 678.34737 -4001.6858 729.19577 17617.619 -22352.183 312.5982 -501.51374 10911.953 1.0009287 + 425000 1497.4591 -3305.1772 699.25299 -4004.4302 773.63344 17579.422 -22360.717 322.23199 559.88135 10916.658 1.0004973 + 426000 1501.0828 -3347.0156 629.87635 -3976.892 733.25772 17644.562 -22357.984 290.26163 -335.35905 10912.512 1.0008774 + 427000 1504.4725 -3366.2701 649.9709 -4016.241 745.57986 17595.625 -22359.225 299.52166 -124.24942 10816.39 1.0097719 + 428000 1507.5341 -3343.0768 644.64614 -3987.7229 743.87804 17623.728 -22358.935 297.06788 375.55574 10729.373 1.0179613 + 429000 1511.2095 -3307.9638 624.43339 -3932.3972 775.51938 17648.399 -22359.807 287.75338 641.32661 11020.242 0.99109318 +SHAKE stats (type/ave/delta/count) on step 430000 + 3 1.00005 1.73951e-05 1080 + 4 109.470 0.00203123 360 + 430000 1514.9167 -3318.047 681.53516 -3999.5821 751.55978 17604.977 -22358.5 314.0672 129.28592 10749.423 1.0160626 + 431000 1518.4775 -3308.6497 700.49387 -4009.1436 753.69713 17594.079 -22359.802 322.80382 466.52898 10764.252 1.0146628 + 432000 1522.1853 -3319.3963 658.06739 -3977.4637 731.61762 17648.488 -22360.567 303.25271 -506.152 10894.796 1.002505 + 433000 1525.8638 -3290.1502 679.79403 -3969.9442 717.61146 17670.291 -22362.336 313.26485 -416.69464 10932.386 0.99905794 + 434000 1529.7545 -3318.6452 658.07981 -3976.725 748.61142 17628.977 -22360.594 303.25843 -112.12157 10984.882 0.9942835 + 435000 1533.5893 -3405.4558 631.03721 -4036.493 741.39977 17579.08 -22360.434 290.79657 -505.13131 10976.668 0.99502752 + 436000 1537.3175 -3405.579 630.84697 -4036.4259 796.0291 17523.419 -22357.929 290.70891 51.229966 11045.844 0.98879608 + 437000 1541.0047 -3325.628 679.44845 -4005.0764 771.09343 17579.845 -22360.23 313.1056 465.42758 10834.698 1.0080657 + 438000 1544.6907 -3302.54 665.8345 -3968.3745 743.48817 17644.808 -22360.538 306.83197 157.63329 10778.079 1.0133612 + 439000 1548.4296 -3295.8822 694.12622 -3990.0084 788.55755 17579.486 -22360.626 319.86945 1166.3311 10722.995 1.0185668 +SHAKE stats (type/ave/delta/count) on step 440000 + 3 0.999994 7.64334e-06 1080 + 4 109.470 0.000521625 360 + 440000 1552.2868 -3381.9131 654.01558 -4035.9287 767.88875 17554.756 -22361.455 301.38554 -29.996074 10916.144 1.0005444 + 441000 1555.0167 -3305.8072 632.52511 -3938.3323 747.72323 17669.36 -22359.501 291.48223 109.03494 10966.23 0.99597465 + 442000 1558.7122 -3303.7364 667.11564 -3970.8521 703.94034 17682.899 -22361.298 307.42235 -534.04765 10790.526 1.0121922 + 443000 1562.4075 -3319.8085 669.07911 -3988.8876 773.34743 17594.542 -22360.216 308.32717 107.32212 11007.345 0.9922544 + 444000 1566.065 -3367.7355 644.81338 -4012.5489 787.89988 17555.603 -22359.273 297.14495 649.80933 10809.069 1.0104559 + 445000 1569.8139 -3392.2348 656.98534 -4049.2201 752.66635 17555.517 -22359.966 302.75408 -324.48838 10813.445 1.0100469 + 446000 1573.4198 -3453.1577 623.74315 -4076.9009 750.93251 17531.527 -22361.51 287.4353 -479.30687 10714.141 1.0194085 + 447000 1576.7646 -3344.6891 637.42389 -3982.1129 754.13439 17620.41 -22359.482 293.7397 -78.088762 11145.152 0.97998541 + 448000 1580.4367 -3362.7768 656.07241 -4018.8492 735.50873 17601.817 -22358.465 302.33337 -809.04002 11051.434 0.98829587 + 449000 1584.0357 -3380.5318 645.59792 -4026.1298 764.44342 17567.831 -22361.053 297.50649 328.63379 10751.366 1.015879 +SHAKE stats (type/ave/delta/count) on step 450000 + 3 0.999927 1.43313e-05 1080 + 4 109.470 0.00127493 360 + 450000 1587.2656 -3340.4951 668.66163 -4009.1567 765.24735 17579.026 -22357.465 308.13478 192.9121 10678.956 1.0227673 + 451000 1590.6959 -3354.2507 670.29656 -4024.5472 782.33099 17552.344 -22361.717 308.88819 856.82624 10675.149 1.0231321 + 452000 1594.2556 -3395.227 627.33211 -4022.5591 748.45763 17587.759 -22362.813 289.08918 148.70018 10511.375 1.0390731 + 453000 1597.935 -3351.6682 648.60424 -4000.2724 724.35234 17631.578 -22361.612 298.89187 -173.72573 10696.783 1.0210628 + 454000 1601.6662 -3388.8101 618.02396 -4006.834 712.71775 17635.653 -22360.044 284.79977 -1286.5317 10864.333 1.0053159 + 455000 1605.3756 -3356.2262 621.34641 -3977.5726 785.68734 17590.344 -22356.799 286.33083 634.72804 10873.672 1.0044525 + 456000 1609.0963 -3351.9838 636.60086 -3988.5847 745.77759 17620.497 -22357.907 293.36043 -138.18232 10947.118 0.99771345 + 457000 1612.83 -3347.1743 646.54784 -3993.7221 793.20819 17570.465 -22360.826 297.94423 576.67608 10976.079 0.99508092 + 458000 1616.5422 -3307.8645 645.32704 -3953.1915 751.95001 17642.458 -22353.313 297.38166 436.66728 10947.76 0.99765491 + 459000 1620.135 -3379.2519 625.7241 -4004.976 739.25114 17608.17 -22357.163 288.34817 -317.35607 10734.447 1.0174801 +SHAKE stats (type/ave/delta/count) on step 460000 + 3 1.00010 8.06119e-06 1080 + 4 109.470 0.00103366 360 + 460000 1624.0457 -3386.4002 639.41057 -4025.8108 744.94789 17587.793 -22361.495 294.65521 -95.281292 10817.469 1.0096712 + 461000 1627.7099 -3314.7271 676.40994 -3991.137 779.76799 17583.261 -22357.364 311.70538 1212.823 10556.535 1.034628 + 462000 1631.4394 -3327.2398 653.11512 -3980.3549 782.99342 17592.236 -22358.236 300.97059 1339.9596 10544.503 1.0358086 + 463000 1635.077 -3375.6675 661.25478 -4036.9223 798.68952 17522.564 -22361.327 304.72153 1357.9608 10584.441 1.0319002 + 464000 1638.721 -3329.7926 646.15144 -3975.944 800.75799 17579.813 -22360.166 297.76156 667.8739 10949.797 0.99746932 + 465000 1642.3212 -3352.7222 661.37065 -4014.0929 782.83785 17558.072 -22358.254 304.77493 282.32145 11084.245 0.98537043 + 466000 1646.0195 -3364.8917 615.88226 -3980.774 708.72175 17666.368 -22359.642 283.81283 -1552.9833 11383.951 0.95942844 + 467000 1649.7457 -3330.5564 649.37534 -3979.9317 752.54682 17621.202 -22358.678 299.24721 240.94946 10839.253 1.007642 + 468000 1653.4443 -3365.0825 637.88927 -4002.9718 769.17305 17582.671 -22359.861 293.95417 262.51764 10745.747 1.0164102 + 469000 1657.1821 -3387.7195 650.56483 -4038.2843 715.77862 17600.197 -22358.077 299.79535 -1305.0237 10934.69 0.99884743 +SHAKE stats (type/ave/delta/count) on step 470000 + 3 1.00001 4.38689e-06 1080 + 4 109.470 0.000400934 360 + 470000 1660.8099 -3343.0344 637.89246 -3980.9268 745.13733 17630.638 -22360.424 293.95563 420.39617 10715.771 1.0192535 + 471000 1664.5407 -3299.8838 656.68257 -3956.5664 722.3837 17675.936 -22359.859 302.61455 -249.97678 10878.199 1.0040345 + 472000 1668.2221 -3380.0825 635.30396 -4015.3865 702.22385 17636.666 -22356.763 292.76279 -1004.724 10818.838 1.0095434 + 473000 1671.8666 -3386.2306 606.86384 -3993.0944 748.77598 17615.172 -22360.297 279.65693 -301.9475 11072.055 0.98645521 + 474000 1675.497 -3382.5807 618.74449 -4001.3252 837.12179 17520.362 -22361.248 285.13181 1625.6456 10954.916 0.99700329 + 475000 1679.1341 -3428.1706 637.85995 -4066.0306 830.08573 17459.208 -22360.863 293.94065 855.29887 11034.43 0.98981887 + 476000 1682.7151 -3424.5505 654.22707 -4078.7776 828.06712 17450.333 -22361.118 301.483 667.9678 10938.425 0.99850639 + 477000 1685.5296 -3378.8536 670.19091 -4049.0445 754.33172 17552.858 -22361.549 308.83951 -316.14519 10868.553 1.0049256 + 478000 1688.5633 -3369.244 673.73353 -4042.9776 753.75728 17558.348 -22359.242 310.47203 -397.80357 10929.803 0.99929406 + 479000 1692.3179 -3381.9068 647.25569 -4029.1625 746.36922 17576.75 -22357.424 298.27043 -121.52742 10712.041 1.0196084 +SHAKE stats (type/ave/delta/count) on step 480000 + 3 1.00005 3.82080e-06 1080 + 4 109.470 0.000393474 360 + 480000 1696.0335 -3342.1732 656.26238 -3998.4356 743.46194 17617.175 -22362.663 302.42092 148.14078 10739.837 1.0169695 + 481000 1699.7779 -3363.7094 671.08369 -4034.7931 769.1033 17553.912 -22360.967 309.25092 199.97573 10830.132 1.0084906 + 482000 1702.4983 -3445.3799 638.28805 -4083.6679 815.39306 17458.385 -22360.673 294.13793 618.65758 10691.47 1.0215702 + 483000 1706.2163 -3329.7663 668.04493 -3997.8113 758.76349 17599.058 -22360.671 307.85059 262.6979 10699.328 1.0208199 + 484000 1709.8447 -3364.4607 641.85498 -4006.3157 758.57615 17591.951 -22359.7 295.78166 507.85892 10625.944 1.0278698 + 485000 1713.5842 -3318.6061 660.94339 -3979.5495 772.97414 17605.295 -22361.826 304.57804 755.20972 10708.537 1.019942 + 486000 1717.4372 -3353.0321 678.73262 -4031.7648 773.20412 17552.718 -22360.183 312.77573 508.03752 10603.48 1.0300474 + 487000 1721.1298 -3357.5085 658.65555 -4016.164 747.04916 17595.052 -22361.26 303.52375 55.505412 10793.473 1.0119159 + 488000 1724.7837 -3351.2401 639.84512 -3991.0852 771.53392 17592.117 -22358.696 294.85547 401.28734 10879.114 1.00395 + 489000 1728.4832 -3373.4271 596.03983 -3969.467 796.1425 17590.246 -22358.885 274.66897 839.48922 10915.562 1.0005978 +SHAKE stats (type/ave/delta/count) on step 490000 + 3 0.999861 6.23127e-06 1080 + 4 109.470 0.000502104 360 + 490000 1732.1708 -3397.1454 648.08029 -4045.2257 724.06293 17586.722 -22359.848 298.65042 -1074.9061 10973.062 0.99535449 + 491000 1735.8659 -3368.6083 643.9512 -4012.5595 715.71358 17625.938 -22357.08 296.74764 -868.04427 11049.65 0.98845545 + 492000 1739.4685 -3346.7122 671.05051 -4017.7627 752.50126 17581.587 -22355.988 309.23563 -336.48875 10931.017 0.99918308 + 493000 1743.2102 -3385.1294 624.74625 -4009.8756 724.34624 17622.012 -22359.101 287.89755 -474.43111 10702.337 1.0205329 + 494000 1746.8867 -3361.285 664.03473 -4025.3197 804.24147 17529.776 -22361.674 306.0026 1786.3188 10379.575 1.0522673 + 495000 1750.6918 -3379.7129 634.38429 -4014.0972 765.23265 17578.873 -22362.407 292.33899 -183.92129 10913.822 1.0007573 + 496000 1754.4089 -3344.0955 668.84368 -4012.9392 771.59993 17573.416 -22359.684 308.21867 337.42818 10878.901 1.0039697 + 497000 1758.2169 -3316.168 646.18157 -3962.3495 698.97648 17695.335 -22359.708 297.77545 -814.79486 10939.151 0.99844012 + 498000 1761.8871 -3363.0834 667.44504 -4030.5284 733.67098 17595.644 -22362.444 307.57415 -153.20983 10723.964 1.0184748 + 499000 1765.5815 -3319.657 662.55476 -3982.2117 786.92118 17580.582 -22354.011 305.32059 808.714 10911.148 1.0010025 +SHAKE stats (type/ave/delta/count) on step 500000 + 3 1.00010 3.99787e-06 1080 + 4 109.470 0.000411012 360 + 500000 1769.2594 -3372.6604 650.54503 -4023.2054 773.53406 17559.64 -22358.402 299.78623 -341.66475 11255.189 0.97040456 +Loop time of 1769.26 on 12 procs for 500000 steps with 1089 atoms -Pair time (%) = 689.742 (51.7049) -Bond time (%) = 0.54065 (0.0405286) -Kspce time (%) = 241.033 (18.0684) -Neigh time (%) = 97.2736 (7.29189) -Comm time (%) = 133.147 (9.98104) -Outpt time (%) = 0.243532 (0.0182558) -Other time (%) = 172.019 (12.895) +Performance: 48.834 ns/day, 0.491 hours/ns, 282.604 timesteps/s +93.3% CPU use with 12 MPI tasks x 1 OpenMP threads -FFT time (% of Kspce) = 31.4709 (13.0567) -FFT Gflps 3d (1d only) = 4.09323 53.1566 +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 626.96 | 675.35 | 732.52 | 104.4 | 38.17 +Bond | 0.41163 | 0.79848 | 1.2905 | 31.1 | 0.05 +Kspace | 452.16 | 513.95 | 564.29 | 130.3 | 29.05 +Neigh | 104.04 | 104.28 | 104.52 | 1.3 | 5.89 +Comm | 154.72 | 184.65 | 233.03 | 229.9 | 10.44 +Output | 0.089768 | 0.098066 | 0.098956 | 0.8 | 0.01 +Modify | 188.26 | 259.51 | 296.05 | 276.9 | 14.67 +Other | | 30.62 | | | 1.73 -Nlocal: 136.125 ave 144 max 126 min -Histogram: 1 0 0 2 0 1 2 0 0 2 -Nghost: 4189.5 ave 4223 max 4158 min -Histogram: 2 1 0 0 2 0 0 0 1 2 -Neighs: 49605.1 ave 56794 max 44488 min -Histogram: 1 1 1 2 0 1 1 0 0 1 +Nlocal: 90.7500 ave 99 max 76 min +Histogram: 1 1 0 0 0 1 4 2 1 2 +Nghost: 3716.00 ave 3750 max 3667 min +Histogram: 1 0 0 1 1 2 3 3 0 1 +Neighs: 31364.8 ave 36289 max 27059 min +Histogram: 2 0 0 2 2 3 2 0 0 1 -Total # of neighbors = 396841 -Ave neighs/atom = 364.409 -Ave special neighs/atom = 2.04959 -Neighbor list builds = 41222 -Dangerous builds = 6588 +Total # of neighbors = 376377 +Ave neighs/atom = 345.61708 +Ave special neighs/atom = 2.0495868 +Neighbor list builds = 41293 +Dangerous builds = 6761 # write_restart restart.*.lmp write_data data.*.lmp +System init for write_data ... PPPM initialization ... - G vector (1/distance) = 0.267944 - grid = 12 12 12 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.30686501 + grid = 20 20 20 stencil order = 5 - estimated absolute RMS force accuracy = 0.0256392 - estimated relative force accuracy = 7.72117e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2197 288 + estimated absolute RMS force accuracy = 0.0026750428 + estimated relative force accuracy = 8.0558119e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 4046 800 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/coul/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Total wall time: 0:42:49 diff --git a/examples/USER/fep/CH4-CF4/bar10/bar10.fep b/examples/USER/fep/CH4-CF4/bar10/bar10.fep new file mode 100644 index 0000000000..00c1def6f9 --- /dev/null +++ b/examples/USER/fep/CH4-CF4/bar10/bar10.fep @@ -0,0 +1,5003 @@ +# Time-averaged data for fix FEP +# TimeStep c_FEP[1] c_FEP[2] +0 14.2343 4.27086e-11 +100 15.0532 1.08131e-11 +200 11.581 3.65954e-09 +300 13.6553 1.12809e-10 +400 12.5493 7.21158e-10 +500 11.0059 9.60259e-09 +600 12.2368 1.21812e-09 +700 12.6058 6.56001e-10 +800 12.783 4.87256e-10 +900 16.2772 1.38776e-12 +1000 13.4229 1.66594e-10 +1100 13.1014 2.8564e-10 +1200 12.4669 8.28059e-10 +1300 16.0706 1.96267e-12 +1400 10.4473 2.45067e-08 +1500 13.2128 2.3696e-10 +1600 11.8603 2.29065e-09 +1700 12.6867 5.72675e-10 +1800 11.524 4.02679e-09 +1900 13.0045 3.36054e-10 +2000 12.1057 1.51778e-09 +2100 13.5189 1.41815e-10 +2200 15.0706 1.05034e-11 +2300 14.7986 1.65759e-11 +2400 13.9365 7.03826e-11 +2500 12.3704 9.7357e-10 +2600 8.47663 6.68212e-07 +2700 11.9752 1.88912e-09 +2800 13.297 2.05744e-10 +2900 14.0154 6.16601e-11 +3000 15.7624 3.29136e-12 +3100 12.8149 4.61895e-10 +3200 16.4747 9.96499e-13 +3300 12.8378 4.44491e-10 +3400 13.8285 8.43603e-11 +3500 11.046 8.9774e-09 +3600 11.3469 5.41958e-09 +3700 11.8427 2.35922e-09 +3800 15.9062 2.58557e-12 +3900 9.66732 9.06801e-08 +4000 16.0004 2.20765e-12 +4100 12.3025 1.09108e-09 +4200 12.4574 8.41433e-10 +4300 12.8031 4.71117e-10 +4400 13.9979 6.34977e-11 +4500 14.447 2.98944e-11 +4600 15.1398 9.3519e-12 +4700 11.9657 1.91959e-09 +4800 15.964 2.34667e-12 +4900 12.2545 1.18256e-09 +5000 10.5161 2.18368e-08 +5100 14.9372 1.31372e-11 +5200 13.3438 1.90207e-10 +5300 16.5889 8.22719e-13 +5400 13.3197 1.98077e-10 +5500 17.5706 1.58524e-13 +5600 13.9393 7.00515e-11 +5700 13.2339 2.28728e-10 +5800 16.8088 5.6895e-13 +5900 16.5015 9.52615e-13 +6000 12.5434 7.28281e-10 +6100 13.4514 1.58795e-10 +6200 10.3163 3.05293e-08 +6300 12.7208 5.40841e-10 +6400 13.7437 9.7252e-11 +6500 16.6782 7.08306e-13 +6600 14.1742 4.72393e-11 +6700 14.361 3.45337e-11 +6800 11.8591 2.2954e-09 +6900 11.5706 3.72375e-09 +7000 16.5317 9.05553e-13 +7100 13.0552 3.08659e-10 +7200 16.6121 7.91281e-13 +7300 9.97623 5.40106e-08 +7400 11.2982 5.88062e-09 +7500 12.4457 8.58068e-10 +7600 10.2614 3.34753e-08 +7700 13.2465 2.23949e-10 +7800 9.40314 1.41241e-07 +7900 11.9826 1.86586e-09 +8000 15.508 5.04275e-12 +8100 13.3514 1.87808e-10 +8200 11.2362 6.52577e-09 +8300 10.9626 1.03264e-08 +8400 13.7105 1.02829e-10 +8500 12.4667 8.28313e-10 +8600 13.97 6.65342e-11 +8700 11.0686 8.64383e-09 +8800 11.7309 2.84605e-09 +8900 12.7654 5.01933e-10 +9000 13.0549 3.08826e-10 +9100 10.9226 1.10432e-08 +9200 11.4319 4.69922e-09 +9300 12.3172 1.06435e-09 +9400 11.3483 5.40653e-09 +9500 10.3486 2.89207e-08 +9600 11.5718 3.71647e-09 +9700 12.8668 4.2339e-10 +9800 13.0718 3.00211e-10 +9900 12.0373 1.70222e-09 +10000 14.0877 5.46182e-11 +10100 13.7531 9.57449e-11 +10200 13.0282 3.22984e-10 +10300 11.9872 1.85143e-09 +10400 7.33 4.57308e-06 +10500 13.5355 1.37923e-10 +10600 13.6224 1.19201e-10 +10700 12.3873 9.46296e-10 +10800 12.8833 4.11812e-10 +10900 12.8184 4.59166e-10 +11000 12.6042 6.57673e-10 +11100 14.0433 5.88422e-11 +11200 11.0105 9.52867e-09 +11300 13.0106 3.32644e-10 +11400 14.0831 5.5042e-11 +11500 12.1287 1.46024e-09 +11600 12.8283 4.51605e-10 +11700 14.1384 5.01679e-11 +11800 13.9741 6.60874e-11 +11900 10.6753 1.67204e-08 +12000 14.4684 2.88391e-11 +12100 10.0002 5.18784e-08 +12200 8.76681 4.10697e-07 +12300 10.9884 9.88823e-09 +12400 13.7907 8.98859e-11 +12500 10.853 1.24093e-08 +12600 17.4667 1.88712e-13 +12700 11.7131 2.93229e-09 +12800 12.1662 1.37127e-09 +12900 12.6282 6.31819e-10 +13000 13.0308 3.21583e-10 +13100 12.6655 5.93489e-10 +13200 12.7172 5.44127e-10 +13300 14.6397 2.16386e-11 +13400 12.8684 4.2228e-10 +13500 13.3317 1.9413e-10 +13600 15.0075 1.16758e-11 +13700 14.416 3.14903e-11 +13800 12.4572 8.41594e-10 +13900 10.6493 1.74644e-08 +14000 10.3602 2.83628e-08 +14100 12.1913 1.31478e-09 +14200 10.1325 4.15566e-08 +14300 14.0605 5.7171e-11 +14400 10.923 1.1035e-08 +14500 12.0989 1.53522e-09 +14600 13.7048 1.03818e-10 +14700 11.979 1.87712e-09 +14800 15.183 8.69788e-12 +14900 13.4375 1.62559e-10 +15000 16.1039 1.85607e-12 +15100 12.0437 1.68418e-09 +15200 15.2406 7.89702e-12 +15300 13.3155 1.99475e-10 +15400 14.1085 5.27439e-11 +15500 15.9981 2.2163e-12 +15600 12.3124 1.07295e-09 +15700 12.5759 6.89709e-10 +15800 12.7314 5.31345e-10 +15900 10.8203 1.31097e-08 +16000 12.2154 1.26273e-09 +16100 12.0466 1.67587e-09 +16200 12.3865 9.47579e-10 +16300 17.6886 1.30053e-13 +16400 14.8716 1.46645e-11 +16500 18.3459 4.31816e-14 +16600 14.1608 4.83127e-11 +16700 11.2656 6.21163e-09 +16800 14.3914 3.28147e-11 +16900 12.057 1.64698e-09 +17000 11.4192 4.80098e-09 +17100 13.3566 1.86185e-10 +17200 14.2158 4.40589e-11 +17300 17.9236 8.76957e-14 +17400 11.3909 5.03425e-09 +17500 15.8121 3.02773e-12 +17600 12.3832 9.52947e-10 +17700 15.8258 2.95913e-12 +17800 11.156 7.46449e-09 +17900 14.4731 2.86147e-11 +18000 10.5847 1.94648e-08 +18100 10.2476 3.42585e-08 +18200 12.2936 1.10736e-09 +18300 13.7149 1.02078e-10 +18400 12.4881 7.99086e-10 +18500 13.77 9.30649e-11 +18600 10.6531 1.7353e-08 +18700 17.7966 1.08502e-13 +18800 16.4275 1.0785e-12 +18900 12.2474 1.19656e-09 +19000 13.242 2.25622e-10 +19100 12.3459 1.01446e-09 +19200 13.9165 7.27869e-11 +19300 15.4222 5.82326e-12 +19400 14.4554 2.94741e-11 +19500 14.6118 2.2674e-11 +19600 12.581 6.8386e-10 +19700 9.38601 1.45359e-07 +19800 10.5079 2.21397e-08 +19900 11.9607 1.93571e-09 +20000 12.8171 4.60197e-10 +20100 12.8901 4.07178e-10 +20200 10.2086 3.65759e-08 +20300 11.8116 2.48557e-09 +20400 11.3036 5.82805e-09 +20500 10.6227 1.8261e-08 +20600 14.3488 3.52492e-11 +20700 13.0543 3.09153e-10 +20800 13.2265 2.31589e-10 +20900 14.7795 1.71151e-11 +21000 10.0153 5.05851e-08 +21100 13.8624 7.96959e-11 +21200 14.6835 2.01058e-11 +21300 12.0178 1.75878e-09 +21400 13.3473 1.89098e-10 +21500 14.8577 1.50108e-11 +21600 12.1971 1.30192e-09 +21700 11.6916 3.04002e-09 +21800 12.8467 4.3792e-10 +21900 12.4971 7.87208e-10 +22000 16.4565 1.02729e-12 +22100 13.6296 1.17776e-10 +22200 16.4725 1.00019e-12 +22300 12.1739 1.35371e-09 +22400 17.5792 1.5626e-13 +22500 14.2532 4.13781e-11 +22600 7.16295 6.05214e-06 +22700 13.956 6.81191e-11 +22800 15.4938 5.16422e-12 +22900 12.7012 5.58975e-10 +23000 15.6536 3.94981e-12 +23100 12.5432 7.28558e-10 +23200 13.5042 1.45356e-10 +23300 16.7709 6.06279e-13 +23400 15.7967 3.10718e-12 +23500 12.7934 4.78859e-10 +23600 13.9694 6.66055e-11 +23700 14.6341 2.18421e-11 +23800 13.8486 8.1571e-11 +23900 14.0802 5.53051e-11 +24000 14.5028 2.72231e-11 +24100 13.0165 3.29375e-10 +24200 12.9267 3.82893e-10 +24300 13.5374 1.37476e-10 +24400 13.1802 2.50297e-10 +24500 11.4964 4.21776e-09 +24600 13.8154 8.62391e-11 +24700 14.3307 3.6333e-11 +24800 13.4658 1.55005e-10 +24900 12.6899 5.69673e-10 +25000 11.6842 3.07767e-09 +25100 14.3425 3.56196e-11 +25200 14.3212 3.69199e-11 +25300 15.2802 7.38997e-12 +25400 13.0653 3.03469e-10 +25500 16.7346 6.44339e-13 +25600 14.5342 2.58254e-11 +25700 15.3564 6.50253e-12 +25800 12.6579 6.01068e-10 +25900 10.3301 2.98325e-08 +26000 20.0167 2.61922e-15 +26100 9.86597 6.49823e-08 +26200 15.0345 1.11584e-11 +26300 11.706 2.96745e-09 +26400 13.3625 1.84343e-10 +26500 8.14164 1.17205e-06 +26600 12.6475 6.11602e-10 +26700 12.2936 1.10747e-09 +26800 12.5674 6.99634e-10 +26900 13.5884 1.26212e-10 +27000 13.7866 9.05028e-11 +27100 12.7189 5.42637e-10 +27200 10.3578 2.84802e-08 +27300 9.78406 7.45542e-08 +27400 12.1178 1.48714e-09 +27500 13.0802 2.96001e-10 +27600 12.1162 1.49128e-09 +27700 16.5234 9.18258e-13 +27800 11.3099 5.76692e-09 +27900 13.545 1.35726e-10 +28000 13.5903 1.25804e-10 +28100 12.3845 9.50729e-10 +28200 13.0198 3.27533e-10 +28300 11.1855 7.10519e-09 +28400 13.007 3.34665e-10 +28500 12.4458 8.57958e-10 +28600 13.9167 7.27671e-11 +28700 11.4611 4.47493e-09 +28800 9.5488 1.10624e-07 +28900 12.5579 7.10889e-10 +29000 12.3632 9.85387e-10 +29100 14.1978 4.54082e-11 +29200 14.719 1.89417e-11 +29300 14.9128 1.36867e-11 +29400 11.8217 2.4438e-09 +29500 13.4808 1.51171e-10 +29600 12.3655 9.81534e-10 +29700 16.3407 1.2475e-12 +29800 12.394 9.35708e-10 +29900 14.2994 3.82935e-11 +30000 13.6872 1.06925e-10 +30100 12.4618 8.35153e-10 +30200 12.4267 8.8576e-10 +30300 11.7385 2.80984e-09 +30400 10.3458 2.90573e-08 +30500 13.0049 3.35831e-10 +30600 11.2606 6.26407e-09 +30700 14.0061 6.26342e-11 +30800 13.6467 1.14436e-10 +30900 13.2753 2.13364e-10 +31000 13.6254 1.18599e-10 +31100 12.5696 6.97039e-10 +31200 11.4166 4.82177e-09 +31300 12.4472 8.55918e-10 +31400 14.6211 2.23234e-11 +31500 12.9811 3.49547e-10 +31600 11.8947 2.16236e-09 +31700 14.66 2.0913e-11 +31800 12.778 4.91361e-10 +31900 13.7302 9.94796e-11 +32000 13.6195 1.19784e-10 +32100 12.1261 1.4667e-09 +32200 11.6024 3.53072e-09 +32300 11.919 2.07592e-09 +32400 13.3531 1.87264e-10 +32500 13.647 1.14389e-10 +32600 14.5289 2.60579e-11 +32700 12.0731 1.60305e-09 +32800 13.341 1.91115e-10 +32900 11.3853 5.08169e-09 +33000 11.2403 6.4811e-09 +33100 11.6427 3.29951e-09 +33200 12.5628 7.05048e-10 +33300 13.8614 7.98335e-11 +33400 13.7602 9.46053e-11 +33500 13.0182 3.28425e-10 +33600 10.8276 1.29507e-08 +33700 10.5096 2.20746e-08 +33800 11.5723 3.71316e-09 +33900 11.8209 2.44718e-09 +34000 12.3198 1.05976e-09 +34100 13.8364 8.32572e-11 +34200 14.3537 3.49609e-11 +34300 13.9298 7.11809e-11 +34400 13.2453 2.24409e-10 +34500 12.7077 5.52937e-10 +34600 12.0502 1.6659e-09 +34700 10.334 2.96382e-08 +34800 13.8162 8.61168e-11 +34900 11.1987 6.94931e-09 +35000 11.9091 2.11058e-09 +35100 12.922 3.85973e-10 +35200 14.4931 2.76682e-11 +35300 12.415 9.03386e-10 +35400 14.4435 3.00692e-11 +35500 11.1763 7.21493e-09 +35600 13.9591 6.7763e-11 +35700 8.78491 3.98415e-07 +35800 18.2378 5.17679e-14 +35900 14.5678 2.44129e-11 +36000 13.5796 1.2808e-10 +36100 14.2128 4.42823e-11 +36200 13.6765 1.08863e-10 +36300 13.4145 1.68959e-10 +36400 13.6532 1.13204e-10 +36500 12.1181 1.48656e-09 +36600 11.576 3.6903e-09 +36700 13.742 9.75409e-11 +36800 15.4043 6.00118e-12 +36900 10.6998 1.6046e-08 +37000 12.5736 6.92307e-10 +37100 10.7606 1.4491e-08 +37200 14.5357 2.57612e-11 +37300 11.7835 2.60565e-09 +37400 13.558 1.32795e-10 +37500 12.1048 1.51999e-09 +37600 14.7053 1.93842e-11 +37700 16.0293 2.10345e-12 +37800 13.7173 1.01656e-10 +37900 13.8303 8.41054e-11 +38000 11.0599 8.77065e-09 +38100 12.4186 8.97963e-10 +38200 13.9858 6.48027e-11 +38300 15.1787 8.76129e-12 +38400 14.366 3.42474e-11 +38500 9.77858 7.52426e-08 +38600 13.3057 2.02781e-10 +38700 12.2048 1.28523e-09 +38800 15.5311 4.85102e-12 +38900 12.5399 7.32583e-10 +39000 12.6162 6.44636e-10 +39100 17.6544 1.37744e-13 +39200 14.1041 5.31357e-11 +39300 17.0363 3.88424e-13 +39400 14.2577 4.10693e-11 +39500 13.6062 1.22486e-10 +39600 13.614 1.20896e-10 +39700 12.3315 1.03912e-09 +39800 14.2647 4.05874e-11 +39900 13.5361 1.37779e-10 +40000 10.2972 3.15272e-08 +40100 13.8191 8.57043e-11 +40200 13.6736 1.09404e-10 +40300 15.2452 7.83591e-12 +40400 13.4522 1.58584e-10 +40500 12.8001 4.73535e-10 +40600 10.6652 1.70056e-08 +40700 11.4946 4.23004e-09 +40800 11.0181 9.40747e-09 +40900 13.6379 1.16154e-10 +41000 15.3292 6.80702e-12 +41100 13.9841 6.4989e-11 +41200 13.2129 2.36941e-10 +41300 14.958 1.26874e-11 +41400 12.853 4.33318e-10 +41500 13.2816 2.11149e-10 +41600 13.3166 1.991e-10 +41700 12.7587 5.07548e-10 +41800 15.7291 3.48012e-12 +41900 12.3914 9.39834e-10 +42000 14.3133 3.7408e-11 +42100 14.1935 4.57394e-11 +42200 13.1557 2.60791e-10 +42300 14.7849 1.69616e-11 +42400 14.2494 4.16443e-11 +42500 14.0897 5.44339e-11 +42600 15.0151 1.15281e-11 +42700 13.9454 6.93445e-11 +42800 14.9234 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+472000 10.2096 3.65125e-08 +472100 12.2564 1.17876e-09 +472200 13.925 7.17586e-11 +472300 13.6338 1.16956e-10 +472400 9.90941 6.0416e-08 +472500 12.5165 7.61919e-10 +472600 12.7293 5.33234e-10 +472700 13.5428 1.3623e-10 +472800 14.6261 2.21376e-11 +472900 11.3788 5.13725e-09 +473000 12.3104 1.07658e-09 +473100 13.0135 3.31013e-10 +473200 7.60612 2.87782e-06 +473300 14.036 5.95625e-11 +473400 12.6353 6.24241e-10 +473500 12.2896 1.11487e-09 +473600 10.6081 1.87148e-08 +473700 13.8041 8.7895e-11 +473800 11.9323 2.03008e-09 +473900 10.4162 2.58214e-08 +474000 11.9125 2.09878e-09 +474100 15.5127 5.00304e-12 +474200 9.36469 1.50652e-07 +474300 11.1347 7.73606e-09 +474400 9.57029 1.06708e-07 +474500 14.3789 3.3512e-11 +474600 12.2592 1.17318e-09 +474700 14.9895 1.20328e-11 +474800 12.5996 6.62798e-10 +474900 12.0583 1.64335e-09 +475000 14.9866 1.20923e-11 +475100 14.4187 3.13475e-11 +475200 12.2775 1.13764e-09 +475300 14.5166 2.65989e-11 +475400 14.0545 5.77475e-11 +475500 15.5448 4.74055e-12 +475600 13.1896 2.46376e-10 +475700 13.1706 2.54352e-10 +475800 12.3471 1.01228e-09 +475900 9.5921 1.02874e-07 +476000 12.2552 1.18103e-09 +476100 10.2451 3.44046e-08 +476200 12.4405 8.6551e-10 +476300 11.6654 3.17645e-09 +476400 12.2898 1.11443e-09 +476500 13.8331 8.37126e-11 +476600 14.5013 2.72917e-11 +476700 12.3865 9.47662e-10 +476800 11.6548 3.23353e-09 +476900 13.7152 1.02031e-10 +477000 15.5294 4.86504e-12 +477100 11.7257 2.87107e-09 +477200 12.1765 1.34771e-09 +477300 13.7813 9.13174e-11 +477400 15.4357 5.69282e-12 +477500 11.3971 4.98164e-09 +477600 15.2262 8.08969e-12 +477700 12.329 1.04362e-09 +477800 16.2218 1.52289e-12 +477900 13.9131 7.32005e-11 +478000 14.0938 5.40641e-11 +478100 14.731 1.85648e-11 +478200 12.4018 9.23679e-10 +478300 13.87 7.86941e-11 +478400 12.1579 1.39051e-09 +478500 11.5659 3.75373e-09 +478600 10.5261 2.14731e-08 +478700 12.4926 7.93117e-10 +478800 12.0917 1.5538e-09 +478900 13.1391 2.68128e-10 +479000 10.7258 1.5361e-08 +479100 15.5515 4.68786e-12 +479200 11.5101 4.12179e-09 +479300 13.0056 3.35438e-10 +479400 10.1089 4.32334e-08 +479500 14.336 3.60147e-11 +479600 11.1006 8.19232e-09 +479700 13.498 1.46861e-10 +479800 12.3225 1.05497e-09 +479900 14.5987 2.31783e-11 +480000 15.1603 9.03629e-12 +480100 12.6154 6.45462e-10 +480200 13.2622 2.1811e-10 +480300 13.3127 2.00399e-10 +480400 12.2202 1.25246e-09 +480500 11.2695 6.17135e-09 +480600 14.0955 5.39101e-11 +480700 14.3142 3.73529e-11 +480800 12.3854 9.4941e-10 +480900 13.4814 1.51004e-10 +481000 12.0765 1.59389e-09 +481100 12.7766 4.92587e-10 +481200 14.3456 3.54349e-11 +481300 12.832 4.48879e-10 +481400 13.8939 7.55999e-11 +481500 15.8715 2.74077e-12 +481600 20.1362 2.14328e-15 +481700 13.012 3.31895e-10 +481800 12.3163 1.06611e-09 +481900 8.66307 4.88755e-07 +482000 13.2564 2.20265e-10 +482100 13.4729 1.5319e-10 +482200 14.415 3.15454e-11 +482300 15.9006 2.61026e-12 +482400 13.899 7.49536e-11 +482500 15.0015 1.17931e-11 +482600 12.558 7.10722e-10 +482700 14.0237 6.08027e-11 +482800 13.628 1.18091e-10 +482900 13.57 1.30166e-10 +483000 12.2974 1.10032e-09 +483100 10.9669 1.0252e-08 +483200 10.4139 2.59201e-08 +483300 12.3166 1.06551e-09 +483400 11.5195 4.05719e-09 +483500 12.5869 6.77069e-10 +483600 12.3805 9.57264e-10 +483700 15.2045 8.39019e-12 +483800 13.937 7.0325e-11 +483900 9.97279 5.4323e-08 +484000 12.0358 1.70638e-09 +484100 10.1765 3.86002e-08 +484200 15.928 2.49278e-12 +484300 16.518 9.26679e-13 +484400 14.1703 4.75538e-11 +484500 13.239 2.26765e-10 +484600 12.5185 7.59362e-10 +484700 11.2127 6.78803e-09 +484800 12.5083 7.72558e-10 +484900 11.7761 2.63811e-09 +485000 13.1604 2.58743e-10 +485100 10.4119 2.60077e-08 +485200 11.5915 3.5956e-09 +485300 25.5507 2.43616e-19 +485400 14.7272 1.86827e-11 +485500 13.9718 6.63385e-11 +485600 15.1717 8.86475e-12 +485700 14.7445 1.81509e-11 +485800 10.5873 1.93784e-08 +485900 14.3516 3.50825e-11 +486000 14.1134 5.2311e-11 +486100 13.5954 1.24725e-10 +486200 13.9875 6.46139e-11 +486300 12.1096 1.50784e-09 +486400 12.835 4.46563e-10 +486500 13.8676 7.90063e-11 +486600 9.4027 1.41345e-07 +486700 12.2022 1.29089e-09 +486800 16.3098 1.31389e-12 +486900 14.3021 3.81215e-11 +487000 13.1326 2.7111e-10 +487100 13.807 8.74673e-11 +487200 14.3983 3.24379e-11 +487300 13.1165 2.78505e-10 +487400 13.073 2.99569e-10 +487500 12.3121 1.0736e-09 +487600 17.1336 3.29942e-13 +487700 14.1816 4.66591e-11 +487800 12.8266 4.52936e-10 +487900 14.9112 1.37234e-11 +488000 11.6825 3.08672e-09 +488100 15.8649 2.77134e-12 +488200 16.1193 1.80867e-12 +488300 13.3457 1.89624e-10 +488400 14.3532 3.49891e-11 +488500 12.6365 6.23009e-10 +488600 8.89284 3.32438e-07 +488700 14.1181 5.19036e-11 +488800 14.1709 4.75031e-11 +488900 13.9966 6.36322e-11 +489000 12.6196 6.40955e-10 +489100 12.3619 9.87529e-10 +489200 11.6765 3.11776e-09 +489300 11.3668 5.24162e-09 +489400 13.3789 1.79336e-10 +489500 11.4675 4.42731e-09 +489600 14.6139 2.2593e-11 +489700 9.74579 7.94961e-08 +489800 14.2653 4.05473e-11 +489900 15.47 5.37481e-12 +490000 13.3898 1.76087e-10 +490100 11.0426 9.02864e-09 +490200 14.5011 2.7301e-11 +490300 14.4506 2.97152e-11 +490400 13.7296 9.95904e-11 +490500 14.0052 6.27285e-11 +490600 11.2309 6.58395e-09 +490700 13.0068 3.34797e-10 +490800 12.2981 1.09907e-09 +490900 15.8197 2.98961e-12 +491000 14.4199 3.12855e-11 +491100 12.4428 8.62196e-10 +491200 12.4385 8.6842e-10 +491300 14.1998 4.52572e-11 +491400 9.99494 5.23411e-08 +491500 14.8034 1.64417e-11 +491600 25.0411 5.72774e-19 +491700 9.99288 5.25227e-08 +491800 10.4293 2.52573e-08 +491900 14.9951 1.192e-11 +492000 10.9268 1.09655e-08 +492100 13.2798 2.11764e-10 +492200 10.4077 2.61929e-08 +492300 13.2547 2.20885e-10 +492400 9.56726 1.07251e-07 +492500 11.3491 5.39997e-09 +492600 15.4018 6.0258e-12 +492700 14.4867 2.79671e-11 +492800 10.9852 9.9409e-09 +492900 13.3868 1.76974e-10 +493000 15.6013 4.31205e-12 +493100 14.0489 5.82884e-11 +493200 14.6135 2.26087e-11 +493300 11.6439 3.2929e-09 +493400 13.8881 7.63409e-11 +493500 13.789 9.01453e-11 +493600 12.1241 1.47154e-09 +493700 12.3309 1.0403e-09 +493800 14.1108 5.25437e-11 +493900 13.1342 2.70366e-10 +494000 14.5346 2.58086e-11 +494100 11.5736 3.70538e-09 +494200 12.7006 5.59549e-10 +494300 12.0926 1.55142e-09 +494400 11.1698 7.29469e-09 +494500 14.2425 4.21298e-11 +494600 14.9571 1.27055e-11 +494700 13.464 1.55497e-10 +494800 14.7517 1.79319e-11 +494900 13.7953 8.92017e-11 +495000 14.0274 6.04278e-11 +495100 11.9952 1.82691e-09 +495200 11.7659 2.68382e-09 +495300 15.8745 2.72676e-12 +495400 11.4113 4.86428e-09 +495500 14.0405 5.91226e-11 +495600 14.3165 3.7208e-11 +495700 13.3051 2.02971e-10 +495800 11.8857 2.19494e-09 +495900 12.5284 7.46841e-10 +496000 13.553 1.33931e-10 +496100 13.9624 6.73916e-11 +496200 11.7261 2.86911e-09 +496300 13.1702 2.54516e-10 +496400 12.3507 1.00635e-09 +496500 14.0984 5.36476e-11 +496600 13.6301 1.17668e-10 +496700 11.8523 2.32143e-09 +496800 12.9844 3.47609e-10 +496900 10.7852 1.39037e-08 +497000 13.5554 1.33382e-10 +497100 10.6739 1.67594e-08 +497200 14.5496 2.51663e-11 +497300 14.7804 1.70879e-11 +497400 13.6256 1.1856e-10 +497500 13.9456 6.93164e-11 +497600 11.0053 9.61243e-09 +497700 14.5779 2.39993e-11 +497800 11.2655 6.21198e-09 +497900 12.1097 1.50762e-09 +498000 8.86188 3.50157e-07 +498100 11.2227 6.67528e-09 +498200 12.8979 4.01852e-10 +498300 12.5363 7.37088e-10 +498400 14.9228 1.34576e-11 +498500 12.7468 5.17784e-10 +498600 13.4755 1.52518e-10 +498700 10.823 1.30501e-08 +498800 13.5448 1.35776e-10 +498900 12.3468 1.01295e-09 +499000 12.1933 1.31027e-09 +499100 13.5151 1.42716e-10 +499200 11.8523 2.32169e-09 +499300 12.3421 1.02092e-09 +499400 12.4579 8.40725e-10 +499500 11.5835 3.64444e-09 +499600 13.4534 1.5828e-10 +499700 10.823 1.30496e-08 +499800 11.3326 5.55127e-09 +499900 14.9441 1.29851e-11 +500000 13.4212 1.67065e-10 diff --git a/examples/USER/fep/CH4-CF4/bar10/in.bar10.lmp b/examples/USER/fep/CH4-CF4/bar10/in.bar10.lmp index c00a838c46..8ebe6bfe81 100644 --- a/examples/USER/fep/CH4-CF4/bar10/in.bar10.lmp +++ b/examples/USER/fep/CH4-CF4/bar10/in.bar10.lmp @@ -32,28 +32,24 @@ pair_coeff 4 4 lj/cut/coul/long 0.0000 1.0000 # Hw Hw pair_coeff 4 5 lj/cut/coul/long 0.0000 1.7792 # Hw Ow pair_coeff 5 5 lj/cut/coul/long 0.1554 3.1655 # Ow Ow -variable nsteps equal 500000 -variable nprint equal ${nsteps}/500 -variable ndump equal ${nsteps}/100 -# variable nrestart equal ${nsteps}/10 - variable temp equal 300.0 variable press equal 1.0 neighbor 2.0 bin -timestep 2.0 +timestep 1.0 velocity all create ${temp} 12345 -thermo_style multi -thermo ${nprint} +fix SHAKE all shake 0.0001 20 0 b 3 a 4 -fix fSHAKE all shake 0.0001 20 ${nprint} b 3 a 4 +fix NPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 -fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 +thermo_style custom step cpu etotal ke pe evdwl ecoul elong temp press vol density +thermo 1000 run 200000 + reset_timestep 0 variable dlambda equal 1.0 @@ -62,28 +58,19 @@ variable dqC equal -0.24*v_dlambda+0.48*(1.0-v_dlambda) variable dqH equal 0.06*v_dlambda variable dqF equal -0.12*(1.0-v_dlambda) -compute cFEP all fep ${temp} & +compute FEP all fep ${temp} & pair lj/cut/coul/long/soft lambda 2 4*5 v_dlambda & pair lj/cut/coul/long/soft lambda 3 4*5 v_minusdl & atom charge 1 v_dqC & atom charge 2 v_dqH & atom charge 3 v_dqF -fix fFEP all ave/time 1 1 100 c_cFEP[1] c_cFEP[2] file bar10.lmp +fix FEP all ave/time 1 1 100 c_FEP[1] c_FEP[2] file bar10.fep +dump TRAJ all custom 5000 dump.lammpstrj id mol type element xu yu zu +dump_modify TRAJ element C H F H O -# compute cRDF all rdf 100 1 1 -# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector - -# compute cMSD all msd -# fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps - -dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz -dump_modify dCONF element C H F H O - -# restart ${nrestart} restart.*.lmp - -run ${nsteps} +run 500000 # write_restart restart.*.lmp write_data data.*.lmp diff --git a/examples/USER/fep/CH4-CF4/bar10/log.lammps b/examples/USER/fep/CH4-CF4/bar10/log.lammps index b3f7a23d12..e2f60b8b70 100644 --- a/examples/USER/fep/CH4-CF4/bar10/log.lammps +++ b/examples/USER/fep/CH4-CF4/bar10/log.lammps @@ -1,4 +1,6 @@ -LAMMPS (11 Nov 2013) +LAMMPS (29 Oct 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # created by fftool units real @@ -10,23 +12,34 @@ angle_style harmonic special_bonds lj/coul 0.0 0.0 0.5 read_data data.1.lmp - 1 = max bonds/atom - 28 = max angles/atom - orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438) - 2 by 2 by 2 MPI processor grid +Reading data file ... + orthogonal box = (-13.443762 -13.443762 -13.443762) to (13.443762 13.443762 13.443762) + 2 by 2 by 3 MPI processor grid + reading atoms ... 1089 atoms + scanning bonds ... + 1 = max bonds/atom + scanning angles ... + 28 = max angles/atom + reading bonds ... 728 bonds + reading angles ... 388 angles - 8 = max # of 1-2 neighbors - 7 = max # of 1-3 neighbors - 7 = max # of 1-4 neighbors - 8 = max # of special neighbors +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0.5 + special bond factors coul: 0 0 0.5 + 8 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 7 = max # of 1-4 neighbors + 8 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.016 seconds # read_restart restart.*.lmp # reset_timestep 0 pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0 pair_modify tail yes -kspace_style pppm 1.0e-4 +kspace_style pppm 1.0e-5 pair_coeff 1 1 none # CF-C CF-C pair_coeff 1 2 none # CF-C HD- @@ -44,13 +57,6 @@ pair_coeff 4 4 lj/cut/coul/long 0.0000 1.0000 # Hw Hw pair_coeff 4 5 lj/cut/coul/long 0.0000 1.7792 # Hw Ow pair_coeff 5 5 lj/cut/coul/long 0.1554 3.1655 # Ow Ow -variable nsteps equal 500000 -variable nprint equal ${nsteps}/500 -variable nprint equal 500000/500 -variable ndump equal ${nsteps}/100 -variable ndump equal 500000/100 -# variable nrestart equal ${nsteps}/10 - variable temp equal 300.0 variable press equal 1.0 @@ -61,1867 +67,350 @@ timestep 2.0 velocity all create ${temp} 12345 velocity all create 300 12345 -thermo_style multi -thermo ${nprint} +fix SHAKE all shake 0.0001 20 10000 b 3 a 4 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 360 = # of frozen angles + find clusters CPU = 0.001 seconds + +fix NPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 +fix NPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500 +fix NPT all npt temp 300 300 100 iso ${press} ${press} 500 +fix NPT all npt temp 300 300 100 iso 1 ${press} 500 +fix NPT all npt temp 300 300 100 iso 1 1 500 + +thermo_style custom step cpu etotal ke pe evdwl ecoul elong temp press vol density thermo 1000 -fix fSHAKE all shake 0.0001 20 ${nprint} b 3 a 4 -fix fSHAKE all shake 0.0001 20 1000 b 3 a 4 - 0 = # of size 2 clusters - 0 = # of size 3 clusters - 0 = # of size 4 clusters - 360 = # of frozen angles - -fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 300 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 300 100 iso 1 ${press} 500 -fix fNPT all npt temp 300 300 100 iso 1 1 500 - run 200000 PPPM initialization ... - G vector (1/distance) = 0.270213 - grid = 15 15 15 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.30693002 + grid = 24 24 24 stencil order = 5 - estimated absolute RMS force accuracy = 0.0169198 - estimated relative force accuracy = 5.09535e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2744 512 -SHAKE stats (type/ave/delta) on step 0 - 3 1 1.80042e-05 - 4 109.47 0.00132295 -Memory usage per processor = 9.96558 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = 781.8892 KinEng = 972.9364 Temp = 448.3516 -PotEng = -191.0472 E_bond = 0.0000 E_angle = 0.1880 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -201.6450 -E_coul = 19444.9028 E_long = -19434.4930 Press = 1337.1091 -Volume = 19438.0383 -SHAKE stats (type/ave/delta) on step 1000 - 3 0.999979 4.83943e-06 - 4 109.47 0.000411401 ----------------- Step 1000 ----- CPU = 2.7195 (sec) ---------------- -TotEng = -3359.2977 KinEng = 634.3690 Temp = 292.3320 -PotEng = -3993.6667 E_bond = 0.1676 E_angle = 0.4776 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.3729 -E_coul = 14907.3367 E_long = -19660.0215 Press = -194.8956 -Volume = 11599.5087 -SHAKE stats (type/ave/delta) on step 2000 - 3 1.00001 4.78855e-06 - 4 109.47 0.000611646 ----------------- Step 2000 ----- CPU = 5.6957 (sec) ---------------- -TotEng = -3312.3245 KinEng = 660.9496 Temp = 304.5809 -PotEng = -3973.2741 E_bond = 0.4488 E_angle = 2.7397 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8672 -E_coul = 14919.7742 E_long = -19659.1039 Press = 515.4112 -Volume = 10911.7879 -SHAKE stats (type/ave/delta) on step 3000 - 3 1.00008 4.95417e-06 - 4 109.47 0.00052802 ----------------- Step 3000 ----- CPU = 8.7564 (sec) ---------------- -TotEng = -3322.2583 KinEng = 673.6406 Temp = 310.4292 -PotEng = -3995.8990 E_bond = 0.9807 E_angle = 3.6333 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.7398 -E_coul = 14919.4990 E_long = -19658.7518 Press = -160.0809 -Volume = 10904.8340 -SHAKE stats (type/ave/delta) on step 4000 - 3 1.00001 3.90545e-06 - 4 109.47 0.000358856 ----------------- Step 4000 ----- CPU = 11.8341 (sec) ---------------- -TotEng = -3360.9800 KinEng = 656.2075 Temp = 302.3956 -PotEng = -4017.1875 E_bond = 0.7205 E_angle = 2.6968 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.5175 -E_coul = 14926.8384 E_long = -19658.9606 Press = -1217.1243 -Volume = 11085.0642 -SHAKE stats (type/ave/delta) on step 5000 - 3 0.999981 6.14132e-06 - 4 109.47 0.000584569 ----------------- Step 5000 ----- CPU = 14.9218 (sec) ---------------- -TotEng = -3374.0008 KinEng = 628.4450 Temp = 289.6020 -PotEng = -4002.4457 E_bond = 0.7254 E_angle = 0.8758 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 825.9974 -E_coul = 14829.3481 E_long = -19659.3925 Press = 1468.1582 -Volume = 10910.6480 -SHAKE stats (type/ave/delta) on step 6000 - 3 0.999989 1.24549e-05 - 4 109.47 0.000996146 ----------------- Step 6000 ----- CPU = 17.9880 (sec) ---------------- -TotEng = -3354.0121 KinEng = 643.3572 Temp = 296.4739 -PotEng = -3997.3693 E_bond = 0.3639 E_angle = 1.2765 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2186 -E_coul = 14920.9515 E_long = -19658.1798 Press = -192.8495 -Volume = 10924.6964 -SHAKE stats (type/ave/delta) on step 7000 - 3 1 5.61872e-06 - 4 109.47 0.000519908 ----------------- Step 7000 ----- CPU = 21.0901 (sec) ---------------- -TotEng = -3375.4753 KinEng = 643.9825 Temp = 296.7621 -PotEng = -4019.4578 E_bond = 0.4190 E_angle = 2.2450 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1543 -E_coul = 14892.2435 E_long = -19657.5196 Press = -434.1756 -Volume = 10996.9982 -SHAKE stats (type/ave/delta) on step 8000 - 3 1.00001 6.27828e-06 - 4 109.47 0.000656362 ----------------- Step 8000 ----- CPU = 24.1788 (sec) ---------------- -TotEng = -3411.6728 KinEng = 664.3406 Temp = 306.1435 -PotEng = -4076.0134 E_bond = 0.1564 E_angle = 1.4055 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.6333 -E_coul = 14787.1409 E_long = -19660.3494 Press = 749.9074 -Volume = 10717.8647 -SHAKE stats (type/ave/delta) on step 9000 - 3 0.999989 4.14681e-06 - 4 109.47 0.000396333 ----------------- Step 9000 ----- CPU = 27.3185 (sec) ---------------- -TotEng = -3405.9333 KinEng = 661.9407 Temp = 305.0376 -PotEng = -4067.8740 E_bond = 0.4537 E_angle = 2.1224 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.5471 -E_coul = 14819.5914 E_long = -19659.5887 Press = 416.2354 -Volume = 10636.7096 -SHAKE stats (type/ave/delta) on step 10000 - 3 0.999977 1.24804e-05 - 4 109.47 0.00172237 ----------------- Step 10000 ----- CPU = 30.4208 (sec) ---------------- -TotEng = -3369.7978 KinEng = 643.8602 Temp = 296.7057 -PotEng = -4013.6580 E_bond = 0.7087 E_angle = 0.7189 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.3908 -E_coul = 14846.5287 E_long = -19659.0051 Press = 1186.7676 -Volume = 10743.0165 -SHAKE stats (type/ave/delta) on step 11000 - 3 0.99991 5.13078e-06 - 4 109.47 0.000419065 ----------------- Step 11000 ----- CPU = 33.5270 (sec) ---------------- -TotEng = -3354.8445 KinEng = 653.1016 Temp = 300.9644 -PotEng = -4007.9461 E_bond = 0.4789 E_angle = 1.5895 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.0392 -E_coul = 14897.6793 E_long = -19660.7331 Press = 248.2972 -Volume = 10778.4171 -SHAKE stats (type/ave/delta) on step 12000 - 3 0.999909 4.34885e-06 - 4 109.47 0.000388002 ----------------- Step 12000 ----- CPU = 36.4861 (sec) ---------------- -TotEng = -3376.4589 KinEng = 660.1333 Temp = 304.2047 -PotEng = -4036.5922 E_bond = 0.1755 E_angle = 3.2604 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1745 -E_coul = 14897.2442 E_long = -19658.4468 Press = -688.8358 -Volume = 10730.8393 -SHAKE stats (type/ave/delta) on step 13000 - 3 0.999954 5.84195e-06 - 4 109.47 0.000605231 ----------------- Step 13000 ----- CPU = 39.4102 (sec) ---------------- -TotEng = -3481.7363 KinEng = 625.6259 Temp = 288.3029 -PotEng = -4107.3622 E_bond = 0.9081 E_angle = 1.3961 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 813.3711 -E_coul = 14738.6114 E_long = -19661.6489 Press = 814.2649 -Volume = 10689.2075 -SHAKE stats (type/ave/delta) on step 14000 - 3 1.00011 6.53891e-06 - 4 109.47 0.000633106 ----------------- Step 14000 ----- CPU = 42.3196 (sec) ---------------- -TotEng = -3392.1222 KinEng = 632.4190 Temp = 291.4333 -PotEng = -4024.5412 E_bond = 0.6810 E_angle = 2.1256 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4853 -E_coul = 14890.9763 E_long = -19658.8094 Press = -470.6538 -Volume = 11003.4069 -SHAKE stats (type/ave/delta) on step 15000 - 3 1.00005 1.00133e-05 - 4 109.47 0.000728749 ----------------- Step 15000 ----- CPU = 45.1702 (sec) ---------------- -TotEng = -3359.0639 KinEng = 657.7848 Temp = 303.1225 -PotEng = -4016.8487 E_bond = 0.4738 E_angle = 0.9952 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.1998 -E_coul = 14861.9066 E_long = -19661.4241 Press = 509.2130 -Volume = 10993.0681 -SHAKE stats (type/ave/delta) on step 16000 - 3 0.999949 7.59169e-06 - 4 109.47 0.000591131 ----------------- Step 16000 ----- CPU = 48.1019 (sec) ---------------- -TotEng = -3385.3242 KinEng = 663.6198 Temp = 305.8114 -PotEng = -4048.9440 E_bond = 1.3479 E_angle = 1.5583 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.2929 -E_coul = 14831.2636 E_long = -19659.4068 Press = 309.2336 -Volume = 10754.2707 -SHAKE stats (type/ave/delta) on step 17000 - 3 0.999951 7.44119e-06 - 4 109.47 0.000803376 ----------------- Step 17000 ----- CPU = 50.8940 (sec) ---------------- -TotEng = -3369.3847 KinEng = 671.1181 Temp = 309.2668 -PotEng = -4040.5029 E_bond = 0.2251 E_angle = 0.8086 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.9414 -E_coul = 14817.0096 E_long = -19659.4875 Press = 752.6288 -Volume = 10871.7853 -SHAKE stats (type/ave/delta) on step 18000 - 3 0.999952 5.52828e-06 - 4 109.47 0.00048863 ----------------- Step 18000 ----- CPU = 53.7277 (sec) ---------------- -TotEng = -3423.0823 KinEng = 615.0580 Temp = 283.4330 -PotEng = -4038.1403 E_bond = 0.6003 E_angle = 2.6786 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.0892 -E_coul = 14830.5545 E_long = -19660.0629 Press = 663.2937 -Volume = 10693.0531 -SHAKE stats (type/ave/delta) on step 19000 - 3 0.999997 4.13588e-06 - 4 109.47 0.000372481 ----------------- Step 19000 ----- CPU = 56.5586 (sec) ---------------- -TotEng = -3422.5265 KinEng = 630.2551 Temp = 290.4362 -PotEng = -4052.7816 E_bond = 0.7537 E_angle = 2.3380 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.5172 -E_coul = 14859.2657 E_long = -19660.6563 Press = -474.5220 -Volume = 10913.3813 -SHAKE stats (type/ave/delta) on step 20000 - 3 0.999948 1.20785e-05 - 4 109.47 0.00111824 ----------------- Step 20000 ----- CPU = 59.4477 (sec) ---------------- -TotEng = -3353.2953 KinEng = 640.2041 Temp = 295.0209 -PotEng = -3993.4993 E_bond = 0.5057 E_angle = 1.6210 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.5263 -E_coul = 14880.5457 E_long = -19660.6980 Press = 1211.8807 -Volume = 10639.9454 -SHAKE stats (type/ave/delta) on step 21000 - 3 0.999941 1.14491e-05 - 4 109.47 0.00142588 ----------------- Step 21000 ----- CPU = 62.2977 (sec) ---------------- -TotEng = -3362.5395 KinEng = 655.1027 Temp = 301.8865 -PotEng = -4017.6423 E_bond = 0.2962 E_angle = 1.3401 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.3295 -E_coul = 14935.1395 E_long = -19656.7475 Press = -1028.4481 -Volume = 10978.1874 -SHAKE stats (type/ave/delta) on step 22000 - 3 1.00001 5.21217e-06 - 4 109.47 0.000452261 ----------------- Step 22000 ----- CPU = 65.4058 (sec) ---------------- -TotEng = -3434.5652 KinEng = 617.7938 Temp = 284.6937 -PotEng = -4052.3590 E_bond = 0.3110 E_angle = 1.1585 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.3362 -E_coul = 14817.5206 E_long = -19659.6852 Press = 889.2786 -Volume = 10677.5120 -SHAKE stats (type/ave/delta) on step 23000 - 3 1.0001 4.16178e-06 - 4 109.47 0.000351314 ----------------- Step 23000 ----- CPU = 68.2484 (sec) ---------------- -TotEng = -3397.5448 KinEng = 626.1480 Temp = 288.5435 -PotEng = -4023.6928 E_bond = 1.2374 E_angle = 1.1930 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5580 -E_coul = 14881.0880 E_long = -19659.7692 Press = -276.1409 -Volume = 11036.5325 -SHAKE stats (type/ave/delta) on step 24000 - 3 0.99993 8.30405e-06 - 4 109.47 0.000861133 ----------------- Step 24000 ----- CPU = 71.0297 (sec) ---------------- -TotEng = -3373.3279 KinEng = 653.6321 Temp = 301.2088 -PotEng = -4026.9600 E_bond = 0.2053 E_angle = 1.3598 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.6409 -E_coul = 14858.1373 E_long = -19660.3033 Press = 424.2772 -Volume = 10807.5005 -SHAKE stats (type/ave/delta) on step 25000 - 3 0.999845 8.19297e-06 - 4 109.47 0.000584404 ----------------- Step 25000 ----- CPU = 73.8280 (sec) ---------------- -TotEng = -3362.2883 KinEng = 644.7650 Temp = 297.1227 -PotEng = -4007.0533 E_bond = 0.7695 E_angle = 1.3129 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5274 -E_coul = 14866.5024 E_long = -19658.1655 Press = 807.6837 -Volume = 10754.3122 -SHAKE stats (type/ave/delta) on step 26000 - 3 1.00007 6.04409e-06 - 4 109.47 0.000592977 ----------------- Step 26000 ----- CPU = 76.6580 (sec) ---------------- -TotEng = -3371.1543 KinEng = 674.7966 Temp = 310.9619 -PotEng = -4045.9509 E_bond = 0.3226 E_angle = 1.6138 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.8841 -E_coul = 14814.8336 E_long = -19661.6050 Press = 512.3227 -Volume = 10994.8851 -SHAKE stats (type/ave/delta) on step 27000 - 3 1.00008 6.22107e-06 - 4 109.47 0.000661663 ----------------- Step 27000 ----- CPU = 79.5069 (sec) ---------------- -TotEng = -3398.5149 KinEng = 646.2592 Temp = 297.8112 -PotEng = -4044.7742 E_bond = 0.3819 E_angle = 1.7328 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.0040 -E_coul = 14837.3870 E_long = -19660.2799 Press = 219.7852 -Volume = 10951.5101 -SHAKE stats (type/ave/delta) on step 28000 - 3 1.00009 3.94865e-06 - 4 109.47 0.000357914 ----------------- Step 28000 ----- CPU = 82.2648 (sec) ---------------- -TotEng = -3425.1194 KinEng = 611.2416 Temp = 281.6743 -PotEng = -4036.3611 E_bond = 0.5143 E_angle = 0.7171 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.6345 -E_coul = 14854.7733 E_long = -19659.0003 Press = -221.8344 -Volume = 11018.7544 -SHAKE stats (type/ave/delta) on step 29000 - 3 1.00007 8.10453e-06 - 4 109.47 0.000608193 ----------------- Step 29000 ----- CPU = 85.0833 (sec) ---------------- -TotEng = -3400.6239 KinEng = 655.8518 Temp = 302.2317 -PotEng = -4056.4757 E_bond = 0.5041 E_angle = 1.6246 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.0605 -E_coul = 14794.8521 E_long = -19660.5170 Press = 889.9564 -Volume = 10842.1129 -SHAKE stats (type/ave/delta) on step 30000 - 3 0.999998 9.93424e-06 - 4 109.47 0.000938692 ----------------- Step 30000 ----- CPU = 87.9310 (sec) ---------------- -TotEng = -3323.4643 KinEng = 703.3099 Temp = 324.1015 -PotEng = -4026.7742 E_bond = 0.2571 E_angle = 2.1462 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.5408 -E_coul = 14880.0502 E_long = -19660.7686 Press = -170.0988 -Volume = 11013.4239 -SHAKE stats (type/ave/delta) on step 31000 - 3 0.999947 5.94319e-06 - 4 109.47 0.000520845 ----------------- Step 31000 ----- CPU = 90.7144 (sec) ---------------- -TotEng = -3322.2049 KinEng = 669.9728 Temp = 308.7390 -PotEng = -3992.1777 E_bond = 0.9276 E_angle = 2.4041 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.8530 -E_coul = 14949.4230 E_long = -19661.7854 Press = -425.7708 -Volume = 10913.0815 -SHAKE stats (type/ave/delta) on step 32000 - 3 0.99999 7.76178e-06 - 4 109.47 0.000606371 ----------------- Step 32000 ----- CPU = 93.6085 (sec) ---------------- -TotEng = -3337.5915 KinEng = 670.1502 Temp = 308.8207 -PotEng = -4007.7417 E_bond = 0.3445 E_angle = 2.0300 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.3868 -E_coul = 14837.7561 E_long = -19659.2592 Press = 1452.2443 -Volume = 10701.4652 -SHAKE stats (type/ave/delta) on step 33000 - 3 1.00001 7.49351e-06 - 4 109.47 0.0004893 ----------------- Step 33000 ----- CPU = 96.5253 (sec) ---------------- -TotEng = -3400.6586 KinEng = 636.0462 Temp = 293.1048 -PotEng = -4036.7048 E_bond = 0.4366 E_angle = 1.7540 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.7182 -E_coul = 14832.3071 E_long = -19659.9208 Press = 697.7765 -Volume = 10774.5456 -SHAKE stats (type/ave/delta) on step 34000 - 3 1.00004 4.51531e-06 - 4 109.47 0.00040154 ----------------- Step 34000 ----- CPU = 99.3757 (sec) ---------------- -TotEng = -3359.4090 KinEng = 651.5619 Temp = 300.2548 -PotEng = -4010.9709 E_bond = 0.3152 E_angle = 0.9794 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3133 -E_coul = 14895.1150 E_long = -19658.6938 Press = 52.4465 -Volume = 10915.2432 -SHAKE stats (type/ave/delta) on step 35000 - 3 0.999984 3.78364e-06 - 4 109.47 0.00041851 ----------------- Step 35000 ----- CPU = 102.2506 (sec) ---------------- -TotEng = -3337.2684 KinEng = 630.6561 Temp = 290.6209 -PotEng = -3967.9245 E_bond = 0.7866 E_angle = 1.2213 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9424 -E_coul = 14956.0287 E_long = -19657.9035 Press = 81.2301 -Volume = 10884.8696 -SHAKE stats (type/ave/delta) on step 36000 - 3 0.999907 4.16486e-06 - 4 109.47 0.000398898 ----------------- Step 36000 ----- CPU = 105.1085 (sec) ---------------- -TotEng = -3342.4412 KinEng = 639.4587 Temp = 294.6774 -PotEng = -3981.9000 E_bond = 0.3280 E_angle = 3.2007 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.0656 -E_coul = 14896.1101 E_long = -19660.6044 Press = 871.4926 -Volume = 10919.9723 -SHAKE stats (type/ave/delta) on step 37000 - 3 0.999983 5.03881e-06 - 4 109.47 0.000394827 ----------------- Step 37000 ----- CPU = 107.9378 (sec) ---------------- -TotEng = -3361.7845 KinEng = 670.8622 Temp = 309.1489 -PotEng = -4032.6467 E_bond = 1.0375 E_angle = 2.0017 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3867 -E_coul = 14881.6607 E_long = -19661.7332 Press = -721.0391 -Volume = 11140.3764 -SHAKE stats (type/ave/delta) on step 38000 - 3 0.999954 5.05193e-06 - 4 109.47 0.000410461 ----------------- Step 38000 ----- CPU = 110.6870 (sec) ---------------- -TotEng = -3337.6913 KinEng = 675.8157 Temp = 311.4315 -PotEng = -4013.5070 E_bond = 0.9755 E_angle = 2.1477 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.6563 -E_coul = 14944.8885 E_long = -19659.1750 Press = -1109.1962 -Volume = 10921.4476 -SHAKE stats (type/ave/delta) on step 39000 - 3 0.99991 7.47234e-06 - 4 109.47 0.00072721 ----------------- Step 39000 ----- CPU = 113.4488 (sec) ---------------- -TotEng = -3324.3779 KinEng = 680.2567 Temp = 313.4780 -PotEng = -4004.6345 E_bond = 1.5234 E_angle = 2.4048 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.2387 -E_coul = 14938.2764 E_long = -19658.0778 Press = -1251.2159 -Volume = 11191.6481 -SHAKE stats (type/ave/delta) on step 40000 - 3 1.00007 4.46699e-06 - 4 109.47 0.00035493 ----------------- Step 40000 ----- CPU = 116.3045 (sec) ---------------- -TotEng = -3363.1870 KinEng = 653.0672 Temp = 300.9485 -PotEng = -4016.2542 E_bond = 0.1118 E_angle = 1.5752 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.6249 -E_coul = 14945.1190 E_long = -19657.6852 Press = -560.5441 -Volume = 10569.3516 -SHAKE stats (type/ave/delta) on step 41000 - 3 0.999949 4.49193e-06 - 4 109.47 0.00046932 ----------------- Step 41000 ----- CPU = 119.1277 (sec) ---------------- -TotEng = -3306.4517 KinEng = 668.9605 Temp = 308.2725 -PotEng = -3975.4122 E_bond = 0.6900 E_angle = 1.6981 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2640 -E_coul = 14990.7196 E_long = -19658.7841 Press = -1198.0372 -Volume = 11164.7116 -SHAKE stats (type/ave/delta) on step 42000 - 3 1.00001 4.39386e-06 - 4 109.47 0.000364932 ----------------- Step 42000 ----- CPU = 121.9373 (sec) ---------------- -TotEng = -3291.0304 KinEng = 656.5310 Temp = 302.5447 -PotEng = -3947.5615 E_bond = 0.4365 E_angle = 1.2744 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5238 -E_coul = 14999.1410 E_long = -19656.9371 Press = -501.2819 -Volume = 11070.0331 -SHAKE stats (type/ave/delta) on step 43000 - 3 1.00004 8.144e-06 - 4 109.47 0.000779634 ----------------- Step 43000 ----- CPU = 125.0166 (sec) ---------------- -TotEng = -3364.6938 KinEng = 639.4989 Temp = 294.6959 -PotEng = -4004.1926 E_bond = 0.4285 E_angle = 2.0634 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.9063 -E_coul = 14949.3228 E_long = -19659.9136 Press = -908.5620 -Volume = 10804.8433 -SHAKE stats (type/ave/delta) on step 44000 - 3 1.00002 1.17891e-05 - 4 109.47 0.000981274 ----------------- Step 44000 ----- CPU = 128.0491 (sec) ---------------- -TotEng = -3438.7041 KinEng = 622.9269 Temp = 287.0592 -PotEng = -4061.6310 E_bond = 0.5275 E_angle = 1.1095 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.1887 -E_coul = 14890.9420 E_long = -19660.3986 Press = -1467.5688 -Volume = 10885.1197 -SHAKE stats (type/ave/delta) on step 45000 - 3 0.999873 6.29749e-06 - 4 109.47 0.000498729 ----------------- Step 45000 ----- CPU = 131.0062 (sec) ---------------- -TotEng = -3373.5691 KinEng = 658.5937 Temp = 303.4952 -PotEng = -4032.1628 E_bond = 1.4180 E_angle = 2.1578 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.7775 -E_coul = 14866.5601 E_long = -19661.0763 Press = -25.5456 -Volume = 10999.7669 -SHAKE stats (type/ave/delta) on step 46000 - 3 0.999887 6.2673e-06 - 4 109.47 0.00060117 ----------------- Step 46000 ----- CPU = 133.9415 (sec) ---------------- -TotEng = -3359.8013 KinEng = 667.9639 Temp = 307.8132 -PotEng = -4027.7652 E_bond = 0.4093 E_angle = 2.2179 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.6538 -E_coul = 14813.7689 E_long = -19662.8150 Press = 1158.6263 -Volume = 10987.0753 -SHAKE stats (type/ave/delta) on step 47000 - 3 0.999966 4.66609e-06 - 4 109.47 0.000414456 ----------------- Step 47000 ----- CPU = 136.9584 (sec) ---------------- -TotEng = -3342.9105 KinEng = 688.8106 Temp = 317.4199 -PotEng = -4031.7211 E_bond = 0.6672 E_angle = 3.7576 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7436 -E_coul = 14882.6193 E_long = -19661.5089 Press = -208.4763 -Volume = 10887.8624 -SHAKE stats (type/ave/delta) on step 48000 - 3 0.999989 1.00829e-05 - 4 109.47 0.000871578 ----------------- Step 48000 ----- CPU = 139.9610 (sec) ---------------- -TotEng = -3280.8137 KinEng = 707.2814 Temp = 325.9317 -PotEng = -3988.0951 E_bond = 1.6529 E_angle = 1.8657 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.2654 -E_coul = 14898.9163 E_long = -19659.7954 Press = 558.4097 -Volume = 10940.8318 -SHAKE stats (type/ave/delta) on step 49000 - 3 1.00003 4.81556e-06 - 4 109.47 0.000370292 ----------------- Step 49000 ----- CPU = 142.9154 (sec) ---------------- -TotEng = -3382.4583 KinEng = 631.9869 Temp = 291.2342 -PotEng = -4014.4453 E_bond = 0.3098 E_angle = 1.2192 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3744 -E_coul = 14904.0709 E_long = -19660.4195 Press = 131.9175 -Volume = 10619.4219 -SHAKE stats (type/ave/delta) on step 50000 - 3 0.99996 1.25151e-05 - 4 109.47 0.000789316 ----------------- Step 50000 ----- CPU = 145.9015 (sec) ---------------- -TotEng = -3441.6855 KinEng = 625.8331 Temp = 288.3984 -PotEng = -4067.5186 E_bond = 1.4503 E_angle = 1.4908 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.9529 -E_coul = 14873.5944 E_long = -19660.0071 Press = -993.0299 -Volume = 10831.1727 -SHAKE stats (type/ave/delta) on step 51000 - 3 1.00001 5.86052e-06 - 4 109.47 0.00050326 ----------------- Step 51000 ----- CPU = 148.9041 (sec) ---------------- -TotEng = -3380.1463 KinEng = 653.5623 Temp = 301.1767 -PotEng = -4033.7086 E_bond = 0.6761 E_angle = 1.8920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.4452 -E_coul = 14876.4849 E_long = -19658.2068 Press = 156.4787 -Volume = 10706.7584 -SHAKE stats (type/ave/delta) on step 52000 - 3 1.00001 4.1115e-06 - 4 109.47 0.000382256 ----------------- Step 52000 ----- CPU = 151.8867 (sec) ---------------- -TotEng = -3385.5846 KinEng = 605.2242 Temp = 278.9013 -PotEng = -3990.8088 E_bond = 1.3260 E_angle = 1.9637 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.2823 -E_coul = 14919.1425 E_long = -19659.5233 Press = 267.8424 -Volume = 10873.3800 -SHAKE stats (type/ave/delta) on step 53000 - 3 1.00001 5.48835e-06 - 4 109.47 0.000517629 ----------------- Step 53000 ----- CPU = 155.0714 (sec) ---------------- -TotEng = -3364.2294 KinEng = 651.2500 Temp = 300.1111 -PotEng = -4015.4794 E_bond = 0.8212 E_angle = 1.1770 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3016 -E_coul = 14908.9697 E_long = -19657.7490 Press = -451.9164 -Volume = 11025.7417 -SHAKE stats (type/ave/delta) on step 54000 - 3 1.00011 5.37927e-06 - 4 109.47 0.00065784 ----------------- Step 54000 ----- CPU = 158.1101 (sec) ---------------- -TotEng = -3316.8062 KinEng = 670.6581 Temp = 309.0548 -PotEng = -3987.4643 E_bond = 0.7766 E_angle = 1.2703 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.1426 -E_coul = 14923.7098 E_long = -19658.3635 Press = 67.9801 -Volume = 10907.7324 -SHAKE stats (type/ave/delta) on step 55000 - 3 1 9.16646e-06 - 4 109.47 0.000935481 ----------------- Step 55000 ----- CPU = 161.1732 (sec) ---------------- -TotEng = -3361.1262 KinEng = 664.9358 Temp = 306.4178 -PotEng = -4026.0621 E_bond = 0.7876 E_angle = 1.0174 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.0855 -E_coul = 14853.8162 E_long = -19660.7687 Press = 437.1730 -Volume = 10873.8017 -SHAKE stats (type/ave/delta) on step 56000 - 3 0.999921 4.46687e-06 - 4 109.47 0.000336546 ----------------- Step 56000 ----- CPU = 164.1976 (sec) ---------------- -TotEng = -3334.5430 KinEng = 624.2192 Temp = 287.6547 -PotEng = -3958.7623 E_bond = 0.8576 E_angle = 1.6442 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7985 -E_coul = 14986.8446 E_long = -19659.9072 Press = -229.0653 -Volume = 10881.8489 -SHAKE stats (type/ave/delta) on step 57000 - 3 1.00011 1.03275e-05 - 4 109.47 0.000835473 ----------------- Step 57000 ----- CPU = 167.2390 (sec) ---------------- -TotEng = -3390.7280 KinEng = 650.8885 Temp = 299.9445 -PotEng = -4041.6165 E_bond = 1.4652 E_angle = 1.8992 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0905 -E_coul = 14885.0955 E_long = -19660.1669 Press = -166.0283 -Volume = 10589.8249 -SHAKE stats (type/ave/delta) on step 58000 - 3 1.00007 1.02884e-05 - 4 109.47 0.0010975 ----------------- Step 58000 ----- CPU = 170.3894 (sec) ---------------- -TotEng = -3337.4656 KinEng = 657.2951 Temp = 302.8968 -PotEng = -3994.7607 E_bond = 0.3471 E_angle = 1.3346 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8820 -E_coul = 14901.8163 E_long = -19660.1408 Press = -91.4504 -Volume = 11140.1770 -SHAKE stats (type/ave/delta) on step 59000 - 3 0.999941 9.6267e-06 - 4 109.47 0.00112976 ----------------- Step 59000 ----- CPU = 173.4503 (sec) ---------------- -TotEng = -3370.1232 KinEng = 659.8390 Temp = 304.0691 -PotEng = -4029.9622 E_bond = 0.8438 E_angle = 1.3560 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.9209 -E_coul = 14843.3799 E_long = -19660.4629 Press = 864.3597 -Volume = 10681.7513 -SHAKE stats (type/ave/delta) on step 60000 - 3 0.999926 4.63288e-06 - 4 109.47 0.000460512 ----------------- Step 60000 ----- CPU = 176.5971 (sec) ---------------- -TotEng = -3390.3305 KinEng = 642.5182 Temp = 296.0873 -PotEng = -4032.8487 E_bond = 0.2577 E_angle = 1.4901 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.0456 -E_coul = 14907.8151 E_long = -19656.4572 Press = -217.6336 -Volume = 10564.7710 -SHAKE stats (type/ave/delta) on step 61000 - 3 1.00001 5.58627e-06 - 4 109.47 0.000603801 ----------------- Step 61000 ----- CPU = 179.7474 (sec) ---------------- -TotEng = -3369.1902 KinEng = 668.5092 Temp = 308.0645 -PotEng = -4037.6993 E_bond = 1.0182 E_angle = 3.0614 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.8993 -E_coul = 14821.0602 E_long = -19662.7384 Press = 843.3558 -Volume = 10791.4162 -SHAKE stats (type/ave/delta) on step 62000 - 3 0.999931 4.03496e-06 - 4 109.47 0.000434928 ----------------- Step 62000 ----- CPU = 182.8353 (sec) ---------------- -TotEng = -3351.7228 KinEng = 634.6939 Temp = 292.4817 -PotEng = -3986.4168 E_bond = 1.1030 E_angle = 3.2862 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8174 -E_coul = 14901.7631 E_long = -19659.3864 Press = 301.3658 -Volume = 10990.3014 -SHAKE stats (type/ave/delta) on step 63000 - 3 0.999909 6.01263e-06 - 4 109.47 0.000764962 ----------------- Step 63000 ----- CPU = 185.8061 (sec) ---------------- -TotEng = -3367.2162 KinEng = 670.1258 Temp = 308.8095 -PotEng = -4037.3420 E_bond = 1.5833 E_angle = 1.9585 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.3129 -E_coul = 14912.3702 E_long = -19659.5669 Press = -998.1518 -Volume = 10820.9797 -SHAKE stats (type/ave/delta) on step 64000 - 3 0.999977 5.55224e-06 - 4 109.47 0.000547173 ----------------- Step 64000 ----- CPU = 188.6703 (sec) ---------------- -TotEng = -3292.6783 KinEng = 662.2727 Temp = 305.1906 -PotEng = -3954.9510 E_bond = 1.1395 E_angle = 3.8814 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.1356 -E_coul = 14907.2870 E_long = -19660.3944 Press = 1738.3671 -Volume = 10718.2299 -SHAKE stats (type/ave/delta) on step 65000 - 3 1.00006 5.48297e-06 - 4 109.47 0.000483875 ----------------- Step 65000 ----- CPU = 191.6239 (sec) ---------------- -TotEng = -3339.0803 KinEng = 677.6284 Temp = 312.2669 -PotEng = -4016.7088 E_bond = 2.4890 E_angle = 2.4881 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.3601 -E_coul = 14861.3550 E_long = -19659.4009 Press = 354.3678 -Volume = 10900.0890 -SHAKE stats (type/ave/delta) on step 66000 - 3 1.00005 4.7489e-06 - 4 109.47 0.000395266 ----------------- Step 66000 ----- CPU = 194.5529 (sec) ---------------- -TotEng = -3385.0828 KinEng = 655.9281 Temp = 302.2669 -PotEng = -4041.0109 E_bond = 1.5511 E_angle = 2.1100 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.0098 -E_coul = 14828.8434 E_long = -19659.5251 Press = 592.2411 -Volume = 10770.4237 -SHAKE stats (type/ave/delta) on step 67000 - 3 0.999986 3.77384e-06 - 4 109.47 0.000400209 ----------------- Step 67000 ----- CPU = 197.3690 (sec) ---------------- -TotEng = -3382.7786 KinEng = 664.2881 Temp = 306.1193 -PotEng = -4047.0667 E_bond = 1.3262 E_angle = 1.2240 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 826.7805 -E_coul = 14782.2897 E_long = -19658.6871 Press = 1807.6452 -Volume = 10514.1272 -SHAKE stats (type/ave/delta) on step 68000 - 3 0.99988 6.01839e-06 - 4 109.47 0.000411387 ----------------- Step 68000 ----- CPU = 200.2058 (sec) ---------------- -TotEng = -3370.2543 KinEng = 663.9050 Temp = 305.9428 -PotEng = -4034.1593 E_bond = 1.4393 E_angle = 2.6668 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.0300 -E_coul = 14883.0350 E_long = -19658.3304 Press = -268.5540 -Volume = 10980.3263 -SHAKE stats (type/ave/delta) on step 69000 - 3 0.999951 4.44381e-06 - 4 109.47 0.000366935 ----------------- Step 69000 ----- CPU = 203.0694 (sec) ---------------- -TotEng = -3390.9958 KinEng = 681.7337 Temp = 314.1587 -PotEng = -4072.7295 E_bond = 0.7619 E_angle = 3.1090 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.5398 -E_coul = 14833.6399 E_long = -19660.7801 Press = -504.2415 -Volume = 10925.9751 -SHAKE stats (type/ave/delta) on step 70000 - 3 1.00003 4.19939e-06 - 4 109.47 0.000356073 ----------------- Step 70000 ----- CPU = 205.9112 (sec) ---------------- -TotEng = -3379.7375 KinEng = 658.8177 Temp = 303.5985 -PotEng = -4038.5553 E_bond = 1.0195 E_angle = 1.4803 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.2792 -E_coul = 14905.8592 E_long = -19659.1934 Press = -919.1047 -Volume = 10891.0907 -SHAKE stats (type/ave/delta) on step 71000 - 3 0.999908 3.66752e-06 - 4 109.47 0.000381279 ----------------- Step 71000 ----- CPU = 208.7467 (sec) ---------------- -TotEng = -3359.3617 KinEng = 653.3612 Temp = 301.0840 -PotEng = -4012.7229 E_bond = 1.3706 E_angle = 2.2529 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1443 -E_coul = 14900.9456 E_long = -19661.4362 Press = 54.9156 -Volume = 10868.9366 -SHAKE stats (type/ave/delta) on step 72000 - 3 1.00011 6.03369e-06 - 4 109.47 0.000558464 ----------------- Step 72000 ----- CPU = 211.6012 (sec) ---------------- -TotEng = -3391.0775 KinEng = 642.0660 Temp = 295.8789 -PotEng = -4033.1435 E_bond = 0.5990 E_angle = 2.3885 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.2920 -E_coul = 14896.2986 E_long = -19657.7216 Press = -896.9919 -Volume = 11124.8871 -SHAKE stats (type/ave/delta) on step 73000 - 3 0.999931 6.60043e-06 - 4 109.47 0.000744177 ----------------- Step 73000 ----- CPU = 214.5803 (sec) ---------------- -TotEng = -3419.4780 KinEng = 622.2873 Temp = 286.7644 -PotEng = -4041.7653 E_bond = 1.9217 E_angle = 2.2575 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.3724 -E_coul = 14880.3850 E_long = -19659.7018 Press = -648.2545 -Volume = 10949.0891 -SHAKE stats (type/ave/delta) on step 74000 - 3 0.999987 6.60496e-06 - 4 109.47 0.000500983 ----------------- Step 74000 ----- CPU = 217.5083 (sec) ---------------- -TotEng = -3343.5185 KinEng = 643.2276 Temp = 296.4142 -PotEng = -3986.7461 E_bond = 0.5411 E_angle = 3.6728 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.1006 -E_coul = 14901.2164 E_long = -19658.2769 Press = 211.2146 -Volume = 11056.1398 -SHAKE stats (type/ave/delta) on step 75000 - 3 1.00005 7.70665e-06 - 4 109.47 0.000785802 ----------------- Step 75000 ----- CPU = 220.3156 (sec) ---------------- -TotEng = -3375.3922 KinEng = 632.2596 Temp = 291.3599 -PotEng = -4007.6518 E_bond = 1.1306 E_angle = 4.6072 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.7772 -E_coul = 14893.4927 E_long = -19659.6595 Press = 458.0887 -Volume = 10804.8698 -SHAKE stats (type/ave/delta) on step 76000 - 3 0.999966 7.02453e-06 - 4 109.47 0.000497616 ----------------- Step 76000 ----- CPU = 223.1703 (sec) ---------------- -TotEng = -3345.8419 KinEng = 661.6834 Temp = 304.9191 -PotEng = -4007.5253 E_bond = 0.5404 E_angle = 4.4979 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5116 -E_coul = 14899.0431 E_long = -19660.1183 Press = 97.3733 -Volume = 10882.5418 -SHAKE stats (type/ave/delta) on step 77000 - 3 0.999954 1.25352e-05 - 4 109.47 0.00123194 ----------------- Step 77000 ----- CPU = 225.9707 (sec) ---------------- -TotEng = -3354.1483 KinEng = 673.1688 Temp = 310.2118 -PotEng = -4027.3171 E_bond = 2.8039 E_angle = 4.0007 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.8855 -E_coul = 14863.6740 E_long = -19658.6812 Press = 65.4041 -Volume = 10833.5571 -SHAKE stats (type/ave/delta) on step 78000 - 3 1.00008 5.70919e-06 - 4 109.47 0.000458341 ----------------- Step 78000 ----- CPU = 228.7808 (sec) ---------------- -TotEng = -3336.5104 KinEng = 683.1153 Temp = 314.7954 -PotEng = -4019.6257 E_bond = 2.5661 E_angle = 4.0015 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.4277 -E_coul = 14908.0983 E_long = -19659.7195 Press = -287.0130 -Volume = 10886.6340 -SHAKE stats (type/ave/delta) on step 79000 - 3 0.999942 7.96031e-06 - 4 109.47 0.00066996 ----------------- Step 79000 ----- CPU = 231.6517 (sec) ---------------- -TotEng = -3356.4817 KinEng = 661.5037 Temp = 304.8363 -PotEng = -4017.9855 E_bond = 1.0979 E_angle = 2.0928 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.8026 -E_coul = 14875.7329 E_long = -19661.7117 Press = 112.5470 -Volume = 10995.2732 -SHAKE stats (type/ave/delta) on step 80000 - 3 1.00011 7.74404e-06 - 4 109.47 0.000602193 ----------------- Step 80000 ----- CPU = 234.4208 (sec) ---------------- -TotEng = -3442.4431 KinEng = 626.7982 Temp = 288.8431 -PotEng = -4069.2413 E_bond = 1.6617 E_angle = 4.2739 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.4263 -E_coul = 14805.1285 E_long = -19659.7317 Press = -278.1626 -Volume = 10805.8499 -SHAKE stats (type/ave/delta) on step 81000 - 3 1.00017 6.43686e-06 - 4 109.47 0.000506677 ----------------- Step 81000 ----- CPU = 237.1994 (sec) ---------------- -TotEng = -3367.4379 KinEng = 675.9822 Temp = 311.5083 -PotEng = -4043.4201 E_bond = 0.9900 E_angle = 1.8576 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.9739 -E_coul = 14854.8992 E_long = -19660.1409 Press = 76.1338 -Volume = 10832.8260 -SHAKE stats (type/ave/delta) on step 82000 - 3 1.00005 9.67662e-06 - 4 109.47 0.00106186 ----------------- Step 82000 ----- CPU = 239.9541 (sec) ---------------- -TotEng = -3388.4672 KinEng = 659.1247 Temp = 303.7399 -PotEng = -4047.5919 E_bond = 1.0523 E_angle = 3.3657 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.0183 -E_coul = 14852.4587 E_long = -19659.4869 Press = 13.2009 -Volume = 10812.8999 -SHAKE stats (type/ave/delta) on step 83000 - 3 0.999912 5.91369e-06 - 4 109.47 0.000627753 ----------------- Step 83000 ----- CPU = 242.8133 (sec) ---------------- -TotEng = -3337.6764 KinEng = 655.7515 Temp = 302.1855 -PotEng = -3993.4279 E_bond = 0.5742 E_angle = 4.0758 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.4161 -E_coul = 14870.5484 E_long = -19661.0424 Press = 958.2162 -Volume = 10872.4107 -SHAKE stats (type/ave/delta) on step 84000 - 3 0.99991 3.73204e-06 - 4 109.47 0.000349847 ----------------- Step 84000 ----- CPU = 245.8338 (sec) ---------------- -TotEng = -3320.3801 KinEng = 640.1459 Temp = 294.9941 -PotEng = -3960.5261 E_bond = 1.0264 E_angle = 3.1086 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.6718 -E_coul = 15011.2256 E_long = -19659.5585 Press = -843.6783 -Volume = 10787.3659 -SHAKE stats (type/ave/delta) on step 85000 - 3 1.00002 4.27872e-06 - 4 109.47 0.000376378 ----------------- Step 85000 ----- CPU = 248.6598 (sec) ---------------- -TotEng = -3366.4762 KinEng = 638.7966 Temp = 294.3723 -PotEng = -4005.2728 E_bond = 1.8317 E_angle = 4.3800 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3302 -E_coul = 14910.5579 E_long = -19662.3726 Press = 244.3956 -Volume = 10790.5075 -SHAKE stats (type/ave/delta) on step 86000 - 3 1.00008 1.10817e-05 - 4 109.47 0.000614518 ----------------- Step 86000 ----- CPU = 251.4013 (sec) ---------------- -TotEng = -3403.3736 KinEng = 633.1673 Temp = 291.7782 -PotEng = -4036.5409 E_bond = 0.9273 E_angle = 4.0695 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.9221 -E_coul = 14844.2336 E_long = -19661.6935 Press = 700.0493 -Volume = 10779.4680 -SHAKE stats (type/ave/delta) on step 87000 - 3 0.999946 6.04884e-06 - 4 109.47 0.00066851 ----------------- Step 87000 ----- CPU = 254.1488 (sec) ---------------- -TotEng = -3351.2234 KinEng = 665.5638 Temp = 306.7073 -PotEng = -4016.7872 E_bond = 2.4106 E_angle = 2.5314 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.6256 -E_coul = 14885.3424 E_long = -19659.6973 Press = -82.3486 -Volume = 10766.5383 -SHAKE stats (type/ave/delta) on step 88000 - 3 0.999991 9.52229e-06 - 4 109.47 0.000974477 ----------------- Step 88000 ----- CPU = 256.9962 (sec) ---------------- -TotEng = -3438.2806 KinEng = 618.9605 Temp = 285.2313 -PotEng = -4057.2411 E_bond = 0.6562 E_angle = 2.3070 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.2065 -E_coul = 14891.8205 E_long = -19660.2312 Press = -1184.0076 -Volume = 10674.2701 -SHAKE stats (type/ave/delta) on step 89000 - 3 1.00002 9.43534e-06 - 4 109.47 0.000858096 ----------------- Step 89000 ----- CPU = 259.8293 (sec) ---------------- -TotEng = -3365.1944 KinEng = 624.5524 Temp = 287.8082 -PotEng = -3989.7468 E_bond = 1.9474 E_angle = 4.3520 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9670 -E_coul = 14933.9927 E_long = -19662.0059 Press = 31.7566 -Volume = 10916.8486 -SHAKE stats (type/ave/delta) on step 90000 - 3 1.00001 3.52587e-06 - 4 109.47 0.000387209 ----------------- Step 90000 ----- CPU = 262.5968 (sec) ---------------- -TotEng = -3388.2827 KinEng = 668.1250 Temp = 307.8875 -PotEng = -4056.4077 E_bond = 1.9648 E_angle = 5.2332 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.7976 -E_coul = 14832.2148 E_long = -19659.6180 Press = 171.5042 -Volume = 10791.0870 -SHAKE stats (type/ave/delta) on step 91000 - 3 0.999971 3.52857e-06 - 4 109.47 0.000377776 ----------------- Step 91000 ----- CPU = 265.3992 (sec) ---------------- -TotEng = -3351.6573 KinEng = 633.8273 Temp = 292.0823 -PotEng = -3985.4846 E_bond = 3.2857 E_angle = 3.0834 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.7161 -E_coul = 14982.8329 E_long = -19658.4027 Press = -1741.3381 -Volume = 11066.6776 -SHAKE stats (type/ave/delta) on step 92000 - 3 1.00004 4.32131e-06 - 4 109.47 0.000461226 ----------------- Step 92000 ----- CPU = 268.1270 (sec) ---------------- -TotEng = -3326.8005 KinEng = 643.9907 Temp = 296.7659 -PotEng = -3970.7912 E_bond = 1.9040 E_angle = 3.8437 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.5334 -E_coul = 14977.5207 E_long = -19658.5931 Press = -1108.3820 -Volume = 11252.5644 -SHAKE stats (type/ave/delta) on step 93000 - 3 1.00001 6.43751e-06 - 4 109.47 0.000466217 ----------------- Step 93000 ----- CPU = 270.9105 (sec) ---------------- -TotEng = -3352.7052 KinEng = 659.4177 Temp = 303.8749 -PotEng = -4012.1228 E_bond = 4.7532 E_angle = 2.4779 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.2393 -E_coul = 14874.8865 E_long = -19658.4798 Press = 66.1746 -Volume = 11053.4617 -SHAKE stats (type/ave/delta) on step 94000 - 3 0.999964 9.13825e-06 - 4 109.47 0.000798812 ----------------- Step 94000 ----- CPU = 274.2486 (sec) ---------------- -TotEng = -3408.0341 KinEng = 605.3997 Temp = 278.9822 -PotEng = -4013.4338 E_bond = 0.7741 E_angle = 3.4508 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.9351 -E_coul = 14873.2172 E_long = -19658.8110 Press = 564.6293 -Volume = 10624.2703 -SHAKE stats (type/ave/delta) on step 95000 - 3 0.999935 4.03202e-06 - 4 109.47 0.000377486 ----------------- Step 95000 ----- CPU = 277.0206 (sec) ---------------- -TotEng = -3345.5178 KinEng = 671.3230 Temp = 309.3612 -PotEng = -4016.8408 E_bond = 3.5254 E_angle = 4.6035 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.0920 -E_coul = 14862.7889 E_long = -19660.8507 Press = 161.8693 -Volume = 10856.8671 -SHAKE stats (type/ave/delta) on step 96000 - 3 0.999908 4.47483e-06 - 4 109.47 0.000392611 ----------------- Step 96000 ----- CPU = 279.6937 (sec) ---------------- -TotEng = -3390.7329 KinEng = 664.6654 Temp = 306.2932 -PotEng = -4055.3983 E_bond = 1.3653 E_angle = 3.1299 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.7385 -E_coul = 14921.4506 E_long = -19660.0826 Press = -1391.7038 -Volume = 10758.2089 -SHAKE stats (type/ave/delta) on step 97000 - 3 0.999855 5.2302e-06 - 4 109.47 0.000459865 ----------------- Step 97000 ----- CPU = 282.3838 (sec) ---------------- -TotEng = -3339.9658 KinEng = 658.7649 Temp = 303.5741 -PotEng = -3998.7306 E_bond = 2.2020 E_angle = 3.6450 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.4186 -E_coul = 14926.9363 E_long = -19660.9324 Press = 304.0532 -Volume = 10676.5499 -SHAKE stats (type/ave/delta) on step 98000 - 3 0.999928 5.23855e-06 - 4 109.47 0.000443545 ----------------- Step 98000 ----- CPU = 285.0505 (sec) ---------------- -TotEng = -3375.8400 KinEng = 626.0695 Temp = 288.5074 -PotEng = -4001.9096 E_bond = 1.6205 E_angle = 4.8057 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.4547 -E_coul = 14904.8410 E_long = -19659.6315 Press = -355.9916 -Volume = 10957.6490 -SHAKE stats (type/ave/delta) on step 99000 - 3 0.999911 5.61094e-06 - 4 109.47 0.000472394 ----------------- Step 99000 ----- CPU = 287.7373 (sec) ---------------- -TotEng = -3286.2356 KinEng = 684.2765 Temp = 315.3305 -PotEng = -3970.5121 E_bond = 2.3025 E_angle = 4.7437 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6147 -E_coul = 14946.4765 E_long = -19660.6495 Press = 142.4460 -Volume = 10901.3581 -SHAKE stats (type/ave/delta) on step 100000 - 3 0.999913 6.96987e-06 - 4 109.47 0.000494755 ----------------- Step 100000 ----- CPU = 290.4410 (sec) ---------------- -TotEng = -3396.9617 KinEng = 622.0571 Temp = 286.6583 -PotEng = -4019.0187 E_bond = 2.6919 E_angle = 7.0847 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1857 -E_coul = 14888.8428 E_long = -19659.8239 Press = 24.6912 -Volume = 10704.0396 -SHAKE stats (type/ave/delta) on step 101000 - 3 1.00007 3.87732e-06 - 4 109.47 0.000393067 ----------------- Step 101000 ----- CPU = 293.1825 (sec) ---------------- -TotEng = -3311.9902 KinEng = 695.9493 Temp = 320.7095 -PotEng = -4007.9395 E_bond = 0.6645 E_angle = 2.5022 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.5387 -E_coul = 14919.8585 E_long = -19656.5034 Press = -476.5211 -Volume = 10921.0744 -SHAKE stats (type/ave/delta) on step 102000 - 3 0.999911 5.26733e-06 - 4 109.47 0.000471253 ----------------- Step 102000 ----- CPU = 295.8591 (sec) ---------------- -TotEng = -3354.4164 KinEng = 675.0068 Temp = 311.0588 -PotEng = -4029.4232 E_bond = 2.7924 E_angle = 5.2843 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.5428 -E_coul = 14872.4299 E_long = -19660.4726 Press = -261.0600 -Volume = 10749.6659 -SHAKE stats (type/ave/delta) on step 103000 - 3 1.00008 4.92492e-06 - 4 109.47 0.000416113 ----------------- Step 103000 ----- CPU = 298.5575 (sec) ---------------- -TotEng = -3363.9650 KinEng = 645.5700 Temp = 297.4936 -PotEng = -4009.5350 E_bond = 2.6438 E_angle = 4.5249 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4488 -E_coul = 14888.2573 E_long = -19661.4098 Press = 276.5061 -Volume = 10912.4986 -SHAKE stats (type/ave/delta) on step 104000 - 3 0.999936 6.34689e-06 - 4 109.47 0.00054709 ----------------- Step 104000 ----- CPU = 301.3323 (sec) ---------------- -TotEng = -3362.9793 KinEng = 634.2458 Temp = 292.2752 -PotEng = -3997.2250 E_bond = 3.8252 E_angle = 4.1346 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5677 -E_coul = 14915.9407 E_long = -19658.6933 Press = 206.2614 -Volume = 10860.5882 -SHAKE stats (type/ave/delta) on step 105000 - 3 1.00001 3.61056e-06 - 4 109.47 0.000378617 ----------------- Step 105000 ----- CPU = 304.6145 (sec) ---------------- -TotEng = -3446.9831 KinEng = 599.9216 Temp = 276.4578 -PotEng = -4046.9047 E_bond = 1.8940 E_angle = 4.2081 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 864.1058 -E_coul = 14744.2831 E_long = -19661.3956 Press = 2090.1075 -Volume = 10701.0421 -SHAKE stats (type/ave/delta) on step 106000 - 3 0.999955 4.21116e-06 - 4 109.47 0.000393767 ----------------- Step 106000 ----- CPU = 307.4685 (sec) ---------------- -TotEng = -3312.3721 KinEng = 670.2665 Temp = 308.8743 -PotEng = -3982.6386 E_bond = 0.6051 E_angle = 3.8661 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2132 -E_coul = 14934.1196 E_long = -19660.4426 Press = -253.3531 -Volume = 11099.8774 -SHAKE stats (type/ave/delta) on step 107000 - 3 0.999958 9.64252e-06 - 4 109.47 0.000698042 ----------------- Step 107000 ----- CPU = 310.2127 (sec) ---------------- -TotEng = -3340.6099 KinEng = 633.5490 Temp = 291.9541 -PotEng = -3974.1589 E_bond = 3.1355 E_angle = 4.1361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.9873 -E_coul = 14904.3093 E_long = -19660.7272 Press = 777.8807 -Volume = 11021.2802 -SHAKE stats (type/ave/delta) on step 108000 - 3 1.00006 4.61522e-06 - 4 109.47 0.000393995 ----------------- Step 108000 ----- CPU = 313.0132 (sec) ---------------- -TotEng = -3325.0299 KinEng = 665.7369 Temp = 306.7870 -PotEng = -3990.7669 E_bond = 2.1617 E_angle = 4.0604 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.1579 -E_coul = 14921.8908 E_long = -19660.0376 Press = 79.2675 -Volume = 10822.2160 -SHAKE stats (type/ave/delta) on step 109000 - 3 0.99995 6.20428e-06 - 4 109.47 0.000435526 ----------------- Step 109000 ----- CPU = 315.8011 (sec) ---------------- -TotEng = -3386.3455 KinEng = 665.5829 Temp = 306.7160 -PotEng = -4051.9284 E_bond = 1.3815 E_angle = 2.8949 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.8467 -E_coul = 14798.3562 E_long = -19657.4078 Press = 570.7214 -Volume = 10725.0016 -SHAKE stats (type/ave/delta) on step 110000 - 3 1.00009 6.74913e-06 - 4 109.47 0.000611888 ----------------- Step 110000 ----- CPU = 318.5827 (sec) ---------------- -TotEng = -3397.5618 KinEng = 634.7381 Temp = 292.5020 -PotEng = -4032.2999 E_bond = 1.6777 E_angle = 3.4540 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.3089 -E_coul = 14850.0079 E_long = -19661.7484 Press = 277.8849 -Volume = 10799.5067 -SHAKE stats (type/ave/delta) on step 111000 - 3 1.00002 5.88048e-06 - 4 109.47 0.000504672 ----------------- Step 111000 ----- CPU = 321.3738 (sec) ---------------- -TotEng = -3402.2163 KinEng = 657.1322 Temp = 302.8217 -PotEng = -4059.3484 E_bond = 2.0552 E_angle = 3.9394 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5192 -E_coul = 14850.4966 E_long = -19660.3588 Press = -876.2498 -Volume = 11047.4068 -SHAKE stats (type/ave/delta) on step 112000 - 3 1.00008 9.62635e-06 - 4 109.47 0.000917425 ----------------- Step 112000 ----- CPU = 324.0956 (sec) ---------------- -TotEng = -3328.6042 KinEng = 674.8829 Temp = 311.0017 -PotEng = -4003.4871 E_bond = 2.1869 E_angle = 2.5629 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.4759 -E_coul = 14913.0277 E_long = -19658.7406 Press = -390.7045 -Volume = 10873.3040 -SHAKE stats (type/ave/delta) on step 113000 - 3 0.999982 5.64973e-06 - 4 109.47 0.000449285 ----------------- Step 113000 ----- CPU = 326.9345 (sec) ---------------- -TotEng = -3370.9944 KinEng = 647.0499 Temp = 298.1756 -PotEng = -4018.0443 E_bond = 1.4842 E_angle = 2.0863 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7440 -E_coul = 14911.8733 E_long = -19661.2320 Press = -546.1345 -Volume = 10779.2610 -SHAKE stats (type/ave/delta) on step 114000 - 3 0.999933 8.20769e-06 - 4 109.47 0.000600087 ----------------- Step 114000 ----- CPU = 329.7285 (sec) ---------------- -TotEng = -3414.3698 KinEng = 618.8380 Temp = 285.1749 -PotEng = -4033.2077 E_bond = 1.5680 E_angle = 1.3046 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.1287 -E_coul = 14859.4061 E_long = -19659.6152 Press = 30.5337 -Volume = 10954.8189 -SHAKE stats (type/ave/delta) on step 115000 - 3 1.00006 6.40936e-06 - 4 109.47 0.000576714 ----------------- Step 115000 ----- CPU = 332.5067 (sec) ---------------- -TotEng = -3495.8845 KinEng = 601.8524 Temp = 277.3475 -PotEng = -4097.7369 E_bond = 3.9768 E_angle = 2.3358 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.0190 -E_coul = 14741.8166 E_long = -19660.8850 Press = 992.9492 -Volume = 10710.3115 -SHAKE stats (type/ave/delta) on step 116000 - 3 0.999928 3.63058e-06 - 4 109.47 0.00034768 ----------------- Step 116000 ----- CPU = 335.5405 (sec) ---------------- -TotEng = -3374.0280 KinEng = 636.8764 Temp = 293.4874 -PotEng = -4010.9045 E_bond = 2.5428 E_angle = 2.5664 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9978 -E_coul = 14859.3955 E_long = -19659.4070 Press = 913.0347 -Volume = 10810.8144 -SHAKE stats (type/ave/delta) on step 117000 - 3 1.00003 2.30345e-05 - 4 109.47 0.00192538 ----------------- Step 117000 ----- CPU = 338.6950 (sec) ---------------- -TotEng = -3313.4664 KinEng = 662.3516 Temp = 305.2270 -PotEng = -3975.8180 E_bond = 6.1516 E_angle = 3.8757 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5778 -E_coul = 14942.2895 E_long = -19659.7127 Press = -995.3307 -Volume = 10987.5686 -SHAKE stats (type/ave/delta) on step 118000 - 3 0.999996 7.19004e-06 - 4 109.47 0.000630781 ----------------- Step 118000 ----- CPU = 341.8063 (sec) ---------------- -TotEng = -3298.2968 KinEng = 691.5002 Temp = 318.6593 -PotEng = -3989.7970 E_bond = 1.8073 E_angle = 3.1058 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 673.3213 -E_coul = 14992.3046 E_long = -19660.3361 Press = -1652.6538 -Volume = 10921.7065 -SHAKE stats (type/ave/delta) on step 119000 - 3 1.00011 6.89618e-06 - 4 109.47 0.000739825 ----------------- Step 119000 ----- CPU = 344.8248 (sec) ---------------- -TotEng = -3417.6541 KinEng = 650.9703 Temp = 299.9822 -PotEng = -4068.6244 E_bond = 3.6531 E_angle = 2.7789 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6714 -E_coul = 14856.2699 E_long = -19661.9978 Press = -692.8759 -Volume = 10994.6875 -SHAKE stats (type/ave/delta) on step 120000 - 3 1.00001 3.72269e-06 - 4 109.47 0.000416404 ----------------- Step 120000 ----- CPU = 347.8855 (sec) ---------------- -TotEng = -3280.8090 KinEng = 668.2423 Temp = 307.9416 -PotEng = -3949.0513 E_bond = 1.4871 E_angle = 3.4656 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9338 -E_coul = 15003.3635 E_long = -19658.3014 Press = -417.3395 -Volume = 10984.9811 -SHAKE stats (type/ave/delta) on step 121000 - 3 1.00012 5.83072e-06 - 4 109.47 0.000483232 ----------------- Step 121000 ----- CPU = 350.9520 (sec) ---------------- -TotEng = -3394.8730 KinEng = 671.3578 Temp = 309.3772 -PotEng = -4066.2308 E_bond = 6.6625 E_angle = 3.0837 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.2210 -E_coul = 14766.3283 E_long = -19663.5263 Press = 691.1164 -Volume = 10797.7869 -SHAKE stats (type/ave/delta) on step 122000 - 3 0.999999 8.86904e-06 - 4 109.47 0.000950445 ----------------- Step 122000 ----- CPU = 354.0047 (sec) ---------------- -TotEng = -3322.2776 KinEng = 696.0282 Temp = 320.7459 -PotEng = -4018.3058 E_bond = 0.6129 E_angle = 4.1104 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9645 -E_coul = 14873.3232 E_long = -19660.3168 Press = 647.5424 -Volume = 10750.0603 -SHAKE stats (type/ave/delta) on step 123000 - 3 1.00003 3.9816e-06 - 4 109.47 0.000457901 ----------------- Step 123000 ----- CPU = 357.0446 (sec) ---------------- -TotEng = -3367.5255 KinEng = 668.9146 Temp = 308.2513 -PotEng = -4036.4401 E_bond = 3.2097 E_angle = 3.4247 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.7759 -E_coul = 14832.8292 E_long = -19661.6797 Press = 1192.2157 -Volume = 10606.5657 -SHAKE stats (type/ave/delta) on step 124000 - 3 0.999916 5.01957e-06 - 4 109.47 0.000410395 ----------------- Step 124000 ----- CPU = 360.0607 (sec) ---------------- -TotEng = -3344.2282 KinEng = 651.6431 Temp = 300.2922 -PotEng = -3995.8713 E_bond = 0.9952 E_angle = 4.9049 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9570 -E_coul = 14935.4349 E_long = -19661.1633 Press = -675.3936 -Volume = 10973.2576 -SHAKE stats (type/ave/delta) on step 125000 - 3 0.999871 1.11664e-05 - 4 109.47 0.000767423 ----------------- Step 125000 ----- CPU = 363.1556 (sec) ---------------- -TotEng = -3399.9429 KinEng = 624.1474 Temp = 287.6216 -PotEng = -4024.0904 E_bond = 3.2131 E_angle = 5.2519 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.5039 -E_coul = 14882.1988 E_long = -19661.2581 Press = -362.3505 -Volume = 10860.2947 -SHAKE stats (type/ave/delta) on step 126000 - 3 1.00008 4.35923e-06 - 4 109.47 0.000435403 ----------------- Step 126000 ----- CPU = 366.1733 (sec) ---------------- -TotEng = -3419.4937 KinEng = 651.6097 Temp = 300.2768 -PotEng = -4071.1034 E_bond = 0.9498 E_angle = 3.0348 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.0406 -E_coul = 14851.4476 E_long = -19660.5763 Press = -318.1974 -Volume = 10639.9537 -SHAKE stats (type/ave/delta) on step 127000 - 3 1.00016 6.10133e-06 - 4 109.47 0.000495013 ----------------- Step 127000 ----- CPU = 368.9568 (sec) ---------------- -TotEng = -3377.0798 KinEng = 654.2036 Temp = 301.4722 -PotEng = -4031.2834 E_bond = 2.7114 E_angle = 4.5803 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.7183 -E_coul = 14824.3052 E_long = -19660.5987 Press = 1213.6665 -Volume = 10897.2392 -SHAKE stats (type/ave/delta) on step 128000 - 3 1.00008 1.00763e-05 - 4 109.47 0.000935974 ----------------- Step 128000 ----- CPU = 371.7455 (sec) ---------------- -TotEng = -3393.2483 KinEng = 636.8501 Temp = 293.4753 -PotEng = -4030.0983 E_bond = 2.5258 E_angle = 3.2037 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.2476 -E_coul = 14870.7497 E_long = -19662.8252 Press = -33.2253 -Volume = 10810.3717 -SHAKE stats (type/ave/delta) on step 129000 - 3 0.999973 4.19415e-06 - 4 109.47 0.000387569 ----------------- Step 129000 ----- CPU = 374.6385 (sec) ---------------- -TotEng = -3383.3370 KinEng = 640.8549 Temp = 295.3208 -PotEng = -4024.1919 E_bond = 1.6124 E_angle = 2.9204 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3684 -E_coul = 14887.0488 E_long = -19658.1419 Press = -621.6505 -Volume = 10870.4005 -SHAKE stats (type/ave/delta) on step 130000 - 3 1.00007 3.78486e-06 - 4 109.47 0.00036072 ----------------- Step 130000 ----- CPU = 377.4728 (sec) ---------------- -TotEng = -3393.8695 KinEng = 658.2409 Temp = 303.3326 -PotEng = -4052.1104 E_bond = 3.6074 E_angle = 4.9245 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.9998 -E_coul = 14810.6764 E_long = -19660.3185 Press = 848.2091 -Volume = 10817.6785 -SHAKE stats (type/ave/delta) on step 131000 - 3 1 5.26629e-06 - 4 109.47 0.000484598 ----------------- Step 131000 ----- CPU = 380.3035 (sec) ---------------- -TotEng = -3314.3717 KinEng = 672.6307 Temp = 309.9638 -PotEng = -3987.0024 E_bond = 0.8443 E_angle = 4.9260 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.8467 -E_coul = 14955.1629 E_long = -19662.7823 Press = -638.2529 -Volume = 10881.6356 -SHAKE stats (type/ave/delta) on step 132000 - 3 1.00009 4.32837e-06 - 4 109.47 0.000384367 ----------------- Step 132000 ----- CPU = 383.1233 (sec) ---------------- -TotEng = -3387.6614 KinEng = 636.1996 Temp = 293.1755 -PotEng = -4023.8610 E_bond = 4.1645 E_angle = 4.1172 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.6356 -E_coul = 14880.4545 E_long = -19659.2327 Press = -677.9037 -Volume = 10932.7864 -SHAKE stats (type/ave/delta) on step 133000 - 3 1.00024 4.25521e-06 - 4 109.47 0.000406432 ----------------- Step 133000 ----- CPU = 385.9476 (sec) ---------------- -TotEng = -3394.1305 KinEng = 660.1601 Temp = 304.2171 -PotEng = -4054.2906 E_bond = 2.3048 E_angle = 1.9608 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.5905 -E_coul = 14810.6695 E_long = -19661.8162 Press = 592.7893 -Volume = 10922.0717 -SHAKE stats (type/ave/delta) on step 134000 - 3 0.999987 9.6304e-06 - 4 109.47 0.000963537 ----------------- Step 134000 ----- CPU = 388.7510 (sec) ---------------- -TotEng = -3420.5803 KinEng = 660.3900 Temp = 304.3230 -PotEng = -4080.9703 E_bond = 4.1777 E_angle = 4.3306 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.9537 -E_coul = 14788.2137 E_long = -19658.6460 Press = -138.3003 -Volume = 10936.1568 -SHAKE stats (type/ave/delta) on step 135000 - 3 1.00005 5.07398e-06 - 4 109.47 0.000527725 ----------------- Step 135000 ----- CPU = 391.4779 (sec) ---------------- -TotEng = -3336.2423 KinEng = 654.6788 Temp = 301.6912 -PotEng = -3990.9210 E_bond = 3.3463 E_angle = 3.6145 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4699 -E_coul = 14926.8046 E_long = -19661.1563 Press = -657.0292 -Volume = 11006.4050 -SHAKE stats (type/ave/delta) on step 136000 - 3 1.0001 4.19806e-06 - 4 109.47 0.000451176 ----------------- Step 136000 ----- CPU = 394.2383 (sec) ---------------- -TotEng = -3388.4359 KinEng = 653.3650 Temp = 301.0857 -PotEng = -4041.8009 E_bond = 0.5374 E_angle = 5.3702 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.6845 -E_coul = 14862.8362 E_long = -19658.2292 Press = -492.1541 -Volume = 10937.3455 -SHAKE stats (type/ave/delta) on step 137000 - 3 1.00011 4.31795e-06 - 4 109.47 0.000430235 ----------------- Step 137000 ----- CPU = 397.1449 (sec) ---------------- -TotEng = -3348.2206 KinEng = 679.5174 Temp = 313.1374 -PotEng = -4027.7380 E_bond = 6.1422 E_angle = 4.0115 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4941 -E_coul = 14863.7881 E_long = -19658.1738 Press = 657.2767 -Volume = 10790.2599 -SHAKE stats (type/ave/delta) on step 138000 - 3 0.999981 1.34491e-05 - 4 109.47 0.000907825 ----------------- Step 138000 ----- CPU = 399.9022 (sec) ---------------- -TotEng = -3454.8721 KinEng = 662.1925 Temp = 305.1537 -PotEng = -4117.0646 E_bond = 1.2838 E_angle = 3.2208 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.8084 -E_coul = 14807.2416 E_long = -19660.6191 Press = -953.5397 -Volume = 10715.3228 -SHAKE stats (type/ave/delta) on step 139000 - 3 0.999987 5.18549e-06 - 4 109.47 0.000427103 ----------------- Step 139000 ----- CPU = 402.7023 (sec) ---------------- -TotEng = -3279.7187 KinEng = 688.0330 Temp = 317.0616 -PotEng = -3967.7518 E_bond = 4.2002 E_angle = 2.3988 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.5908 -E_coul = 14953.9397 E_long = -19657.8813 Press = -703.1154 -Volume = 11017.7035 -SHAKE stats (type/ave/delta) on step 140000 - 3 1.00004 6.58531e-06 - 4 109.47 0.000531145 ----------------- Step 140000 ----- CPU = 405.4403 (sec) ---------------- -TotEng = -3360.0778 KinEng = 701.0110 Temp = 323.0421 -PotEng = -4061.0888 E_bond = 1.7726 E_angle = 3.0473 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1335 -E_coul = 14839.8152 E_long = -19661.8574 Press = 390.3087 -Volume = 10683.2838 -SHAKE stats (type/ave/delta) on step 141000 - 3 1.00009 6.39932e-06 - 4 109.47 0.000502806 ----------------- Step 141000 ----- CPU = 408.2651 (sec) ---------------- -TotEng = -3436.1130 KinEng = 623.2848 Temp = 287.2241 -PotEng = -4059.3978 E_bond = 2.3714 E_angle = 3.1531 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5247 -E_coul = 14832.8854 E_long = -19657.3323 Press = -97.5899 -Volume = 10737.0048 -SHAKE stats (type/ave/delta) on step 142000 - 3 0.999903 4.98918e-06 - 4 109.47 0.000519539 ----------------- Step 142000 ----- CPU = 411.0304 (sec) ---------------- -TotEng = -3391.3939 KinEng = 636.0923 Temp = 293.1261 -PotEng = -4027.4863 E_bond = 2.3803 E_angle = 3.2620 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 830.0699 -E_coul = 14797.1887 E_long = -19660.3871 Press = 1323.5003 -Volume = 10890.0938 -SHAKE stats (type/ave/delta) on step 143000 - 3 1.00007 5.49045e-06 - 4 109.47 0.000586214 ----------------- Step 143000 ----- CPU = 413.7813 (sec) ---------------- -TotEng = -3403.7951 KinEng = 652.1795 Temp = 300.5394 -PotEng = -4055.9746 E_bond = 0.3781 E_angle = 2.0952 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.7529 -E_coul = 14820.8768 E_long = -19661.0777 Press = 514.8894 -Volume = 10843.1666 -SHAKE stats (type/ave/delta) on step 144000 - 3 1.00001 3.89858e-06 - 4 109.47 0.000385432 ----------------- Step 144000 ----- CPU = 416.5255 (sec) ---------------- -TotEng = -3348.7793 KinEng = 610.5846 Temp = 281.3715 -PotEng = -3959.3639 E_bond = 2.7670 E_angle = 3.2757 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7164 -E_coul = 14934.0335 E_long = -19660.1564 Press = 285.7944 -Volume = 11195.6596 -SHAKE stats (type/ave/delta) on step 145000 - 3 1.00004 1.11143e-05 - 4 109.47 0.000710027 ----------------- Step 145000 ----- CPU = 419.2787 (sec) ---------------- -TotEng = -3366.7825 KinEng = 663.4991 Temp = 305.7558 -PotEng = -4030.2817 E_bond = 0.6107 E_angle = 1.5383 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.3616 -E_coul = 14908.9917 E_long = -19659.7839 Press = -477.8017 -Volume = 10743.5489 -SHAKE stats (type/ave/delta) on step 146000 - 3 0.999967 4.17283e-06 - 4 109.47 0.000349364 ----------------- Step 146000 ----- CPU = 422.0742 (sec) ---------------- -TotEng = -3406.6421 KinEng = 622.3722 Temp = 286.8035 -PotEng = -4029.0142 E_bond = 2.3503 E_angle = 1.4432 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.3459 -E_coul = 14865.1527 E_long = -19661.3064 Press = -81.3410 -Volume = 10700.2869 -SHAKE stats (type/ave/delta) on step 147000 - 3 1.00004 6.23928e-06 - 4 109.47 0.000575402 ----------------- Step 147000 ----- CPU = 424.9273 (sec) ---------------- -TotEng = -3358.9634 KinEng = 650.8788 Temp = 299.9401 -PotEng = -4009.8422 E_bond = 1.1465 E_angle = 2.2949 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.9075 -E_coul = 14899.1306 E_long = -19656.3217 Press = 303.2794 -Volume = 10801.0390 -SHAKE stats (type/ave/delta) on step 148000 - 3 1.00005 3.63649e-06 - 4 109.47 0.000374064 ----------------- Step 148000 ----- CPU = 427.7562 (sec) ---------------- -TotEng = -3331.9661 KinEng = 655.9377 Temp = 302.2713 -PotEng = -3987.9038 E_bond = 1.6138 E_angle = 2.8048 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.7973 -E_coul = 14903.3311 E_long = -19660.4507 Press = 554.2662 -Volume = 10922.9907 -SHAKE stats (type/ave/delta) on step 149000 - 3 1.00013 1.57867e-05 - 4 109.47 0.00156779 ----------------- Step 149000 ----- CPU = 430.6150 (sec) ---------------- -TotEng = -3361.0143 KinEng = 638.6898 Temp = 294.3231 -PotEng = -3999.7041 E_bond = 3.0293 E_angle = 2.1948 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6280 -E_coul = 14919.7514 E_long = -19658.3076 Press = -677.2225 -Volume = 10963.1417 -SHAKE stats (type/ave/delta) on step 150000 - 3 0.999892 9.01807e-06 - 4 109.47 0.00090011 ----------------- Step 150000 ----- CPU = 433.4568 (sec) ---------------- -TotEng = -3337.1051 KinEng = 645.9994 Temp = 297.6915 -PotEng = -3983.1044 E_bond = 0.9927 E_angle = 2.5035 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9062 -E_coul = 14977.3216 E_long = -19659.8284 Press = -998.9553 -Volume = 10932.4991 -SHAKE stats (type/ave/delta) on step 151000 - 3 1.00001 1.04155e-05 - 4 109.47 0.00116421 ----------------- Step 151000 ----- CPU = 436.2796 (sec) ---------------- -TotEng = -3366.4941 KinEng = 646.8977 Temp = 298.1054 -PotEng = -4013.3917 E_bond = 2.2337 E_angle = 1.9227 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0372 -E_coul = 14881.9602 E_long = -19658.5456 Press = -82.4569 -Volume = 11278.5738 -SHAKE stats (type/ave/delta) on step 152000 - 3 1.00011 6.73912e-06 - 4 109.47 0.000739635 ----------------- Step 152000 ----- CPU = 439.0695 (sec) ---------------- -TotEng = -3358.8031 KinEng = 632.7065 Temp = 291.5658 -PotEng = -3991.5096 E_bond = 0.8479 E_angle = 3.2514 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.4870 -E_coul = 14913.0980 E_long = -19658.1938 Press = -94.3575 -Volume = 10933.5095 -SHAKE stats (type/ave/delta) on step 153000 - 3 1.00002 9.28389e-06 - 4 109.47 0.00106319 ----------------- Step 153000 ----- CPU = 441.8476 (sec) ---------------- -TotEng = -3322.0891 KinEng = 640.6446 Temp = 295.2239 -PotEng = -3962.7338 E_bond = 2.0090 E_angle = 3.5121 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.2535 -E_coul = 14962.5582 E_long = -19660.0665 Press = -766.5271 -Volume = 11105.0047 -SHAKE stats (type/ave/delta) on step 154000 - 3 1.00007 3.84743e-06 - 4 109.47 0.000390298 ----------------- Step 154000 ----- CPU = 444.6146 (sec) ---------------- -TotEng = -3336.1794 KinEng = 634.7696 Temp = 292.5165 -PotEng = -3970.9490 E_bond = 0.5976 E_angle = 4.0289 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.2244 -E_coul = 14975.9895 E_long = -19658.7893 Press = -630.4442 -Volume = 11010.4875 -SHAKE stats (type/ave/delta) on step 155000 - 3 1.00011 3.74624e-06 - 4 109.47 0.000377915 ----------------- Step 155000 ----- CPU = 447.4201 (sec) ---------------- -TotEng = -3359.3644 KinEng = 636.1437 Temp = 293.1497 -PotEng = -3995.5081 E_bond = 2.5790 E_angle = 3.9699 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.5532 -E_coul = 14929.9243 E_long = -19657.5345 Press = -463.4539 -Volume = 11050.2078 -SHAKE stats (type/ave/delta) on step 156000 - 3 0.999908 4.24867e-06 - 4 109.47 0.000410508 ----------------- Step 156000 ----- CPU = 450.2599 (sec) ---------------- -TotEng = -3374.1982 KinEng = 653.1318 Temp = 300.9783 -PotEng = -4027.3299 E_bond = 1.5008 E_angle = 3.0005 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.0064 -E_coul = 14831.5920 E_long = -19656.4297 Press = 432.4947 -Volume = 10914.5452 -SHAKE stats (type/ave/delta) on step 157000 - 3 1.00005 7.96652e-06 - 4 109.47 0.000583763 ----------------- Step 157000 ----- CPU = 453.1238 (sec) ---------------- -TotEng = -3321.8393 KinEng = 658.4472 Temp = 303.4277 -PotEng = -3980.2866 E_bond = 2.1883 E_angle = 1.7379 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1372 -E_coul = 14942.9870 E_long = -19662.3368 Press = -31.2892 -Volume = 10831.6985 -SHAKE stats (type/ave/delta) on step 158000 - 3 0.999986 8.19616e-06 - 4 109.47 0.00105104 ----------------- Step 158000 ----- CPU = 456.1009 (sec) ---------------- -TotEng = -3332.5639 KinEng = 676.5225 Temp = 311.7572 -PotEng = -4009.0864 E_bond = 3.6872 E_angle = 2.1963 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.3403 -E_coul = 14868.8494 E_long = -19660.1595 Press = 928.0474 -Volume = 10837.1917 -SHAKE stats (type/ave/delta) on step 159000 - 3 1 7.78193e-06 - 4 109.47 0.000577404 ----------------- Step 159000 ----- CPU = 458.9435 (sec) ---------------- -TotEng = -3399.4066 KinEng = 684.7182 Temp = 315.5340 -PotEng = -4084.1247 E_bond = 0.7782 E_angle = 1.7012 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.9302 -E_coul = 14797.0264 E_long = -19658.5607 Press = 409.1778 -Volume = 10550.5124 -SHAKE stats (type/ave/delta) on step 160000 - 3 1.00002 7.13595e-06 - 4 109.47 0.000597131 ----------------- Step 160000 ----- CPU = 461.8091 (sec) ---------------- -TotEng = -3391.3312 KinEng = 657.9380 Temp = 303.1931 -PotEng = -4049.2692 E_bond = 1.9939 E_angle = 2.6185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.7801 -E_coul = 14895.3845 E_long = -19659.0461 Press = -1162.8433 -Volume = 10737.5778 -SHAKE stats (type/ave/delta) on step 161000 - 3 0.999966 6.83235e-06 - 4 109.47 0.000797535 ----------------- Step 161000 ----- CPU = 464.6462 (sec) ---------------- -TotEng = -3359.8220 KinEng = 653.7544 Temp = 301.2652 -PotEng = -4013.5765 E_bond = 3.1707 E_angle = 1.0356 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.7858 -E_coul = 14843.0129 E_long = -19662.5815 Press = 1387.3917 -Volume = 10736.8011 -SHAKE stats (type/ave/delta) on step 162000 - 3 0.999928 1.16285e-05 - 4 109.47 0.000967873 ----------------- Step 162000 ----- CPU = 467.4649 (sec) ---------------- -TotEng = -3389.1338 KinEng = 629.9143 Temp = 290.2791 -PotEng = -4019.0481 E_bond = 1.8854 E_angle = 1.9918 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.2794 -E_coul = 14934.0600 E_long = -19660.2647 Press = -739.3613 -Volume = 10828.9625 -SHAKE stats (type/ave/delta) on step 163000 - 3 0.99996 1.19117e-05 - 4 109.47 0.00111141 ----------------- Step 163000 ----- CPU = 470.3361 (sec) ---------------- -TotEng = -3359.3468 KinEng = 663.6050 Temp = 305.8046 -PotEng = -4022.9518 E_bond = 1.9972 E_angle = 2.8550 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.9906 -E_coul = 14900.6998 E_long = -19661.4944 Press = -601.9193 -Volume = 10719.6658 -SHAKE stats (type/ave/delta) on step 164000 - 3 1.00011 4.59021e-06 - 4 109.47 0.000433519 ----------------- Step 164000 ----- CPU = 473.1813 (sec) ---------------- -TotEng = -3381.7147 KinEng = 645.1355 Temp = 297.2934 -PotEng = -4026.8502 E_bond = 3.3048 E_angle = 1.8025 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.2452 -E_coul = 14852.9522 E_long = -19662.1549 Press = 447.6106 -Volume = 10735.8703 -SHAKE stats (type/ave/delta) on step 165000 - 3 0.999957 3.88014e-06 - 4 109.47 0.000452611 ----------------- Step 165000 ----- CPU = 476.0140 (sec) ---------------- -TotEng = -3373.3049 KinEng = 648.9734 Temp = 299.0620 -PotEng = -4022.2783 E_bond = 1.4179 E_angle = 5.6884 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.9445 -E_coul = 14870.0243 E_long = -19661.3534 Press = 643.9490 -Volume = 10593.9170 -SHAKE stats (type/ave/delta) on step 166000 - 3 1.00004 3.56161e-06 - 4 109.47 0.000380128 ----------------- Step 166000 ----- CPU = 478.7729 (sec) ---------------- -TotEng = -3371.0816 KinEng = 672.7190 Temp = 310.0045 -PotEng = -4043.8006 E_bond = 3.7853 E_angle = 4.3805 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.1886 -E_coul = 14816.8425 E_long = -19659.9976 Press = 737.3304 -Volume = 10827.9619 -SHAKE stats (type/ave/delta) on step 167000 - 3 0.999984 5.24415e-06 - 4 109.47 0.000473063 ----------------- Step 167000 ----- CPU = 481.5921 (sec) ---------------- -TotEng = -3375.1603 KinEng = 668.0290 Temp = 307.8433 -PotEng = -4043.1893 E_bond = 1.3766 E_angle = 3.3827 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.4178 -E_coul = 14826.1063 E_long = -19659.4728 Press = 333.3098 -Volume = 10901.2392 -SHAKE stats (type/ave/delta) on step 168000 - 3 0.999959 3.78728e-06 - 4 109.47 0.000356255 ----------------- Step 168000 ----- CPU = 484.5041 (sec) ---------------- -TotEng = -3271.8448 KinEng = 675.7699 Temp = 311.4104 -PotEng = -3947.6146 E_bond = 1.6605 E_angle = 3.1445 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.4745 -E_coul = 14990.5283 E_long = -19659.4224 Press = -649.8821 -Volume = 11154.6398 -SHAKE stats (type/ave/delta) on step 169000 - 3 1.00001 5.2443e-06 - 4 109.47 0.000549345 ----------------- Step 169000 ----- CPU = 487.4203 (sec) ---------------- -TotEng = -3406.8287 KinEng = 638.8282 Temp = 294.3868 -PotEng = -4045.6569 E_bond = 3.4758 E_angle = 4.2149 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.8770 -E_coul = 14820.5434 E_long = -19659.7679 Press = 451.0282 -Volume = 10956.1334 -SHAKE stats (type/ave/delta) on step 170000 - 3 0.999994 5.95582e-06 - 4 109.47 0.000485248 ----------------- Step 170000 ----- CPU = 490.2189 (sec) ---------------- -TotEng = -3373.1979 KinEng = 630.5830 Temp = 290.5873 -PotEng = -4003.7809 E_bond = 1.8546 E_angle = 3.1629 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.3109 -E_coul = 14914.6234 E_long = -19660.7327 Press = -295.7007 -Volume = 11033.2100 -SHAKE stats (type/ave/delta) on step 171000 - 3 1.00007 5.74627e-06 - 4 109.47 0.000478217 ----------------- Step 171000 ----- CPU = 493.0045 (sec) ---------------- -TotEng = -3376.6345 KinEng = 666.6413 Temp = 307.2038 -PotEng = -4043.2758 E_bond = 1.7380 E_angle = 2.1979 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.5209 -E_coul = 14801.7417 E_long = -19659.4743 Press = 729.0194 -Volume = 10959.0037 -SHAKE stats (type/ave/delta) on step 172000 - 3 1.00012 1.14642e-05 - 4 109.47 0.000967425 ----------------- Step 172000 ----- CPU = 495.8187 (sec) ---------------- -TotEng = -3374.3357 KinEng = 654.8660 Temp = 301.7774 -PotEng = -4029.2017 E_bond = 1.5036 E_angle = 3.9766 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.5537 -E_coul = 14913.0771 E_long = -19663.3127 Press = -736.8370 -Volume = 10752.8507 -SHAKE stats (type/ave/delta) on step 173000 - 3 1.00001 6.56029e-06 - 4 109.47 0.000635969 ----------------- Step 173000 ----- CPU = 498.7069 (sec) ---------------- -TotEng = -3389.5278 KinEng = 664.3654 Temp = 306.1550 -PotEng = -4053.8932 E_bond = 2.1152 E_angle = 1.3228 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.7913 -E_coul = 14807.5413 E_long = -19662.6639 Press = 699.1520 -Volume = 11008.2501 -SHAKE stats (type/ave/delta) on step 174000 - 3 0.999959 4.46643e-06 - 4 109.47 0.000426321 ----------------- Step 174000 ----- CPU = 501.5370 (sec) ---------------- -TotEng = -3366.6312 KinEng = 660.3895 Temp = 304.3228 -PotEng = -4027.0206 E_bond = 2.2211 E_angle = 3.1274 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.5374 -E_coul = 14893.5765 E_long = -19661.4830 Press = -353.7406 -Volume = 10949.3759 -SHAKE stats (type/ave/delta) on step 175000 - 3 1.00006 6.02188e-06 - 4 109.47 0.000555384 ----------------- Step 175000 ----- CPU = 504.2958 (sec) ---------------- -TotEng = -3340.3695 KinEng = 683.4570 Temp = 314.9528 -PotEng = -4023.8265 E_bond = 1.4370 E_angle = 2.3146 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.4190 -E_coul = 14854.3908 E_long = -19658.3878 Press = 612.1355 -Volume = 10780.8917 -SHAKE stats (type/ave/delta) on step 176000 - 3 1.00006 4.95427e-06 - 4 109.47 0.000460893 ----------------- Step 176000 ----- CPU = 507.0656 (sec) ---------------- -TotEng = -3354.6619 KinEng = 635.6993 Temp = 292.9450 -PotEng = -3990.3611 E_bond = 1.1150 E_angle = 0.9311 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.1701 -E_coul = 14982.9770 E_long = -19658.5543 Press = -1488.9386 -Volume = 11194.3994 -SHAKE stats (type/ave/delta) on step 177000 - 3 0.999975 4.53779e-06 - 4 109.47 0.000474505 ----------------- Step 177000 ----- CPU = 509.8678 (sec) ---------------- -TotEng = -3324.7657 KinEng = 653.0550 Temp = 300.9429 -PotEng = -3977.8207 E_bond = 2.8680 E_angle = 2.8383 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.0111 -E_coul = 14961.1238 E_long = -19660.6619 Press = 160.0724 -Volume = 10733.5672 -SHAKE stats (type/ave/delta) on step 178000 - 3 0.999999 3.62234e-06 - 4 109.47 0.000402116 ----------------- Step 178000 ----- CPU = 512.7514 (sec) ---------------- -TotEng = -3349.6862 KinEng = 665.4461 Temp = 306.6530 -PotEng = -4015.1323 E_bond = 0.4950 E_angle = 3.7576 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3041 -E_coul = 14913.7766 E_long = -19660.4657 Press = -372.8585 -Volume = 10920.3687 -SHAKE stats (type/ave/delta) on step 179000 - 3 1.00002 1.35324e-05 - 4 109.47 0.000883816 ----------------- Step 179000 ----- CPU = 515.7294 (sec) ---------------- -TotEng = -3378.3721 KinEng = 651.9921 Temp = 300.4531 -PotEng = -4030.3642 E_bond = 1.7310 E_angle = 2.4825 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.4694 -E_coul = 14880.3976 E_long = -19660.4447 Press = -698.4335 -Volume = 11005.2307 -SHAKE stats (type/ave/delta) on step 180000 - 3 0.999934 8.89177e-06 - 4 109.47 0.000787643 ----------------- Step 180000 ----- CPU = 518.5002 (sec) ---------------- -TotEng = -3412.9989 KinEng = 664.8666 Temp = 306.3859 -PotEng = -4077.8655 E_bond = 1.4557 E_angle = 2.8758 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.2293 -E_coul = 14808.4834 E_long = -19657.9096 Press = -385.6632 -Volume = 10902.3421 -SHAKE stats (type/ave/delta) on step 181000 - 3 1 8.42573e-06 - 4 109.47 0.000704698 ----------------- Step 181000 ----- CPU = 521.2881 (sec) ---------------- -TotEng = -3454.8784 KinEng = 641.5335 Temp = 295.6335 -PotEng = -4096.4119 E_bond = 2.5992 E_angle = 0.9559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.9799 -E_coul = 14754.2511 E_long = -19663.1982 Press = 654.7967 -Volume = 10707.9188 -SHAKE stats (type/ave/delta) on step 182000 - 3 0.999937 5.21064e-06 - 4 109.47 0.000390266 ----------------- Step 182000 ----- CPU = 524.1193 (sec) ---------------- -TotEng = -3413.5590 KinEng = 649.1446 Temp = 299.1409 -PotEng = -4062.7036 E_bond = 0.8528 E_angle = 2.8127 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 839.8613 -E_coul = 14754.5337 E_long = -19660.7642 Press = 1774.6635 -Volume = 10790.2314 -SHAKE stats (type/ave/delta) on step 183000 - 3 1.00004 4.08773e-06 - 4 109.47 0.000396161 ----------------- Step 183000 ----- CPU = 526.9424 (sec) ---------------- -TotEng = -3304.6105 KinEng = 683.9061 Temp = 315.1598 -PotEng = -3988.5165 E_bond = 0.9482 E_angle = 3.3145 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.3227 -E_coul = 14988.6922 E_long = -19660.7941 Press = -1212.2021 -Volume = 10804.6394 -SHAKE stats (type/ave/delta) on step 184000 - 3 0.99997 1.29036e-05 - 4 109.47 0.00115095 ----------------- Step 184000 ----- CPU = 529.6874 (sec) ---------------- -TotEng = -3389.5555 KinEng = 631.2384 Temp = 290.8893 -PotEng = -4020.7939 E_bond = 1.7207 E_angle = 3.2433 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3829 -E_coul = 14935.9283 E_long = -19661.0691 Press = -866.5732 -Volume = 10673.8657 -SHAKE stats (type/ave/delta) on step 185000 - 3 1.00011 4.89012e-06 - 4 109.47 0.000389315 ----------------- Step 185000 ----- CPU = 532.4280 (sec) ---------------- -TotEng = -3374.7782 KinEng = 654.4280 Temp = 301.5756 -PotEng = -4029.2062 E_bond = 2.2437 E_angle = 2.3011 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3400 -E_coul = 14857.0355 E_long = -19661.1265 Press = 515.8396 -Volume = 10808.5356 -SHAKE stats (type/ave/delta) on step 186000 - 3 1.00004 4.12924e-06 - 4 109.47 0.000386083 ----------------- Step 186000 ----- CPU = 535.1571 (sec) ---------------- -TotEng = -3413.3386 KinEng = 630.1263 Temp = 290.3768 -PotEng = -4043.4649 E_bond = 0.6828 E_angle = 2.6800 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.3733 -E_coul = 14840.1945 E_long = -19659.3956 Press = 92.6842 -Volume = 10920.2777 -SHAKE stats (type/ave/delta) on step 187000 - 3 1.00005 8.75526e-06 - 4 109.47 0.000555188 ----------------- Step 187000 ----- CPU = 537.8751 (sec) ---------------- -TotEng = -3345.2810 KinEng = 643.1992 Temp = 296.4011 -PotEng = -3988.4802 E_bond = 1.2720 E_angle = 5.0280 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6983 -E_coul = 14936.3759 E_long = -19661.8543 Press = -660.8484 -Volume = 11086.8345 -SHAKE stats (type/ave/delta) on step 188000 - 3 0.999898 5.16044e-06 - 4 109.47 0.000556949 ----------------- Step 188000 ----- CPU = 540.6614 (sec) ---------------- -TotEng = -3364.7365 KinEng = 643.9434 Temp = 296.7441 -PotEng = -4008.6799 E_bond = 1.9051 E_angle = 2.6403 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.9789 -E_coul = 14906.0342 E_long = -19661.2384 Press = 209.7273 -Volume = 10775.9316 -SHAKE stats (type/ave/delta) on step 189000 - 3 0.999959 4.09299e-06 - 4 109.47 0.000375729 ----------------- Step 189000 ----- CPU = 543.3715 (sec) ---------------- -TotEng = -3389.8769 KinEng = 658.2249 Temp = 303.3253 -PotEng = -4048.1019 E_bond = 0.8845 E_angle = 3.8065 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.5694 -E_coul = 14834.7453 E_long = -19659.1076 Press = -419.5110 -Volume = 11268.2437 -SHAKE stats (type/ave/delta) on step 190000 - 3 1.00006 1.11228e-05 - 4 109.47 0.000871196 ----------------- Step 190000 ----- CPU = 546.2414 (sec) ---------------- -TotEng = -3344.0295 KinEng = 683.6271 Temp = 315.0312 -PotEng = -4027.6565 E_bond = 3.5981 E_angle = 2.8716 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7883 -E_coul = 14868.0937 E_long = -19660.0082 Press = -298.2063 -Volume = 11005.2609 -SHAKE stats (type/ave/delta) on step 191000 - 3 1.00009 7.38632e-06 - 4 109.47 0.000571751 ----------------- Step 191000 ----- CPU = 548.9945 (sec) ---------------- -TotEng = -3342.6671 KinEng = 656.2429 Temp = 302.4120 -PotEng = -3998.9100 E_bond = 2.1045 E_angle = 2.4439 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.5152 -E_coul = 14899.6056 E_long = -19659.5793 Press = 110.6726 -Volume = 11112.5101 -SHAKE stats (type/ave/delta) on step 192000 - 3 0.999932 9.7463e-06 - 4 109.47 0.00129009 ----------------- Step 192000 ----- CPU = 551.7823 (sec) ---------------- -TotEng = -3401.9701 KinEng = 629.2023 Temp = 289.9510 -PotEng = -4031.1724 E_bond = 2.2957 E_angle = 6.5245 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.4198 -E_coul = 14797.0040 E_long = -19660.4164 Press = 1314.6875 -Volume = 10857.3591 -SHAKE stats (type/ave/delta) on step 193000 - 3 1.00001 5.10895e-06 - 4 109.47 0.000442237 ----------------- Step 193000 ----- CPU = 554.5179 (sec) ---------------- -TotEng = -3368.2737 KinEng = 647.0186 Temp = 298.1612 -PotEng = -4015.2923 E_bond = 1.8328 E_angle = 4.2528 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.5810 -E_coul = 14946.4557 E_long = -19660.4146 Press = -1493.5148 -Volume = 10924.6318 -SHAKE stats (type/ave/delta) on step 194000 - 3 1.00007 4.29237e-06 - 4 109.47 0.000390515 ----------------- Step 194000 ----- CPU = 557.2795 (sec) ---------------- -TotEng = -3318.5638 KinEng = 691.7256 Temp = 318.7632 -PotEng = -4010.2894 E_bond = 2.4981 E_angle = 2.2289 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.5140 -E_coul = 14915.8431 E_long = -19661.3734 Press = -650.0844 -Volume = 11128.2519 -SHAKE stats (type/ave/delta) on step 195000 - 3 1.00012 5.30332e-06 - 4 109.47 0.000531929 ----------------- Step 195000 ----- CPU = 560.0275 (sec) ---------------- -TotEng = -3370.5476 KinEng = 651.6238 Temp = 300.2833 -PotEng = -4022.1713 E_bond = 2.5760 E_angle = 3.9513 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.5104 -E_coul = 14858.1040 E_long = -19663.3130 Press = 300.0592 -Volume = 11186.3180 -SHAKE stats (type/ave/delta) on step 196000 - 3 1.00006 5.18303e-06 - 4 109.47 0.000550277 ----------------- Step 196000 ----- CPU = 562.7674 (sec) ---------------- -TotEng = -3346.9759 KinEng = 621.2250 Temp = 286.2749 -PotEng = -3968.2009 E_bond = 0.7588 E_angle = 3.7651 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.9793 -E_coul = 14979.0578 E_long = -19657.7619 Press = -767.6229 -Volume = 11041.5878 -SHAKE stats (type/ave/delta) on step 197000 - 3 0.999946 9.41423e-06 - 4 109.47 0.000711487 ----------------- Step 197000 ----- CPU = 565.5046 (sec) ---------------- -TotEng = -3284.9453 KinEng = 696.3865 Temp = 320.9111 -PotEng = -3981.3318 E_bond = 2.7536 E_angle = 1.9522 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.7002 -E_coul = 14975.5163 E_long = -19658.2541 Press = -717.4402 -Volume = 10724.5144 -SHAKE stats (type/ave/delta) on step 198000 - 3 0.99991 1.40245e-05 - 4 109.47 0.00206325 ----------------- Step 198000 ----- CPU = 568.3125 (sec) ---------------- -TotEng = -3331.5290 KinEng = 669.5490 Temp = 308.5437 -PotEng = -4001.0780 E_bond = 1.4047 E_angle = 1.9224 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.5541 -E_coul = 14956.0578 E_long = -19661.0171 Press = -656.1728 -Volume = 10904.2509 -SHAKE stats (type/ave/delta) on step 199000 - 3 0.99993 8.35649e-06 - 4 109.47 0.00060275 ----------------- Step 199000 ----- CPU = 571.0758 (sec) ---------------- -TotEng = -3358.5069 KinEng = 658.0946 Temp = 303.2653 -PotEng = -4016.6015 E_bond = 3.3520 E_angle = 1.4479 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 828.8928 -E_coul = 14809.0938 E_long = -19659.3880 Press = 2005.6369 -Volume = 10672.0837 -SHAKE stats (type/ave/delta) on step 200000 - 3 0.999889 8.27986e-06 - 4 109.47 0.000683139 ----------------- Step 200000 ----- CPU = 573.8493 (sec) ---------------- -TotEng = -3388.6912 KinEng = 656.3001 Temp = 302.4383 -PotEng = -4044.9912 E_bond = 1.8588 E_angle = 1.0911 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.3618 -E_coul = 14842.5492 E_long = -19661.8521 Press = -157.1481 -Volume = 11167.1974 -Loop time of 573.849 on 8 procs for 200000 steps with 1089 atoms + estimated absolute RMS force accuracy = 0.0020328676 + estimated relative force accuracy = 6.1219205e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 5415 1152 +Neighbor list info ... + update every 1 steps, delay 10 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 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/coul/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +SHAKE stats (type/ave/delta/count) on step 0 + 3 2.00000 1.80042e-05 1080 + 4 328.410 0.00132295 360 +Per MPI rank memory allocation (min/avg/max) = 16.58 | 16.58 | 16.58 Mbytes +Step CPU TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Volume Density + 0 0 780.01261 972.9364 -192.9238 -201.60296 22007.591 -21999.1 448.35165 1616.5365 19438.038 0.56189244 + 1000 3.3748651 -3238.2101 662.30998 -3900.5201 737.82545 17679.32 -22318.527 305.20779 -6.1174519 11694.312 0.93396578 + 2000 6.3765166 -3304.0117 702.69843 -4006.7101 759.97505 17558.646 -22326.002 323.81973 263.09143 10954.372 0.99705279 + 3000 9.5515233 -3374.3105 645.61122 -4019.9217 794.90163 17506.156 -22322.4 297.51262 594.37679 11019.107 0.9911953 + 4000 12.958468 -3307.504 654.07095 -3961.575 746.46522 17612.789 -22323.459 301.41106 110.01443 11087.214 0.98510653 + 5000 16.813279 -3434.1524 650.2412 -4084.3936 766.73215 17473.668 -22328.042 299.64622 -1.7739979 10732.507 1.0176641 + 6000 21.010615 -3439.4762 640.45979 -4079.9359 767.52405 17477.339 -22325.67 295.13872 -154.02577 10730.068 1.0178954 + 7000 25.134978 -3388.8767 667.10821 -4055.9849 772.91969 17493.63 -22328.04 307.41893 341.4326 10687.358 1.0219632 + 8000 29.241824 -3334.37 658.31793 -3992.6879 709.12852 17619.664 -22324.781 303.36816 -434.38827 10879.048 1.0039561 + 9000 33.364405 -3304.4335 678.70996 -3983.1434 735.09959 17601.804 -22321.575 312.76529 -336.74336 11005.452 0.99242513 +SHAKE stats (type/ave/delta/count) on step 10000 + 3 1.99998 3.56761e-06 1080 + 4 328.410 0.000352385 360 + 10000 37.461728 -3383.5611 641.53744 -4025.0985 716.5926 17581.337 -22326.478 295.63532 -782.08747 10862.615 1.0054749 + 11000 41.513091 -3424.1746 642.91395 -4067.0886 782.36209 17478.651 -22330.169 296.26965 350.91193 10726.93 1.0181931 + 12000 45.47721 -3425.9696 642.46904 -4068.4387 797.17786 17458.658 -22326.536 296.06463 552.98799 10814.186 1.0099777 + 13000 49.035638 -3348.7011 637.57839 -3986.2794 644.56168 17692.915 -22325.724 293.8109 -1936.3808 11072.183 0.98644381 + 14000 53.060766 -3315.5888 646.19172 -3961.7806 725.82424 17637.109 -22326.812 297.78013 -226.61351 10817.842 1.0096364 + 15000 57.362533 -3336.2662 673.24044 -4009.5066 773.06522 17543.101 -22328.568 310.2448 444.81472 10869.684 1.004821 + 16000 61.146961 -3316.9386 675.80128 -3992.7399 779.98631 17546.844 -22323.883 311.4249 1018.2382 10811.628 1.0102167 + 17000 63.859432 -3353.077 668.7257 -4021.8027 738.465 17566.455 -22329.111 308.16431 -113.47555 10910.326 1.001078 + 18000 67.801168 -3415.5681 651.27071 -4066.8388 789.03425 17468.76 -22327.044 300.12064 430.7433 10685.11 1.0221782 + 19000 71.324 -3378.5007 650.90222 -4029.4029 840.23525 17453.446 -22324.497 299.95083 1692.7012 10720.345 1.0188186 +SHAKE stats (type/ave/delta/count) on step 20000 + 3 2.00002 5.70003e-06 1080 + 4 328.410 0.000653381 360 + 20000 73.938984 -3359.2107 688.23756 -4047.4483 743.45106 17532.631 -22326.125 317.15582 -141.38396 10929.69 0.99930437 + 21000 77.967393 -3408.9183 666.14016 -4075.0585 828.24037 17421.652 -22326.71 306.97283 1230.0805 10763.923 1.0146939 + 22000 81.145923 -3414.9048 635.17582 -4050.0806 770.07947 17505.332 -22327.462 292.70374 -45.793127 10997.983 0.99309911 + 23000 85.42702 -3346.7918 652.79995 -3999.5918 743.22428 17577.075 -22321.208 300.82535 -378.80955 11160.48 0.97863955 + 24000 89.437582 -3426.034 619.67131 -4045.7053 748.18153 17531.04 -22327.12 285.55891 -600.65298 11128.807 0.98142474 + 25000 93.15213 -3372.6532 660.66379 -4033.317 767.13954 17526.142 -22327.746 304.44919 571.54195 10637.49 1.0267542 + 26000 96.270675 -3318.5849 681.64914 -4000.234 708.36696 17613.811 -22324.644 314.11973 -1187.9068 11132.007 0.98114263 + 27000 100.49684 -3400.1088 627.22946 -4027.3383 779.5918 17518.335 -22327.02 289.04188 278.45582 10923.017 0.99991486 + 28000 104.76967 -3310.6052 667.27033 -3977.8755 709.47794 17634.653 -22324.081 307.49364 41.070834 10634.506 1.0270422 + 29000 109.15286 -3314.9985 661.79639 -3976.7949 697.25309 17649.843 -22325.811 304.97112 -456.2515 10713.303 1.0194883 +SHAKE stats (type/ave/delta/count) on step 30000 + 3 2.00009 6.44373e-06 1080 + 4 328.410 0.000530450 360 + 30000 113.52961 -3376.8956 643.78209 -4020.6777 766.44737 17535.455 -22325.354 296.66971 -309.11752 11173.895 0.97746457 + 31000 117.8463 -3324.2198 664.76268 -3988.9825 767.89705 17562.477 -22321.816 306.33805 359.4652 11005.535 0.99241764 + 32000 122.0696 -3336.573 651.73273 -3988.3058 769.4278 17564.976 -22325.328 300.33355 763.51689 10907.178 1.0013669 + 33000 126.31106 -3437.4836 623.27014 -4060.7538 798.93422 17464.296 -22325.613 287.21733 496.60721 11032.621 0.98998118 + 34000 130.53901 -3350.8158 654.34061 -4005.1564 739.8574 17579.667 -22327.983 301.53532 -125.01845 10834.847 1.0080518 + 35000 134.7759 -3406.9659 614.40412 -4021.37 765.22145 17534.982 -22325.005 283.13166 -30.941657 10893.685 1.0026072 + 36000 139.03564 -3286.4339 663.47121 -3949.9051 777.51832 17595.992 -22325.139 305.74291 931.75589 11008.393 0.99215993 + 37000 143.28801 -3346.088 679.32354 -4025.4115 757.07491 17538.464 -22324.82 313.04803 42.674295 10905.669 1.0015054 + 38000 147.46999 -3314.6663 655.68982 -3970.3561 731.9532 17620.281 -22325.62 302.15707 -373.73242 10983.297 0.99442695 + 39000 151.68189 -3318.3888 645.17019 -3963.5589 766.52306 17590.04 -22323.757 297.30938 563.2502 10977.283 0.99497181 +SHAKE stats (type/ave/delta/count) on step 40000 + 3 1.99996 3.62102e-06 1080 + 4 328.410 0.000363210 360 + 40000 155.50767 -3375.9751 656.81075 -4032.7858 711.05526 17578.335 -22325.646 302.67362 -1109.7927 11082.39 0.9855353 + 41000 159.58494 -3380.1707 634.4329 -4014.6036 689.05915 17624.008 -22330.44 292.36139 -1419.0977 10981.512 0.9945886 + 42000 163.845 -3344.9777 672.24266 -4017.2204 781.88986 17524.129 -22327.583 309.785 653.18728 10697.875 1.0209586 + 43000 168.0498 -3386.2119 629.5807 -4015.7926 713.96606 17591.362 -22325.613 290.12538 -1225.9946 11139.129 0.98051531 + 44000 172.25325 -3403.0467 646.26288 -4049.3095 762.19282 17508.654 -22324.276 297.81292 -630.92901 11077.902 0.98593463 + 45000 176.44895 -3352.172 639.20257 -3991.3745 771.24515 17557.676 -22323.626 294.55936 82.000581 11115.918 0.98256272 + 46000 180.58733 -3410.0451 650.49139 -4060.5365 767.08986 17497.061 -22328.006 299.76151 61.38878 10899.195 1.0021003 + 47000 184.80002 -3412.5807 641.25659 -4053.8373 729.75303 17538.526 -22326.061 295.5059 -683.41025 10779.165 1.0132591 + 48000 189.04841 -3349.6391 646.98693 -3996.626 768.54065 17555.345 -22323.644 298.14658 146.73604 10989.277 0.99388582 + 49000 193.21165 -3375.7572 640.30065 -4016.0579 763.51182 17543.579 -22327.459 295.06538 203.28754 10862.861 1.0054522 +SHAKE stats (type/ave/delta/count) on step 50000 + 3 1.99973 6.79540e-06 1080 + 4 328.410 0.000513632 360 + 50000 197.38016 -3303.6544 670.27206 -3973.9264 744.94096 17597.229 -22323.516 308.8769 188.89875 11136.529 0.98074421 + 51000 201.49483 -3363.2585 649.53584 -4012.7944 791.9236 17518.445 -22326.531 299.32117 366.47573 11079.629 0.98578093 + 52000 205.65938 -3350.6411 639.33946 -3989.9805 821.98346 17506.457 -22324.663 294.62245 1172.9055 10952.087 0.99726076 + 53000 208.61255 -3359.5954 649.0501 -4008.6455 740.34417 17573.83 -22327.786 299.09733 -139.98759 10999.322 0.9929782 + 54000 211.22055 -3345.2439 656.5326 -4001.7765 774.59155 17546.602 -22327.643 302.54544 884.90275 10817.24 1.0096925 + 55000 215.29784 -3345.5557 647.88436 -3993.4401 804.92832 17519.967 -22321.674 298.56013 1244.0601 10900.081 1.0020189 + 56000 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621.37988 -3426.9783 630.95562 -4057.934 808.41251 17457.267 -22326.595 290.75898 856.70249 10802.526 1.0110678 + 155000 625.5028 -3434.5307 648.34197 -4082.8727 731.12943 17511.217 -22327.381 298.77101 -1082.4636 10941.46 0.99822942 + 156000 629.66394 -3318.6417 646.50582 -3965.1475 758.8023 17595.538 -22323.654 297.92487 346.35244 10906.478 1.0014312 + 157000 633.81436 -3334.1754 652.29727 -3986.4726 728.51775 17604.558 -22323.686 300.59371 -378.68091 11095.245 0.98439349 + 158000 638.16841 -3319.5485 679.70122 -3999.2497 811.87256 17511.468 -22326.192 313.22208 1332.3149 10747.892 1.0162074 + 159000 641.98526 -3304.3919 669.19681 -3973.5887 735.01401 17609.158 -22324.713 308.3814 9.391468 10879.852 1.0038819 +SHAKE stats (type/ave/delta/count) on step 160000 + 3 2.00032 1.23429e-05 1080 + 4 328.410 0.00118122 360 + 160000 645.81828 -3395.8466 651.14693 -4046.9935 793.93417 17483.767 -22328.806 300.0636 349.82557 11042.654 0.98908165 + 161000 650.01466 -3351.6819 670.67847 -4022.3604 761.34213 17541.749 -22328.758 309.06419 357.31786 10804.773 1.0108576 + 162000 654.17833 -3395.9029 613.95659 -4009.8595 729.98398 17581.515 -22324.66 282.92543 -399.2453 10894.909 1.0024946 + 163000 658.33051 -3405.7822 664.48069 -4070.2629 749.35982 17504.722 -22329.411 306.20811 -828.28188 10993.131 0.99353736 + 164000 662.5 -3356.0668 654.7628 -4010.8296 789.94408 17521.451 -22325.665 301.72988 627.88659 11013.267 0.99172089 + 165000 666.72116 -3406.0445 701.43018 -4107.4746 773.16241 17445.954 -22331.053 323.23529 -301.49421 11093.637 0.98453615 + 166000 670.82646 -3305.3375 669.20837 -3974.5459 690.2403 17656.469 -22326.339 308.38673 -573.76732 10675.92 1.0230581 + 167000 675.04821 -3343.102 683.3724 -4026.4744 774.08384 17518.55 -22323.409 314.91384 522.96146 10813.97 1.0099979 + 168000 679.26108 -3421.7254 644.97059 -4066.696 806.9078 17447.506 -22323.721 297.2174 427.75792 10951.815 0.99728552 + 169000 683.45427 -3339.627 666.69314 -4006.3201 759.67922 17553.41 -22325.085 307.22765 579.77684 10690.18 1.0216934 +SHAKE stats (type/ave/delta/count) on step 170000 + 3 1.99997 5.15650e-06 1080 + 4 328.410 0.000385198 360 + 170000 687.56023 -3323.7269 668.32452 -3992.0514 722.24317 17603.352 -22321.87 307.97943 -354.26243 10941.345 0.99823983 + 171000 691.68337 -3371.3205 664.92529 -4036.2458 794.47405 17487.336 -22321.542 306.41299 -70.230839 11307.158 0.96594444 + 172000 695.83533 -3363.5213 644.48586 -4008.0072 739.21288 17573.253 -22323.399 296.99403 -342.05481 10898.914 1.0021262 + 173000 700.01915 -3358.0004 660.33861 -4018.339 783.83235 17520.375 -22326.052 304.29934 724.16017 10810.883 1.0102863 + 174000 703.54606 -3418.7222 644.35065 -4063.0728 768.81161 17494.845 -22330.39 296.93172 35.320789 10864.23 1.0053255 + 175000 707.44726 -3360.8151 647.27134 -4008.0865 771.48332 17544.383 -22326.64 298.27764 361.04145 10974.938 0.99518437 + 176000 711.63521 -3393.5671 638.79167 -4032.3587 723.1778 17568.237 -22327.606 294.37001 -512.38207 10723.399 1.0185285 + 177000 715.85351 -3401.9446 620.98436 -4022.929 742.82705 17557.217 -22326.364 286.16399 -455.91529 11004.782 0.9924855 + 178000 720.03732 -3364.2823 659.17191 -4023.4542 799.96849 17496.535 -22326.239 303.7617 668.93617 10803.151 1.0110094 + 179000 724.23325 -3361.5668 640.90591 -4002.4727 800.01496 17517.366 -22325.743 295.3443 1356.7539 10848.809 1.0067545 +SHAKE stats (type/ave/delta/count) on step 180000 + 3 2.00002 5.63335e-06 1080 + 4 328.410 0.000621470 360 + 180000 728.45345 -3391.6768 666.51196 -4058.1888 755.19086 17510.013 -22328.637 307.14416 447.41412 10632.294 1.0272559 + 181000 732.63098 -3384.721 616.31527 -4001.0362 741.89696 17579.646 -22327.291 284.01237 -232.49503 10913.666 1.0007715 + 182000 736.83829 -3395.4147 639.80884 -4035.2235 757.65719 17528.747 -22325.125 294.83874 -494.06661 11064.714 0.98710971 + 183000 741.07279 -3349.9854 668.88455 -4018.87 755.04518 17548.048 -22326.781 308.23751 -72.305608 11061.61 0.98738675 + 184000 745.27105 -3417.4031 634.82451 -4052.2276 779.96498 17490.851 -22327.631 292.54185 746.26941 10767.283 1.0143773 + 185000 749.49387 -3367.3304 641.87099 -4009.2014 838.03686 17474.253 -22325.9 295.78903 1054.5288 10956.587 0.99685124 + 186000 753.73556 -3351.4353 638.82454 -3990.2598 744.94178 17584.578 -22324.373 294.38516 422.2437 10784.02 1.0128029 + 187000 757.94366 -3387.1755 636.44272 -4023.6182 738.99248 17556.38 -22324.307 293.28756 -167.57482 10847.411 1.0068842 + 188000 762.1131 -3344.5392 631.37052 -3975.9098 736.23432 17608.087 -22325.824 290.95017 401.44461 10707.844 1.020008 + 189000 765.52811 -3407.0711 634.37759 -4041.4487 793.49525 17486.844 -22326.511 292.3359 696.07444 10606.886 1.0297166 +SHAKE stats (type/ave/delta/count) on step 190000 + 3 1.99976 8.34985e-06 1080 + 4 328.410 0.000805511 360 + 190000 769.35011 -3387.0472 651.65692 -4038.7041 742.4154 17542.432 -22328.401 300.29862 -419.2607 11024.812 0.9906824 + 191000 773.50585 -3347.7439 660.40761 -4008.1515 732.15181 17581.571 -22324.806 304.33114 -190.0712 10971.13 0.9955298 + 192000 777.26181 -3454.8506 631.21664 -4086.0672 791.99975 17445.681 -22328.881 290.87926 -77.338431 10816.579 1.0097543 + 193000 780.31278 -3302.0081 673.5702 -3975.5783 721.03413 17622.093 -22322.58 310.39676 -828.27802 11186.451 0.97636746 + 194000 784.439 -3355.3434 669.09366 -4024.4371 741.96586 17553.947 -22326.846 308.33387 -65.405771 11172.085 0.97762295 + 195000 788.65438 -3425.4294 633.85707 -4059.2864 776.20548 17484.718 -22326.074 292.09603 780.72511 10769.817 1.0141386 + 196000 792.83745 -3380.993 603.90252 -3984.8955 720.62784 17617.206 -22327.677 278.29228 -676.70519 10820.998 1.0093419 + 197000 797.11311 -3377.7171 640.67544 -4018.3926 750.99911 17551.42 -22325.011 295.2381 -196.90665 10864.913 1.0052623 + 198000 801.31808 -3350.3669 667.64935 -4018.0163 720.96949 17580.062 -22324.029 307.6683 -381.96607 10846.909 1.0069308 + 199000 805.54129 -3355.87 645.13781 -4001.0079 713.04994 17605.704 -22326.629 297.29446 -763.13228 10783.613 1.0128411 +SHAKE stats (type/ave/delta/count) on step 200000 + 3 2.00028 1.46541e-05 1080 + 4 328.410 0.00116365 360 + 200000 809.74655 -3405.6455 622.03173 -4027.6772 688.99195 17605.542 -22327.132 286.64664 -1339.2795 10900.9 1.0019436 +Loop time of 809.747 on 12 procs for 200000 steps with 1089 atoms -Pair time (%) = 269.049 (46.885) -Bond time (%) = 0.215344 (0.0375263) -Kspce time (%) = 108.374 (18.8854) -Neigh time (%) = 38.9965 (6.79559) -Comm time (%) = 56.2015 (9.79377) -Outpt time (%) = 0.0101846 (0.00177478) -Other time (%) = 101.003 (17.6009) +Performance: 42.680 ns/day, 0.562 hours/ns, 246.991 timesteps/s +91.1% CPU use with 12 MPI tasks x 1 OpenMP threads -FFT time (% of Kspce) = 20.5475 (18.9598) -FFT Gflps 3d (1d only) = 5.33768 34.0723 +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 256.2 | 269.52 | 279.21 | 43.2 | 33.28 +Bond | 0.17747 | 0.33321 | 0.71894 | 29.0 | 0.04 +Kspace | 260.67 | 269.29 | 281.74 | 39.8 | 33.26 +Neigh | 41.968 | 42.058 | 42.132 | 0.8 | 5.19 +Comm | 65.612 | 68.001 | 73.265 | 24.1 | 8.40 +Output | 0.013068 | 0.013479 | 0.017464 | 1.0 | 0.00 +Modify | 144.63 | 151.62 | 154.01 | 21.0 | 18.72 +Other | | 8.907 | | | 1.10 -Nlocal: 136.125 ave 143 max 129 min -Histogram: 1 0 1 1 1 0 2 1 0 1 -Nghost: 4141.5 ave 4199 max 4119 min -Histogram: 4 0 1 1 1 0 0 0 0 1 -Neighs: 47821.9 ave 52991 max 44019 min -Histogram: 2 0 1 2 0 0 1 1 0 1 +Nlocal: 90.7500 ave 96 max 84 min +Histogram: 2 0 2 0 0 2 1 2 0 3 +Nghost: 3755.50 ave 3800 max 3722 min +Histogram: 2 1 3 1 0 2 0 1 0 2 +Neighs: 32458.1 ave 34788 max 27271 min +Histogram: 1 0 0 0 1 2 2 0 2 4 + +Total # of neighbors = 389497 +Ave neighs/atom = 357.66483 +Ave special neighs/atom = 2.0495868 +Neighbor list builds = 16526 +Dangerous builds = 2670 -Total # of neighbors = 382575 -Ave neighs/atom = 351.309 -Ave special neighs/atom = 2.04959 -Neighbor list builds = 16562 -Dangerous builds = 2762 reset_timestep 0 variable dlambda equal 1.0 @@ -1930,34 +419,24 @@ variable dqC equal -0.24*v_dlambda+0.48*(1.0-v_dlambda) variable dqH equal 0.06*v_dlambda variable dqF equal -0.12*(1.0-v_dlambda) -compute cFEP all fep ${temp} pair lj/cut/coul/long/soft lambda 2 4*5 v_dlambda pair lj/cut/coul/long/soft lambda 3 4*5 v_minusdl atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF -compute cFEP all fep 300 pair lj/cut/coul/long/soft lambda 2 4*5 v_dlambda pair lj/cut/coul/long/soft lambda 3 4*5 v_minusdl atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF +compute FEP all fep ${temp} pair lj/cut/coul/long/soft lambda 2 4*5 v_dlambda pair lj/cut/coul/long/soft lambda 3 4*5 v_minusdl atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF +compute FEP all fep 300 pair lj/cut/coul/long/soft lambda 2 4*5 v_dlambda pair lj/cut/coul/long/soft lambda 3 4*5 v_minusdl atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF -fix fFEP all ave/time 1 1 100 c_cFEP[1] c_cFEP[2] file bar10.lmp +fix FEP all ave/time 1 1 100 c_FEP[1] c_FEP[2] file bar10.fep +dump TRAJ all custom 5000 dump.lammpstrj id mol type element xu yu zu +dump_modify TRAJ element C H F H O -# compute cRDF all rdf 100 1 1 -# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector - -# compute cMSD all msd -# fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps - -dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz -dump dCONF all custom 5000 dump.lammpstrj id mol type element x y z ix iy iz -dump_modify dCONF element C H F H O - -# restart ${nrestart} restart.*.lmp - -run ${nsteps} run 500000 PPPM initialization ... - G vector (1/distance) = 0.266998 - grid = 12 12 12 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.30763061 + grid = 20 20 20 stencil order = 5 - estimated absolute RMS force accuracy = 0.0265334 - estimated relative force accuracy = 7.99046e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2197 288 + estimated absolute RMS force accuracy = 0.0025933147 + estimated relative force accuracy = 7.8096903e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 4046 800 FEP settings ... temperature = 300.000000 tail no @@ -1966,4549 +445,746 @@ FEP settings ... 1-1 charge 2-2 charge 3-3 charge -SHAKE stats (type/ave/delta) on step 0 - 3 0.999889 8.27986e-06 - 4 109.47 0.000683139 -Memory usage per processor = 10.8915 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3388.4798 KinEng = 656.3001 Temp = 302.4383 -PotEng = -4044.7798 E_bond = 1.8588 E_angle = 1.0911 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.3618 -E_coul = 14609.1965 E_long = -19428.2881 Press = -157.8588 -Volume = 11167.1974 -SHAKE stats (type/ave/delta) on step 1000 - 3 0.999979 3.47713e-06 - 4 109.47 0.000376549 ----------------- Step 1000 ----- CPU = 2.4783 (sec) ---------------- -TotEng = -3429.0321 KinEng = 634.4319 Temp = 292.3609 -PotEng = -4063.4639 E_bond = 2.2957 E_angle = 2.1035 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.2409 -E_coul = 14559.0044 E_long = -19424.1085 Press = 17.2487 -Volume = 10978.8090 -SHAKE stats (type/ave/delta) on step 2000 - 3 1.00006 4.48697e-06 - 4 109.47 0.000400401 ----------------- Step 2000 ----- CPU = 4.9717 (sec) ---------------- -TotEng = -3354.5785 KinEng = 656.1291 Temp = 302.3595 -PotEng = -4010.7076 E_bond = 1.9847 E_angle = 2.1959 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3818 -E_coul = 14656.2165 E_long = -19426.4865 Press = 14.0584 -Volume = 11062.6378 -SHAKE stats (type/ave/delta) on step 3000 - 3 0.999973 1.49435e-05 - 4 109.47 0.00100569 ----------------- Step 3000 ----- CPU = 7.4722 (sec) ---------------- -TotEng = -3313.8089 KinEng = 660.8627 Temp = 304.5409 -PotEng = -3974.6716 E_bond = 1.6212 E_angle = 3.5918 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9332 -E_coul = 14673.3294 E_long = -19426.1473 Press = 488.4326 -Volume = 11024.6389 -SHAKE stats (type/ave/delta) on step 4000 - 3 0.999931 3.97335e-06 - 4 109.47 0.000429017 ----------------- Step 4000 ----- CPU = 9.9821 (sec) ---------------- -TotEng = -3385.0949 KinEng = 644.2103 Temp = 296.8671 -PotEng = -4029.3053 E_bond = 0.8695 E_angle = 3.6074 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6961 -E_coul = 14635.3578 E_long = -19427.8361 Press = 10.3294 -Volume = 10941.2405 -SHAKE stats (type/ave/delta) on step 5000 - 3 0.999994 1.66039e-05 - 4 109.47 0.0016301 ----------------- Step 5000 ----- CPU = 12.4507 (sec) ---------------- -TotEng = -3329.1674 KinEng = 648.2475 Temp = 298.7275 -PotEng = -3977.4149 E_bond = 1.5384 E_angle = 1.6399 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.9060 -E_coul = 14666.1696 E_long = -19426.6689 Press = 742.2943 -Volume = 10955.8628 -SHAKE stats (type/ave/delta) on step 6000 - 3 1.00001 5.68754e-06 - 4 109.47 0.000524651 ----------------- Step 6000 ----- CPU = 14.9139 (sec) ---------------- -TotEng = -3386.4019 KinEng = 639.0540 Temp = 294.4909 -PotEng = -4025.4559 E_bond = 1.9430 E_angle = 3.0699 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4720 -E_coul = 14645.1673 E_long = -19427.1081 Press = -144.3711 -Volume = 11060.5021 -SHAKE stats (type/ave/delta) on step 7000 - 3 0.999952 5.73677e-06 - 4 109.47 0.000429182 ----------------- Step 7000 ----- CPU = 17.3407 (sec) ---------------- -TotEng = -3407.4218 KinEng = 659.8396 Temp = 304.0694 -PotEng = -4067.2613 E_bond = 1.9660 E_angle = 3.3283 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.6640 -E_coul = 14571.8726 E_long = -19428.0923 Press = 30.9816 -Volume = 10943.6383 -SHAKE stats (type/ave/delta) on step 8000 - 3 1.00006 5.01818e-06 - 4 109.47 0.000408806 ----------------- Step 8000 ----- CPU = 19.8399 (sec) ---------------- -TotEng = -3334.7811 KinEng = 676.9205 Temp = 311.9407 -PotEng = -4011.7016 E_bond = 3.0132 E_angle = 3.1675 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.4886 -E_coul = 14630.7295 E_long = -19425.1003 Press = 581.1002 -Volume = 10892.0193 -SHAKE stats (type/ave/delta) on step 9000 - 3 0.999973 4.7691e-06 - 4 109.47 0.000411357 ----------------- Step 9000 ----- CPU = 22.3319 (sec) ---------------- -TotEng = -3379.0520 KinEng = 652.6611 Temp = 300.7613 -PotEng = -4031.7131 E_bond = 2.8009 E_angle = 2.8428 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8255 -E_coul = 14620.1244 E_long = -19424.3067 Press = 22.4615 -Volume = 10884.1324 -SHAKE stats (type/ave/delta) on step 10000 - 3 1.00005 4.86711e-06 - 4 109.47 0.000439878 ----------------- Step 10000 ----- CPU = 24.8890 (sec) ---------------- -TotEng = -3329.6784 KinEng = 657.4253 Temp = 302.9568 -PotEng = -3987.1037 E_bond = 2.2506 E_angle = 4.0576 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.3296 -E_coul = 14733.5067 E_long = -19424.2482 Press = -1174.5981 -Volume = 10969.7926 -SHAKE stats (type/ave/delta) on step 11000 - 3 0.999986 7.64124e-06 - 4 109.47 0.000558216 ----------------- Step 11000 ----- CPU = 27.6082 (sec) ---------------- -TotEng = -3364.8863 KinEng = 694.3344 Temp = 319.9654 -PotEng = -4059.2207 E_bond = 3.5446 E_angle = 1.7296 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.8266 -E_coul = 14569.1314 E_long = -19423.4528 Press = 1347.0267 -Volume = 10612.6724 -SHAKE stats (type/ave/delta) on step 12000 - 3 1.00001 6.32633e-06 - 4 109.47 0.000441889 ----------------- Step 12000 ----- CPU = 30.2051 (sec) ---------------- -TotEng = -3354.4345 KinEng = 681.2846 Temp = 313.9517 -PotEng = -4035.7191 E_bond = 1.6430 E_angle = 1.8645 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3509 -E_coul = 14659.1099 E_long = -19427.6874 Press = -836.9563 -Volume = 11152.9522 -SHAKE stats (type/ave/delta) on step 13000 - 3 1.00006 8.21841e-06 - 4 109.47 0.000647654 ----------------- Step 13000 ----- CPU = 32.8047 (sec) ---------------- -TotEng = -3330.0900 KinEng = 654.2926 Temp = 301.5132 -PotEng = -3984.3826 E_bond = 2.4154 E_angle = 3.4762 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9122 -E_coul = 14698.2097 E_long = -19427.3960 Press = -207.9900 -Volume = 10795.6233 -SHAKE stats (type/ave/delta) on step 14000 - 3 1.00002 1.84924e-05 - 4 109.47 0.00165485 ----------------- Step 14000 ----- CPU = 35.4346 (sec) ---------------- -TotEng = -3362.8481 KinEng = 701.6048 Temp = 323.3157 -PotEng = -4064.4529 E_bond = 2.4687 E_angle = 3.2724 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 827.0029 -E_coul = 14529.2236 E_long = -19426.4206 Press = 1441.3134 -Volume = 10741.8185 -SHAKE stats (type/ave/delta) on step 15000 - 3 0.999933 1.06765e-05 - 4 109.47 0.0010846 ----------------- Step 15000 ----- CPU = 38.0525 (sec) ---------------- -TotEng = -3400.1700 KinEng = 660.3308 Temp = 304.2958 -PotEng = -4060.5008 E_bond = 2.1033 E_angle = 4.5772 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.1298 -E_coul = 14584.6958 E_long = -19429.0069 Press = -134.9203 -Volume = 11027.5022 -SHAKE stats (type/ave/delta) on step 16000 - 3 0.999979 7.1673e-06 - 4 109.47 0.000834789 ----------------- Step 16000 ----- CPU = 40.6445 (sec) ---------------- -TotEng = -3331.6054 KinEng = 650.1036 Temp = 299.5828 -PotEng = -3981.7090 E_bond = 2.5835 E_angle = 4.6324 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.3955 -E_coul = 14720.7984 E_long = -19425.1187 Press = -784.7398 -Volume = 11025.7076 -SHAKE stats (type/ave/delta) on step 17000 - 3 0.999971 3.8163e-06 - 4 109.47 0.000621456 ----------------- Step 17000 ----- CPU = 43.2749 (sec) ---------------- -TotEng = -3368.9725 KinEng = 678.7620 Temp = 312.7893 -PotEng = -4047.7346 E_bond = 1.1474 E_angle = 4.2101 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0509 -E_coul = 14634.9117 E_long = -19426.0547 Press = -250.0736 -Volume = 10882.1800 -SHAKE stats (type/ave/delta) on step 18000 - 3 1.00003 6.42941e-06 - 4 109.47 0.000568091 ----------------- Step 18000 ----- CPU = 45.8386 (sec) ---------------- -TotEng = -3374.2507 KinEng = 636.6594 Temp = 293.3874 -PotEng = -4010.9101 E_bond = 2.3719 E_angle = 3.0415 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.7604 -E_coul = 14596.8487 E_long = -19423.9326 Press = 1066.0008 -Volume = 11010.2092 -SHAKE stats (type/ave/delta) on step 19000 - 3 1.00008 6.09148e-06 - 4 109.47 0.000547297 ----------------- Step 19000 ----- CPU = 48.4671 (sec) ---------------- -TotEng = -3330.1029 KinEng = 669.9890 Temp = 308.7465 -PotEng = -4000.0919 E_bond = 2.2700 E_angle = 3.8415 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.0528 -E_coul = 14648.3508 E_long = -19427.6070 Press = 204.3974 -Volume = 10886.9441 -SHAKE stats (type/ave/delta) on step 20000 - 3 0.999998 1.20508e-05 - 4 109.47 0.000962876 ----------------- Step 20000 ----- CPU = 51.0653 (sec) ---------------- -TotEng = -3365.8045 KinEng = 679.7833 Temp = 313.2599 -PotEng = -4045.5878 E_bond = 1.6224 E_angle = 3.9240 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 812.8129 -E_coul = 14559.2609 E_long = -19423.2080 Press = 1470.6239 -Volume = 10738.0974 -SHAKE stats (type/ave/delta) on step 21000 - 3 1.00002 3.98584e-06 - 4 109.47 0.000385569 ----------------- Step 21000 ----- CPU = 53.6437 (sec) ---------------- -TotEng = -3373.6221 KinEng = 639.1793 Temp = 294.5486 -PotEng = -4012.8013 E_bond = 1.0677 E_angle = 3.5036 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.2707 -E_coul = 14683.1845 E_long = -19429.8278 Press = -150.3999 -Volume = 10751.8484 -SHAKE stats (type/ave/delta) on step 22000 - 3 1.00008 6.32293e-06 - 4 109.47 0.000609147 ----------------- Step 22000 ----- CPU = 56.2769 (sec) ---------------- -TotEng = -3377.0347 KinEng = 645.9841 Temp = 297.6844 -PotEng = -4023.0188 E_bond = 3.1409 E_angle = 2.4844 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.8042 -E_coul = 14601.4803 E_long = -19425.9286 Press = 393.5131 -Volume = 10895.1958 -SHAKE stats (type/ave/delta) on step 23000 - 3 1.00015 3.88514e-06 - 4 109.47 0.000377708 ----------------- Step 23000 ----- CPU = 58.8607 (sec) ---------------- -TotEng = -3384.1543 KinEng = 654.3495 Temp = 301.5394 -PotEng = -4038.5037 E_bond = 1.7884 E_angle = 1.9531 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.8524 -E_coul = 14662.7535 E_long = -19427.8511 Press = -831.8902 -Volume = 10936.8758 -SHAKE stats (type/ave/delta) on step 24000 - 3 0.999921 4.08643e-06 - 4 109.47 0.000453209 ----------------- Step 24000 ----- CPU = 61.4601 (sec) ---------------- -TotEng = -3384.0267 KinEng = 658.5831 Temp = 303.4903 -PotEng = -4042.6097 E_bond = 3.5846 E_angle = 1.9204 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.2916 -E_coul = 14629.0954 E_long = -19425.5018 Press = 235.6379 -Volume = 10768.8640 -SHAKE stats (type/ave/delta) on step 25000 - 3 1.00001 9.15553e-06 - 4 109.47 0.00106704 ----------------- Step 25000 ----- CPU = 64.0430 (sec) ---------------- -TotEng = -3418.6628 KinEng = 636.7184 Temp = 293.4146 -PotEng = -4055.3812 E_bond = 1.6040 E_angle = 2.9675 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1154 -E_coul = 14613.8343 E_long = -19426.9024 Press = -589.7720 -Volume = 10878.8401 -SHAKE stats (type/ave/delta) on step 26000 - 3 1.00002 9.80829e-06 - 4 109.47 0.000698703 ----------------- Step 26000 ----- CPU = 66.6229 (sec) ---------------- -TotEng = -3388.4187 KinEng = 637.6515 Temp = 293.8446 -PotEng = -4026.0702 E_bond = 2.2530 E_angle = 2.8496 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.9431 -E_coul = 14657.9909 E_long = -19427.1068 Press = -647.3656 -Volume = 10847.0192 -SHAKE stats (type/ave/delta) on step 27000 - 3 0.999906 6.00548e-06 - 4 109.47 0.000551438 ----------------- Step 27000 ----- CPU = 69.2292 (sec) ---------------- -TotEng = -3361.9040 KinEng = 685.9921 Temp = 316.1210 -PotEng = -4047.8961 E_bond = 1.7011 E_angle = 2.5376 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.9649 -E_coul = 14631.4863 E_long = -19427.5860 Press = -177.9037 -Volume = 10742.9363 -SHAKE stats (type/ave/delta) on step 28000 - 3 1.00007 7.42063e-06 - 4 109.47 0.000735473 ----------------- Step 28000 ----- CPU = 71.8498 (sec) ---------------- -TotEng = -3385.2554 KinEng = 617.7128 Temp = 284.6564 -PotEng = -4002.9682 E_bond = 2.4845 E_angle = 2.8277 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3816 -E_coul = 14682.0098 E_long = -19425.6719 Press = 43.7547 -Volume = 10632.6032 -SHAKE stats (type/ave/delta) on step 29000 - 3 1.00001 1.18289e-05 - 4 109.47 0.00105426 ----------------- Step 29000 ----- CPU = 74.4623 (sec) ---------------- -TotEng = -3397.5830 KinEng = 649.0025 Temp = 299.0754 -PotEng = -4046.5854 E_bond = 2.1251 E_angle = 2.4480 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.6852 -E_coul = 14630.0572 E_long = -19425.9010 Press = -547.8514 -Volume = 10846.9256 -SHAKE stats (type/ave/delta) on step 30000 - 3 0.999901 7.77515e-06 - 4 109.47 0.0005263 ----------------- Step 30000 ----- CPU = 77.0496 (sec) ---------------- -TotEng = -3397.6460 KinEng = 643.6228 Temp = 296.5963 -PotEng = -4041.2688 E_bond = 1.5963 E_angle = 2.1397 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.6565 -E_coul = 14631.6908 E_long = -19427.3521 Press = -189.5816 -Volume = 10775.9083 -SHAKE stats (type/ave/delta) on step 31000 - 3 0.999925 4.84461e-06 - 4 109.47 0.000339455 ----------------- Step 31000 ----- CPU = 79.5985 (sec) ---------------- -TotEng = -3333.3286 KinEng = 656.2544 Temp = 302.4173 -PotEng = -3989.5831 E_bond = 3.1280 E_angle = 3.6660 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.2138 -E_coul = 14624.2530 E_long = -19423.8438 Press = 1396.8811 -Volume = 10865.1635 -SHAKE stats (type/ave/delta) on step 32000 - 3 1.00001 6.73598e-06 - 4 109.47 0.00074957 ----------------- Step 32000 ----- CPU = 82.1616 (sec) ---------------- -TotEng = -3383.3367 KinEng = 637.0988 Temp = 293.5899 -PotEng = -4020.4355 E_bond = 1.3971 E_angle = 3.4811 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.2878 -E_coul = 14656.9820 E_long = -19426.5834 Press = -471.1754 -Volume = 10939.7126 -SHAKE stats (type/ave/delta) on step 33000 - 3 0.999928 6.21705e-06 - 4 109.47 0.00054235 ----------------- Step 33000 ----- CPU = 84.8089 (sec) ---------------- -TotEng = -3405.3943 KinEng = 634.3065 Temp = 292.3031 -PotEng = -4039.7007 E_bond = 2.9235 E_angle = 2.4042 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.3954 -E_coul = 14632.1936 E_long = -19424.6174 Press = -771.2157 -Volume = 11133.5945 -SHAKE stats (type/ave/delta) on step 34000 - 3 0.999972 4.27422e-06 - 4 109.47 0.000337838 ----------------- Step 34000 ----- CPU = 87.6620 (sec) ---------------- -TotEng = -3439.7995 KinEng = 656.1833 Temp = 302.3845 -PotEng = -4095.9828 E_bond = 0.5107 E_angle = 3.9259 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.5544 -E_coul = 14559.1873 E_long = -19426.1610 Press = -468.6261 -Volume = 10966.4981 -SHAKE stats (type/ave/delta) on step 35000 - 3 0.999986 7.99269e-06 - 4 109.47 0.000663344 ----------------- Step 35000 ----- CPU = 90.3622 (sec) ---------------- -TotEng = -3340.6832 KinEng = 638.4990 Temp = 294.2352 -PotEng = -3979.1823 E_bond = 2.4459 E_angle = 3.2965 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.7645 -E_coul = 14648.8063 E_long = -19425.4954 Press = 675.3312 -Volume = 11237.0647 -SHAKE stats (type/ave/delta) on step 36000 - 3 1.00005 4.13893e-06 - 4 109.47 0.000334428 ----------------- Step 36000 ----- CPU = 93.1092 (sec) ---------------- -TotEng = -3393.1942 KinEng = 617.7725 Temp = 284.6839 -PotEng = -4010.9667 E_bond = 2.2650 E_angle = 1.5017 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.0275 -E_coul = 14650.0612 E_long = -19426.8221 Press = -23.1818 -Volume = 10880.2807 -SHAKE stats (type/ave/delta) on step 37000 - 3 0.999959 1.42492e-05 - 4 109.47 0.00135311 ----------------- Step 37000 ----- CPU = 95.8298 (sec) ---------------- -TotEng = -3364.4265 KinEng = 671.9889 Temp = 309.6681 -PotEng = -4036.4155 E_bond = 0.8864 E_angle = 3.4349 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.6436 -E_coul = 14603.4366 E_long = -19425.8169 Press = 544.8320 -Volume = 10763.5670 -SHAKE stats (type/ave/delta) on step 38000 - 3 1.00002 5.73501e-06 - 4 109.47 0.00052244 ----------------- Step 38000 ----- CPU = 98.5064 (sec) ---------------- -TotEng = -3380.3195 KinEng = 632.7323 Temp = 291.5777 -PotEng = -4013.0518 E_bond = 3.3012 E_angle = 2.2955 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.6949 -E_coul = 14665.9489 E_long = -19427.2923 Press = -158.0007 -Volume = 10896.5806 -SHAKE stats (type/ave/delta) on step 39000 - 3 0.99992 6.89271e-06 - 4 109.47 0.000687847 ----------------- Step 39000 ----- CPU = 101.1807 (sec) ---------------- -TotEng = -3404.8093 KinEng = 636.9163 Temp = 293.5058 -PotEng = -4041.7256 E_bond = 2.0470 E_angle = 4.5579 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.3076 -E_coul = 14586.5451 E_long = -19425.1832 Press = 557.5980 -Volume = 10776.6454 -SHAKE stats (type/ave/delta) on step 40000 - 3 0.999976 4.9045e-06 - 4 109.47 0.000358688 ----------------- Step 40000 ----- CPU = 103.8235 (sec) ---------------- -TotEng = -3396.3315 KinEng = 630.8395 Temp = 290.7055 -PotEng = -4027.1711 E_bond = 2.1469 E_angle = 2.4562 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.3436 -E_coul = 14596.5507 E_long = -19426.6684 Press = 562.4941 -Volume = 10911.4685 -SHAKE stats (type/ave/delta) on step 41000 - 3 1.00005 1.20859e-05 - 4 109.47 0.000861364 ----------------- Step 41000 ----- CPU = 106.4647 (sec) ---------------- -TotEng = -3380.0493 KinEng = 640.8631 Temp = 295.3246 -PotEng = -4020.9125 E_bond = 2.5801 E_angle = 2.6286 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.9629 -E_coul = 14702.7579 E_long = -19427.8420 Press = -667.0707 -Volume = 10743.8300 -SHAKE stats (type/ave/delta) on step 42000 - 3 1.00017 3.70164e-06 - 4 109.47 0.000369327 ----------------- Step 42000 ----- CPU = 109.1901 (sec) ---------------- -TotEng = -3389.9014 KinEng = 637.5501 Temp = 293.7979 -PotEng = -4027.4515 E_bond = 1.2998 E_angle = 4.2079 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.7783 -E_coul = 14587.4550 E_long = -19427.1926 Press = 1511.6599 -Volume = 10689.5983 -SHAKE stats (type/ave/delta) on step 43000 - 3 0.999931 5.54606e-06 - 4 109.47 0.000561817 ----------------- Step 43000 ----- CPU = 111.8856 (sec) ---------------- -TotEng = -3294.6851 KinEng = 674.5913 Temp = 310.8673 -PotEng = -3969.2764 E_bond = 1.5923 E_angle = 1.1709 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.2844 -E_coul = 14758.0402 E_long = -19427.3643 Press = -1056.7850 -Volume = 10947.9302 -SHAKE stats (type/ave/delta) on step 44000 - 3 1.00004 5.91752e-06 - 4 109.47 0.000412091 ----------------- Step 44000 ----- CPU = 114.5910 (sec) ---------------- -TotEng = -3411.4002 KinEng = 654.4137 Temp = 301.5690 -PotEng = -4065.8140 E_bond = 1.3482 E_angle = 3.0583 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.9921 -E_coul = 14608.1624 E_long = -19423.3750 Press = -379.0381 -Volume = 10642.3299 -SHAKE stats (type/ave/delta) on step 45000 - 3 0.999988 1.32953e-05 - 4 109.47 0.000783245 ----------------- Step 45000 ----- CPU = 117.5010 (sec) ---------------- -TotEng = -3404.7635 KinEng = 645.8997 Temp = 297.6456 -PotEng = -4050.6632 E_bond = 1.4690 E_angle = 2.0049 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.1881 -E_coul = 14588.8454 E_long = -19428.1706 Press = 528.4226 -Volume = 10912.1817 -SHAKE stats (type/ave/delta) on step 46000 - 3 0.999962 3.75741e-06 - 4 109.47 0.000376198 ----------------- Step 46000 ----- CPU = 120.2811 (sec) ---------------- -TotEng = -3321.1099 KinEng = 658.2088 Temp = 303.3179 -PotEng = -3979.3186 E_bond = 0.7125 E_angle = 1.8442 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.2763 -E_coul = 14754.6281 E_long = -19423.7797 Press = -1127.8255 -Volume = 11109.2040 -SHAKE stats (type/ave/delta) on step 47000 - 3 0.999889 6.89392e-06 - 4 109.47 0.000837091 ----------------- Step 47000 ----- CPU = 123.0575 (sec) ---------------- -TotEng = -3421.6743 KinEng = 613.1669 Temp = 282.5615 -PotEng = -4034.8412 E_bond = 2.1117 E_angle = 2.6674 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.2888 -E_coul = 14598.0889 E_long = -19425.9980 Press = 317.4196 -Volume = 10871.5802 -SHAKE stats (type/ave/delta) on step 48000 - 3 0.999937 4.22133e-06 - 4 109.47 0.000405927 ----------------- Step 48000 ----- CPU = 125.7699 (sec) ---------------- -TotEng = -3394.8839 KinEng = 649.4011 Temp = 299.2591 -PotEng = -4044.2850 E_bond = 2.0354 E_angle = 1.7941 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.0279 -E_coul = 14586.7727 E_long = -19426.9151 Press = 647.8519 -Volume = 10809.0646 -SHAKE stats (type/ave/delta) on step 49000 - 3 0.999969 1.23075e-05 - 4 109.47 0.000779364 ----------------- Step 49000 ----- CPU = 128.4749 (sec) ---------------- -TotEng = -3419.3955 KinEng = 615.9451 Temp = 283.8418 -PotEng = -4035.3406 E_bond = 1.4366 E_angle = 2.5140 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.9714 -E_coul = 14581.5500 E_long = -19424.8125 Press = 539.0222 -Volume = 10987.8405 -SHAKE stats (type/ave/delta) on step 50000 - 3 1.00002 4.92691e-06 - 4 109.47 0.000426134 ----------------- Step 50000 ----- CPU = 131.1800 (sec) ---------------- -TotEng = -3383.6750 KinEng = 657.2629 Temp = 302.8820 -PotEng = -4040.9379 E_bond = 2.8681 E_angle = 2.2226 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.7975 -E_coul = 14655.6966 E_long = -19427.5227 Press = -979.0397 -Volume = 10928.1199 -SHAKE stats (type/ave/delta) on step 51000 - 3 1.00002 6.77129e-06 - 4 109.47 0.000694432 ----------------- Step 51000 ----- CPU = 133.9432 (sec) ---------------- -TotEng = -3274.2016 KinEng = 679.2773 Temp = 313.0267 -PotEng = -3953.4788 E_bond = 1.8867 E_angle = 2.9319 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.7656 -E_coul = 14744.2043 E_long = -19425.2674 Press = -225.6287 -Volume = 11098.4697 -SHAKE stats (type/ave/delta) on step 52000 - 3 1.00002 4.26952e-06 - 4 109.47 0.000352763 ----------------- Step 52000 ----- CPU = 136.7573 (sec) ---------------- -TotEng = -3399.2232 KinEng = 644.5468 Temp = 297.0221 -PotEng = -4043.7700 E_bond = 3.2518 E_angle = 3.4998 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.8448 -E_coul = 14621.3279 E_long = -19427.6944 Press = -40.0752 -Volume = 10889.2017 -SHAKE stats (type/ave/delta) on step 53000 - 3 1.0001 8.56196e-06 - 4 109.47 0.000529253 ----------------- Step 53000 ----- CPU = 139.2414 (sec) ---------------- -TotEng = -3356.3802 KinEng = 636.8444 Temp = 293.4727 -PotEng = -3993.2246 E_bond = 1.3000 E_angle = 2.2696 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.8535 -E_coul = 14683.9135 E_long = -19428.5612 Press = 194.2879 -Volume = 10698.2876 -SHAKE stats (type/ave/delta) on step 54000 - 3 1.00015 6.80929e-06 - 4 109.47 0.000812888 ----------------- Step 54000 ----- CPU = 141.7570 (sec) ---------------- -TotEng = -3394.6691 KinEng = 638.2357 Temp = 294.1138 -PotEng = -4032.9048 E_bond = 2.6342 E_angle = 3.4654 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.6150 -E_coul = 14667.4012 E_long = -19428.0206 Press = -734.8631 -Volume = 10760.4549 -SHAKE stats (type/ave/delta) on step 55000 - 3 0.999912 8.26938e-06 - 4 109.47 0.000618839 ----------------- Step 55000 ----- CPU = 144.2951 (sec) ---------------- -TotEng = -3367.7456 KinEng = 619.7937 Temp = 285.6153 -PotEng = -3987.5393 E_bond = 3.3210 E_angle = 2.2712 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7719 -E_coul = 14712.7092 E_long = -19426.6126 Press = -386.9844 -Volume = 11011.7386 -SHAKE stats (type/ave/delta) on step 56000 - 3 1.00006 4.95557e-06 - 4 109.47 0.000558246 ----------------- Step 56000 ----- CPU = 147.1278 (sec) ---------------- -TotEng = -3369.4239 KinEng = 668.9488 Temp = 308.2671 -PotEng = -4038.3727 E_bond = 0.5523 E_angle = 2.6373 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.6530 -E_coul = 14614.3893 E_long = -19428.6046 Press = 228.7249 -Volume = 10887.9008 -SHAKE stats (type/ave/delta) on step 57000 - 3 0.999979 5.02833e-06 - 4 109.47 0.000386864 ----------------- Step 57000 ----- CPU = 149.7088 (sec) ---------------- -TotEng = -3411.1689 KinEng = 648.6901 Temp = 298.9314 -PotEng = -4059.8590 E_bond = 3.8425 E_angle = 2.0366 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.5876 -E_coul = 14653.5238 E_long = -19426.8496 Press = -1853.2074 -Volume = 10931.1851 -SHAKE stats (type/ave/delta) on step 58000 - 3 0.999998 7.38547e-06 - 4 109.47 0.000724492 ----------------- Step 58000 ----- CPU = 152.2996 (sec) ---------------- -TotEng = -3419.2636 KinEng = 630.7596 Temp = 290.6687 -PotEng = -4050.0232 E_bond = 1.1026 E_angle = 1.0460 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.6741 -E_coul = 14613.8856 E_long = -19427.7315 Press = 378.5653 -Volume = 10667.7916 -SHAKE stats (type/ave/delta) on step 59000 - 3 0.999918 6.47955e-06 - 4 109.47 0.000783759 ----------------- Step 59000 ----- CPU = 154.8987 (sec) ---------------- -TotEng = -3375.7296 KinEng = 639.2839 Temp = 294.5968 -PotEng = -4015.0135 E_bond = 3.3796 E_angle = 3.8342 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.4038 -E_coul = 14642.0502 E_long = -19424.6813 Press = 268.9799 -Volume = 10930.4634 -SHAKE stats (type/ave/delta) on step 60000 - 3 1.00002 1.25012e-05 - 4 109.47 0.00143229 ----------------- Step 60000 ----- CPU = 157.4997 (sec) ---------------- -TotEng = -3322.6266 KinEng = 649.8620 Temp = 299.4715 -PotEng = -3972.4886 E_bond = 1.5503 E_angle = 2.6493 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.1032 -E_coul = 14658.8917 E_long = -19426.6831 Press = 1081.7507 -Volume = 10948.2669 -SHAKE stats (type/ave/delta) on step 61000 - 3 1.00001 4.93758e-06 - 4 109.47 0.000585531 ----------------- Step 61000 ----- CPU = 160.1273 (sec) ---------------- -TotEng = -3388.5065 KinEng = 656.3409 Temp = 302.4571 -PotEng = -4044.8474 E_bond = 3.3243 E_angle = 2.2779 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7150 -E_coul = 14651.2678 E_long = -19425.4323 Press = -1241.5478 -Volume = 10814.9521 -SHAKE stats (type/ave/delta) on step 62000 - 3 1.0001 1.71719e-05 - 4 109.47 0.0011541 ----------------- Step 62000 ----- CPU = 162.7826 (sec) ---------------- -TotEng = -3351.0531 KinEng = 669.4497 Temp = 308.4979 -PotEng = -4020.5028 E_bond = 1.1249 E_angle = 3.7056 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1083 -E_coul = 14657.9025 E_long = -19426.3442 Press = -104.0046 -Volume = 10883.2294 -SHAKE stats (type/ave/delta) on step 63000 - 3 1.00018 1.07642e-05 - 4 109.47 0.000958767 ----------------- Step 63000 ----- CPU = 165.4243 (sec) ---------------- -TotEng = -3418.1888 KinEng = 654.9394 Temp = 301.8113 -PotEng = -4073.1282 E_bond = 4.0956 E_angle = 1.8774 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7059 -E_coul = 14590.4760 E_long = -19427.2832 Press = -94.7912 -Volume = 10695.7099 -SHAKE stats (type/ave/delta) on step 64000 - 3 0.999986 3.80392e-06 - 4 109.47 0.000420677 ----------------- Step 64000 ----- CPU = 168.0512 (sec) ---------------- -TotEng = -3387.2986 KinEng = 633.6284 Temp = 291.9907 -PotEng = -4020.9270 E_bond = 0.9109 E_angle = 1.7528 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.8716 -E_coul = 14618.3466 E_long = -19422.8089 Press = 205.2014 -Volume = 11030.5887 -SHAKE stats (type/ave/delta) on step 65000 - 3 0.999964 8.20489e-06 - 4 109.47 0.000622986 ----------------- Step 65000 ----- CPU = 170.6882 (sec) ---------------- -TotEng = -3369.0294 KinEng = 661.8702 Temp = 305.0051 -PotEng = -4030.8995 E_bond = 2.4052 E_angle = 1.7713 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.9738 -E_coul = 14600.0378 E_long = -19426.0876 Press = 173.1189 -Volume = 10996.4288 -SHAKE stats (type/ave/delta) on step 66000 - 3 0.999945 4.26771e-06 - 4 109.47 0.000547614 ----------------- Step 66000 ----- CPU = 173.3528 (sec) ---------------- -TotEng = -3335.7846 KinEng = 673.1584 Temp = 310.2070 -PotEng = -4008.9430 E_bond = 1.9397 E_angle = 3.0989 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5282 -E_coul = 14636.2122 E_long = -19423.7221 Press = 599.3666 -Volume = 10904.3438 -SHAKE stats (type/ave/delta) on step 67000 - 3 1.00001 5.73276e-06 - 4 109.47 0.000592413 ----------------- Step 67000 ----- CPU = 176.0789 (sec) ---------------- -TotEng = -3440.8561 KinEng = 626.8208 Temp = 288.8535 -PotEng = -4067.6769 E_bond = 2.9746 E_angle = 2.4107 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.6983 -E_coul = 14529.8754 E_long = -19424.6359 Press = 1189.0385 -Volume = 10844.9512 -SHAKE stats (type/ave/delta) on step 68000 - 3 1.00011 1.06156e-05 - 4 109.47 0.00110691 ----------------- Step 68000 ----- CPU = 178.7617 (sec) ---------------- -TotEng = -3366.5234 KinEng = 697.4409 Temp = 321.3970 -PotEng = -4063.9643 E_bond = 1.5244 E_angle = 2.7193 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3795 -E_coul = 14596.5327 E_long = -19427.1203 Press = -177.3183 -Volume = 10902.5989 -SHAKE stats (type/ave/delta) on step 69000 - 3 0.999942 3.47618e-06 - 4 109.47 0.000404269 ----------------- Step 69000 ----- CPU = 181.3972 (sec) ---------------- -TotEng = -3418.7512 KinEng = 634.1870 Temp = 292.2481 -PotEng = -4052.9382 E_bond = 2.8544 E_angle = 2.6462 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.8322 -E_coul = 14608.4746 E_long = -19427.7456 Press = -589.4230 -Volume = 10935.9047 -SHAKE stats (type/ave/delta) on step 70000 - 3 1.00004 2.46466e-05 - 4 109.47 0.00152021 ----------------- Step 70000 ----- CPU = 184.0500 (sec) ---------------- -TotEng = -3401.0273 KinEng = 668.4989 Temp = 308.0598 -PotEng = -4069.5262 E_bond = 1.3368 E_angle = 2.2952 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.7010 -E_coul = 14551.1645 E_long = -19428.0237 Press = 786.4115 -Volume = 10652.2347 -SHAKE stats (type/ave/delta) on step 71000 - 3 0.999896 5.17772e-06 - 4 109.47 0.000509359 ----------------- Step 71000 ----- CPU = 186.6915 (sec) ---------------- -TotEng = -3360.3577 KinEng = 658.6766 Temp = 303.5335 -PotEng = -4019.0343 E_bond = 3.3417 E_angle = 1.9509 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.7386 -E_coul = 14588.5715 E_long = -19423.6370 Press = 1588.5661 -Volume = 10651.0552 -SHAKE stats (type/ave/delta) on step 72000 - 3 0.99994 4.31392e-06 - 4 109.47 0.00040157 ----------------- Step 72000 ----- CPU = 189.2975 (sec) ---------------- -TotEng = -3352.0099 KinEng = 658.9162 Temp = 303.6439 -PotEng = -4010.9261 E_bond = 1.1824 E_angle = 2.3798 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.4874 -E_coul = 14637.6948 E_long = -19425.6705 Press = 395.2583 -Volume = 11006.0797 -SHAKE stats (type/ave/delta) on step 73000 - 3 1.00009 4.79939e-06 - 4 109.47 0.000436209 ----------------- Step 73000 ----- CPU = 192.1042 (sec) ---------------- -TotEng = -3439.8566 KinEng = 634.4895 Temp = 292.3875 -PotEng = -4074.3461 E_bond = 1.8944 E_angle = 1.4278 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.3265 -E_coul = 14546.3502 E_long = -19429.3450 Press = 261.4613 -Volume = 10931.8966 -SHAKE stats (type/ave/delta) on step 74000 - 3 1.00004 6.0131e-06 - 4 109.47 0.000518345 ----------------- Step 74000 ----- CPU = 194.7270 (sec) ---------------- -TotEng = -3349.5286 KinEng = 638.2640 Temp = 294.1268 -PotEng = -3987.7926 E_bond = 0.7486 E_angle = 3.4311 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7256 -E_coul = 14672.9325 E_long = -19426.6304 Press = 307.5973 -Volume = 11001.8880 -SHAKE stats (type/ave/delta) on step 75000 - 3 1.00003 4.07555e-06 - 4 109.47 0.000374302 ----------------- Step 75000 ----- CPU = 197.3754 (sec) ---------------- -TotEng = -3363.5483 KinEng = 652.5934 Temp = 300.7302 -PotEng = -4016.1417 E_bond = 2.5586 E_angle = 4.0672 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.4166 -E_coul = 14656.5755 E_long = -19427.7596 Press = 173.2964 -Volume = 10776.6601 -SHAKE stats (type/ave/delta) on step 76000 - 3 1.00006 3.45717e-06 - 4 109.47 0.000355553 ----------------- Step 76000 ----- CPU = 200.1320 (sec) ---------------- -TotEng = -3427.2183 KinEng = 618.3374 Temp = 284.9442 -PotEng = -4045.5557 E_bond = 2.5297 E_angle = 2.9763 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1026 -E_coul = 14621.5988 E_long = -19425.7632 Press = -238.2817 -Volume = 10853.5506 -SHAKE stats (type/ave/delta) on step 77000 - 3 1.00005 7.61531e-06 - 4 109.47 0.000630387 ----------------- Step 77000 ----- CPU = 203.0633 (sec) ---------------- -TotEng = -3386.4716 KinEng = 625.6572 Temp = 288.3173 -PotEng = -4012.1288 E_bond = 0.4600 E_angle = 3.3531 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.9462 -E_coul = 14712.7319 E_long = -19426.6201 Press = -1190.3438 -Volume = 10960.7767 -SHAKE stats (type/ave/delta) on step 78000 - 3 0.999964 9.38968e-06 - 4 109.47 0.00115309 ----------------- Step 78000 ----- CPU = 205.9371 (sec) ---------------- -TotEng = -3374.2972 KinEng = 635.9392 Temp = 293.0555 -PotEng = -4010.2364 E_bond = 1.2092 E_angle = 2.2828 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7779 -E_coul = 14657.7866 E_long = -19428.2928 Press = -153.1439 -Volume = 11135.3637 -SHAKE stats (type/ave/delta) on step 79000 - 3 1.00003 5.51086e-06 - 4 109.47 0.000490558 ----------------- Step 79000 ----- CPU = 208.6187 (sec) ---------------- -TotEng = -3320.6839 KinEng = 658.1642 Temp = 303.2973 -PotEng = -3978.8482 E_bond = 1.5637 E_angle = 2.2153 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.7483 -E_coul = 14649.3170 E_long = -19426.6924 Press = 1299.5509 -Volume = 10816.2243 -SHAKE stats (type/ave/delta) on step 80000 - 3 0.999939 6.44079e-06 - 4 109.47 0.000716989 ----------------- Step 80000 ----- CPU = 211.2484 (sec) ---------------- -TotEng = -3395.2736 KinEng = 643.2278 Temp = 296.4143 -PotEng = -4038.5014 E_bond = 1.3134 E_angle = 3.0985 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1310 -E_coul = 14650.8542 E_long = -19424.8985 Press = -706.8519 -Volume = 10866.5081 -SHAKE stats (type/ave/delta) on step 81000 - 3 0.999956 7.81353e-06 - 4 109.47 0.000754281 ----------------- Step 81000 ----- CPU = 213.8808 (sec) ---------------- -TotEng = -3402.1934 KinEng = 675.7147 Temp = 311.3850 -PotEng = -4077.9080 E_bond = 1.5571 E_angle = 4.0039 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.0038 -E_coul = 14583.6742 E_long = -19427.1471 Press = -37.8110 -Volume = 10832.1662 -SHAKE stats (type/ave/delta) on step 82000 - 3 1.00006 5.67215e-06 - 4 109.47 0.000485353 ----------------- Step 82000 ----- CPU = 216.6788 (sec) ---------------- -TotEng = -3394.3636 KinEng = 648.3988 Temp = 298.7972 -PotEng = -4042.7624 E_bond = 1.5081 E_angle = 3.0662 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0102 -E_coul = 14643.2218 E_long = -19428.5687 Press = -1021.4695 -Volume = 11050.4061 -SHAKE stats (type/ave/delta) on step 83000 - 3 1.00005 4.63117e-06 - 4 109.47 0.000440701 ----------------- Step 83000 ----- CPU = 219.4365 (sec) ---------------- -TotEng = -3343.4532 KinEng = 655.5761 Temp = 302.1047 -PotEng = -3999.0294 E_bond = 2.6100 E_angle = 3.8361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3930 -E_coul = 14667.2516 E_long = -19427.1200 Press = -210.6635 -Volume = 11020.4491 -SHAKE stats (type/ave/delta) on step 84000 - 3 0.999924 8.64331e-06 - 4 109.47 0.000762706 ----------------- Step 84000 ----- CPU = 222.1769 (sec) ---------------- -TotEng = -3377.6259 KinEng = 617.8364 Temp = 284.7133 -PotEng = -3995.4623 E_bond = 1.0509 E_angle = 6.7609 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.6176 -E_coul = 14717.4032 E_long = -19425.2950 Press = -915.5246 -Volume = 10967.0732 -SHAKE stats (type/ave/delta) on step 85000 - 3 0.999942 4.55961e-06 - 4 109.47 0.000387568 ----------------- Step 85000 ----- CPU = 225.0715 (sec) ---------------- -TotEng = -3420.6557 KinEng = 630.6749 Temp = 290.6296 -PotEng = -4051.3305 E_bond = 0.9297 E_angle = 2.0687 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.2119 -E_coul = 14578.2589 E_long = -19425.7997 Press = 882.7440 -Volume = 10704.7988 -SHAKE stats (type/ave/delta) on step 86000 - 3 0.999968 6.64792e-06 - 4 109.47 0.000521531 ----------------- Step 86000 ----- CPU = 227.7922 (sec) ---------------- -TotEng = -3373.4223 KinEng = 653.5472 Temp = 301.1697 -PotEng = -4026.9695 E_bond = 1.9813 E_angle = 3.1495 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.9851 -E_coul = 14673.3911 E_long = -19425.4766 Press = -1321.0561 -Volume = 11086.5857 -SHAKE stats (type/ave/delta) on step 87000 - 3 0.999941 1.17869e-05 - 4 109.47 0.00101177 ----------------- Step 87000 ----- CPU = 230.3779 (sec) ---------------- -TotEng = -3390.7650 KinEng = 674.6837 Temp = 310.9099 -PotEng = -4065.4487 E_bond = 1.2054 E_angle = 4.1566 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5030 -E_coul = 14574.9972 E_long = -19425.3108 Press = -81.8083 -Volume = 11119.0221 -SHAKE stats (type/ave/delta) on step 88000 - 3 1.0001 5.68647e-06 - 4 109.47 0.000574282 ----------------- Step 88000 ----- CPU = 233.0041 (sec) ---------------- -TotEng = -3355.0192 KinEng = 653.9939 Temp = 301.3756 -PotEng = -4009.0131 E_bond = 2.4597 E_angle = 2.9998 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7011 -E_coul = 14698.5035 E_long = -19424.6773 Press = -673.4820 -Volume = 10831.3241 -SHAKE stats (type/ave/delta) on step 89000 - 3 1.00007 5.75698e-06 - 4 109.47 0.000489698 ----------------- Step 89000 ----- CPU = 235.8153 (sec) ---------------- -TotEng = -3377.4651 KinEng = 667.4331 Temp = 307.5686 -PotEng = -4044.8982 E_bond = 0.7376 E_angle = 1.8258 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.3639 -E_coul = 14588.4568 E_long = -19425.2823 Press = 590.3735 -Volume = 10873.4039 -SHAKE stats (type/ave/delta) on step 90000 - 3 0.999919 8.92467e-06 - 4 109.47 0.000621218 ----------------- Step 90000 ----- CPU = 238.5932 (sec) ---------------- -TotEng = -3404.1434 KinEng = 633.5668 Temp = 291.9623 -PotEng = -4037.7101 E_bond = 2.2581 E_angle = 4.4760 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.0562 -E_coul = 14630.1802 E_long = -19429.6806 Press = -255.1651 -Volume = 10864.3384 -SHAKE stats (type/ave/delta) on step 91000 - 3 1 4.57698e-06 - 4 109.47 0.000421596 ----------------- Step 91000 ----- CPU = 241.3182 (sec) ---------------- -TotEng = -3392.6748 KinEng = 666.3747 Temp = 307.0809 -PotEng = -4059.0496 E_bond = 1.9273 E_angle = 2.8640 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.5062 -E_coul = 14651.4888 E_long = -19426.8359 Press = -1045.3867 -Volume = 10988.1050 -SHAKE stats (type/ave/delta) on step 92000 - 3 0.999993 9.23607e-06 - 4 109.47 0.00103978 ----------------- Step 92000 ----- CPU = 244.0257 (sec) ---------------- -TotEng = -3413.8432 KinEng = 650.3486 Temp = 299.6957 -PotEng = -4064.1918 E_bond = 1.1902 E_angle = 3.0804 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.1772 -E_coul = 14631.1390 E_long = -19422.7785 Press = -1076.3904 -Volume = 10891.5031 -SHAKE stats (type/ave/delta) on step 93000 - 3 0.999961 9.44935e-06 - 4 109.47 0.000911104 ----------------- Step 93000 ----- CPU = 246.8412 (sec) ---------------- -TotEng = -3348.9231 KinEng = 659.8898 Temp = 304.0925 -PotEng = -4008.8129 E_bond = 1.9665 E_angle = 2.1032 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.2685 -E_coul = 14678.8382 E_long = -19423.9894 Press = -255.7221 -Volume = 10815.8548 -SHAKE stats (type/ave/delta) on step 94000 - 3 0.999997 3.69427e-06 - 4 109.47 0.000344292 ----------------- Step 94000 ----- CPU = 249.4722 (sec) ---------------- -TotEng = -3395.3386 KinEng = 639.2618 Temp = 294.5866 -PotEng = -4034.6004 E_bond = 0.8895 E_angle = 3.1548 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0054 -E_coul = 14626.9655 E_long = -19424.6155 Press = -68.3007 -Volume = 10672.8364 -SHAKE stats (type/ave/delta) on step 95000 - 3 1.00005 1.02656e-05 - 4 109.47 0.00110504 ----------------- Step 95000 ----- CPU = 252.1551 (sec) ---------------- -TotEng = -3380.4835 KinEng = 617.1030 Temp = 284.3754 -PotEng = -3997.5865 E_bond = 1.9837 E_angle = 2.4767 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1999 -E_coul = 14666.0365 E_long = -19428.2833 Press = 724.0764 -Volume = 10785.9308 -SHAKE stats (type/ave/delta) on step 96000 - 3 0.999943 5.09579e-06 - 4 109.47 0.000370181 ----------------- Step 96000 ----- CPU = 254.8050 (sec) ---------------- -TotEng = -3317.3454 KinEng = 662.6374 Temp = 305.3587 -PotEng = -3979.9828 E_bond = 0.6112 E_angle = 2.5669 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 652.1105 -E_coul = 14792.1610 E_long = -19427.4323 Press = -1475.5859 -Volume = 10748.2362 -SHAKE stats (type/ave/delta) on step 97000 - 3 0.999993 5.02593e-06 - 4 109.47 0.000600014 ----------------- Step 97000 ----- CPU = 257.5362 (sec) ---------------- -TotEng = -3331.3299 KinEng = 674.9615 Temp = 311.0379 -PotEng = -4006.2914 E_bond = 3.6121 E_angle = 0.5999 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8764 -E_coul = 14658.0712 E_long = -19427.4510 Press = -2.1690 -Volume = 10804.5959 -SHAKE stats (type/ave/delta) on step 98000 - 3 1.0001 6.11417e-06 - 4 109.47 0.000600641 ----------------- Step 98000 ----- CPU = 260.1776 (sec) ---------------- -TotEng = -3374.9870 KinEng = 630.8880 Temp = 290.7278 -PotEng = -4005.8750 E_bond = 1.4154 E_angle = 2.5997 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.4118 -E_coul = 14639.0965 E_long = -19426.3984 Press = 552.4966 -Volume = 10732.7575 -SHAKE stats (type/ave/delta) on step 99000 - 3 1.0001 3.57458e-06 - 4 109.47 0.000393725 ----------------- Step 99000 ----- CPU = 262.8265 (sec) ---------------- -TotEng = -3405.5589 KinEng = 607.4051 Temp = 279.9063 -PotEng = -4012.9640 E_bond = 3.4176 E_angle = 1.6841 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.9921 -E_coul = 14621.7786 E_long = -19427.8364 Press = 875.5047 -Volume = 10805.4416 -SHAKE stats (type/ave/delta) on step 100000 - 3 1 6.34833e-06 - 4 109.47 0.000543355 ----------------- Step 100000 ----- CPU = 265.5730 (sec) ---------------- -TotEng = -3346.1107 KinEng = 688.1627 Temp = 317.1213 -PotEng = -4034.2734 E_bond = 1.8054 E_angle = 2.0614 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.5936 -E_coul = 14631.9176 E_long = -19426.6514 Press = 275.7060 -Volume = 10827.0828 -SHAKE stats (type/ave/delta) on step 101000 - 3 0.999958 9.75043e-06 - 4 109.47 0.00100928 ----------------- Step 101000 ----- CPU = 268.2759 (sec) ---------------- -TotEng = -3320.7202 KinEng = 691.2906 Temp = 318.5627 -PotEng = -4012.0107 E_bond = 2.8473 E_angle = 2.6955 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.5111 -E_coul = 14695.9213 E_long = -19424.9860 Press = -913.2592 -Volume = 10884.8973 -SHAKE stats (type/ave/delta) on step 102000 - 3 0.999924 3.96696e-06 - 4 109.47 0.000388507 ----------------- Step 102000 ----- CPU = 270.8730 (sec) ---------------- -TotEng = -3360.1975 KinEng = 632.4022 Temp = 291.4256 -PotEng = -3992.5998 E_bond = 1.7333 E_angle = 2.3837 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7290 -E_coul = 14685.2709 E_long = -19424.7166 Press = -460.7024 -Volume = 11188.9288 -SHAKE stats (type/ave/delta) on step 103000 - 3 0.999992 4.07817e-06 - 4 109.47 0.000366225 ----------------- Step 103000 ----- CPU = 273.4662 (sec) ---------------- -TotEng = -3358.2107 KinEng = 660.7017 Temp = 304.4667 -PotEng = -4018.9123 E_bond = 1.8305 E_angle = 1.9810 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.0552 -E_coul = 14665.1351 E_long = -19427.9141 Press = 128.1441 -Volume = 10866.8461 -SHAKE stats (type/ave/delta) on step 104000 - 3 0.999933 4.67942e-06 - 4 109.47 0.000489474 ----------------- Step 104000 ----- CPU = 276.1786 (sec) ---------------- -TotEng = -3379.3926 KinEng = 657.5700 Temp = 303.0235 -PotEng = -4036.9625 E_bond = 2.3207 E_angle = 1.8067 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.8867 -E_coul = 14615.0270 E_long = -19425.0036 Press = 41.8992 -Volume = 10967.6324 -SHAKE stats (type/ave/delta) on step 105000 - 3 1.00003 9.74108e-06 - 4 109.47 0.000661431 ----------------- Step 105000 ----- CPU = 278.8208 (sec) ---------------- -TotEng = -3389.9416 KinEng = 656.7131 Temp = 302.6286 -PotEng = -4046.6547 E_bond = 1.5040 E_angle = 4.6141 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.6613 -E_coul = 14554.0340 E_long = -19427.4680 Press = 880.1821 -Volume = 10965.5740 -SHAKE stats (type/ave/delta) on step 106000 - 3 1.00004 9.06195e-06 - 4 109.47 0.000545508 ----------------- Step 106000 ----- CPU = 281.4873 (sec) ---------------- -TotEng = -3355.7981 KinEng = 642.1175 Temp = 295.9026 -PotEng = -3997.9156 E_bond = 1.1190 E_angle = 3.3662 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3415 -E_coul = 14655.7359 E_long = -19428.4781 Press = 431.3961 -Volume = 11000.5523 -SHAKE stats (type/ave/delta) on step 107000 - 3 1.00005 1.01704e-05 - 4 109.47 0.000534361 ----------------- Step 107000 ----- CPU = 284.1219 (sec) ---------------- -TotEng = -3377.9159 KinEng = 671.1306 Temp = 309.2725 -PotEng = -4049.0465 E_bond = 2.3071 E_angle = 2.7495 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.9337 -E_coul = 14624.1709 E_long = -19427.2077 Press = -516.5407 -Volume = 10791.0779 -SHAKE stats (type/ave/delta) on step 108000 - 3 1.00002 5.03185e-06 - 4 109.47 0.000411246 ----------------- Step 108000 ----- CPU = 286.8437 (sec) ---------------- -TotEng = -3387.7523 KinEng = 626.8046 Temp = 288.8461 -PotEng = -4014.5569 E_bond = 0.4732 E_angle = 3.9657 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.0379 -E_coul = 14668.1493 E_long = -19427.1830 Press = -229.2061 -Volume = 10769.5355 -SHAKE stats (type/ave/delta) on step 109000 - 3 1.0001 1.09183e-05 - 4 109.47 0.00088019 ----------------- Step 109000 ----- CPU = 289.5405 (sec) ---------------- -TotEng = -3351.4333 KinEng = 656.5031 Temp = 302.5318 -PotEng = -4007.9363 E_bond = 2.1811 E_angle = 2.5585 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8161 -E_coul = 14647.5021 E_long = -19426.9942 Press = 708.2979 -Volume = 10798.3824 -SHAKE stats (type/ave/delta) on step 110000 - 3 0.999977 7.70065e-06 - 4 109.47 0.000655772 ----------------- Step 110000 ----- CPU = 292.3268 (sec) ---------------- -TotEng = -3406.7131 KinEng = 633.8626 Temp = 292.0986 -PotEng = -4040.5757 E_bond = 1.7069 E_angle = 1.1859 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0582 -E_coul = 14640.3143 E_long = -19424.8410 Press = -249.6669 -Volume = 10921.7354 -SHAKE stats (type/ave/delta) on step 111000 - 3 0.999887 6.22333e-06 - 4 109.47 0.00057427 ----------------- Step 111000 ----- CPU = 295.0368 (sec) ---------------- -TotEng = -3313.7478 KinEng = 647.8253 Temp = 298.5329 -PotEng = -3961.5732 E_bond = 1.6624 E_angle = 2.7626 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6366 -E_coul = 14743.4107 E_long = -19424.0454 Press = -791.6241 -Volume = 10979.9507 -SHAKE stats (type/ave/delta) on step 112000 - 3 0.999932 8.31208e-06 - 4 109.47 0.000599225 ----------------- Step 112000 ----- CPU = 297.8227 (sec) ---------------- -TotEng = -3301.4363 KinEng = 641.9312 Temp = 295.8168 -PotEng = -3943.3675 E_bond = 1.5136 E_angle = 2.1112 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6920 -E_coul = 14750.4408 E_long = -19424.1251 Press = 39.2827 -Volume = 10888.2831 -SHAKE stats (type/ave/delta) on step 113000 - 3 0.999986 6.8944e-06 - 4 109.47 0.000521145 ----------------- Step 113000 ----- CPU = 300.4435 (sec) ---------------- -TotEng = -3267.9671 KinEng = 682.9524 Temp = 314.7203 -PotEng = -3950.9195 E_bond = 2.0018 E_angle = 3.3413 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.2256 -E_coul = 14724.3988 E_long = -19425.8870 Press = 600.2555 -Volume = 10989.5288 -SHAKE stats (type/ave/delta) on step 114000 - 3 1.00002 4.08105e-06 - 4 109.47 0.000490995 ----------------- Step 114000 ----- CPU = 303.0168 (sec) ---------------- -TotEng = -3398.6827 KinEng = 620.3246 Temp = 285.8600 -PotEng = -4019.0073 E_bond = 0.4891 E_angle = 3.0852 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.1659 -E_coul = 14600.3313 E_long = -19426.0787 Press = 912.4412 -Volume = 10811.4510 -SHAKE stats (type/ave/delta) on step 115000 - 3 0.9999 3.55014e-06 - 4 109.47 0.000381398 ----------------- Step 115000 ----- CPU = 305.6983 (sec) ---------------- -TotEng = -3329.9589 KinEng = 653.5989 Temp = 301.1935 -PotEng = -3983.5578 E_bond = 1.1400 E_angle = 2.9414 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7836 -E_coul = 14676.7002 E_long = -19427.1231 Press = 124.2283 -Volume = 10958.9467 -SHAKE stats (type/ave/delta) on step 116000 - 3 1.00005 8.98428e-06 - 4 109.47 0.000995179 ----------------- Step 116000 ----- CPU = 308.4332 (sec) ---------------- -TotEng = -3379.6233 KinEng = 643.3188 Temp = 296.4562 -PotEng = -4022.9421 E_bond = 1.6436 E_angle = 2.8128 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.6813 -E_coul = 14713.5662 E_long = -19424.6460 Press = -1710.5117 -Volume = 10960.6980 -SHAKE stats (type/ave/delta) on step 117000 - 3 1.00008 7.25463e-06 - 4 109.47 0.000619621 ----------------- Step 117000 ----- CPU = 311.3099 (sec) ---------------- -TotEng = -3349.8843 KinEng = 667.3861 Temp = 307.5470 -PotEng = -4017.2704 E_bond = 2.5143 E_angle = 2.3361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4128 -E_coul = 14696.0768 E_long = -19424.6104 Press = -632.4125 -Volume = 10723.4467 -SHAKE stats (type/ave/delta) on step 118000 - 3 1.00001 6.21526e-06 - 4 109.47 0.000593146 ----------------- Step 118000 ----- CPU = 314.3011 (sec) ---------------- -TotEng = -3406.2779 KinEng = 634.8283 Temp = 292.5436 -PotEng = -4041.1062 E_bond = 1.1933 E_angle = 1.5277 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.3129 -E_coul = 14648.7043 E_long = -19425.8443 Press = -475.8572 -Volume = 10734.7578 -SHAKE stats (type/ave/delta) on step 119000 - 3 1.00004 6.7095e-06 - 4 109.47 0.000540632 ----------------- Step 119000 ----- CPU = 317.2081 (sec) ---------------- -TotEng = -3330.6035 KinEng = 654.5454 Temp = 301.6297 -PotEng = -3985.1488 E_bond = 2.2448 E_angle = 4.6920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.6773 -E_coul = 14737.6278 E_long = -19427.3907 Press = -1264.6439 -Volume = 11132.0544 -SHAKE stats (type/ave/delta) on step 120000 - 3 0.99999 4.47879e-06 - 4 109.47 0.000508963 ----------------- Step 120000 ----- CPU = 320.0775 (sec) ---------------- -TotEng = -3442.8330 KinEng = 618.9082 Temp = 285.2073 -PotEng = -4061.7412 E_bond = 4.3661 E_angle = 1.8766 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.9608 -E_coul = 14564.5869 E_long = -19423.5316 Press = 53.2827 -Volume = 10864.4840 -SHAKE stats (type/ave/delta) on step 121000 - 3 0.999956 5.18922e-06 - 4 109.47 0.000567087 ----------------- Step 121000 ----- CPU = 322.9101 (sec) ---------------- -TotEng = -3415.7995 KinEng = 627.4346 Temp = 289.1364 -PotEng = -4043.2341 E_bond = 0.4797 E_angle = 4.7607 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3985 -E_coul = 14628.2566 E_long = -19428.1297 Press = -78.4261 -Volume = 10788.3560 -SHAKE stats (type/ave/delta) on step 122000 - 3 0.999985 6.44382e-06 - 4 109.47 0.000519064 ----------------- Step 122000 ----- CPU = 325.7318 (sec) ---------------- -TotEng = -3415.7611 KinEng = 648.2187 Temp = 298.7142 -PotEng = -4063.9799 E_bond = 2.8424 E_angle = 1.7026 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7401 -E_coul = 14610.1019 E_long = -19428.3668 Press = 120.9800 -Volume = 10696.6647 -SHAKE stats (type/ave/delta) on step 123000 - 3 0.999934 5.17907e-06 - 4 109.47 0.000378471 ----------------- Step 123000 ----- CPU = 328.5837 (sec) ---------------- -TotEng = -3345.5560 KinEng = 663.3087 Temp = 305.6680 -PotEng = -4008.8647 E_bond = 1.2056 E_angle = 4.0836 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.5457 -E_coul = 14713.7131 E_long = -19425.4127 Press = -1076.4443 -Volume = 10924.1895 -SHAKE stats (type/ave/delta) on step 124000 - 3 1.00007 4.49635e-06 - 4 109.47 0.00037348 ----------------- Step 124000 ----- CPU = 331.2349 (sec) ---------------- -TotEng = -3338.5408 KinEng = 683.1440 Temp = 314.8086 -PotEng = -4021.6848 E_bond = 1.7359 E_angle = 2.4354 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.5190 -E_coul = 14658.6743 E_long = -19426.0494 Press = 28.0730 -Volume = 10671.6423 -SHAKE stats (type/ave/delta) on step 125000 - 3 1.00004 6.35199e-06 - 4 109.47 0.000545153 ----------------- Step 125000 ----- CPU = 333.9375 (sec) ---------------- -TotEng = -3370.6699 KinEng = 674.1008 Temp = 310.6413 -PotEng = -4044.7706 E_bond = 2.3162 E_angle = 2.8554 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.4876 -E_coul = 14612.9861 E_long = -19425.4160 Press = 100.8949 -Volume = 10943.1271 -SHAKE stats (type/ave/delta) on step 126000 - 3 0.999944 6.87067e-06 - 4 109.47 0.00053289 ----------------- Step 126000 ----- CPU = 336.7304 (sec) ---------------- -TotEng = -3323.2191 KinEng = 660.9310 Temp = 304.5723 -PotEng = -3984.1501 E_bond = 0.8335 E_angle = 4.1641 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.0585 -E_coul = 14633.7881 E_long = -19425.9943 Press = 859.2519 -Volume = 11378.0758 -SHAKE stats (type/ave/delta) on step 127000 - 3 0.999929 6.46551e-06 - 4 109.47 0.00082663 ----------------- Step 127000 ----- CPU = 339.3748 (sec) ---------------- -TotEng = -3362.0241 KinEng = 632.7811 Temp = 291.6002 -PotEng = -3994.8051 E_bond = 2.2938 E_angle = 1.7599 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.1834 -E_coul = 14724.8193 E_long = -19427.8616 Press = -1515.5942 -Volume = 11138.8485 -SHAKE stats (type/ave/delta) on step 128000 - 3 1.00013 4.80045e-06 - 4 109.47 0.000381866 ----------------- Step 128000 ----- CPU = 342.1452 (sec) ---------------- -TotEng = -3357.6753 KinEng = 661.8608 Temp = 305.0008 -PotEng = -4019.5361 E_bond = 1.1772 E_angle = 4.6809 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5589 -E_coul = 14665.2565 E_long = -19428.2096 Press = 73.9158 -Volume = 10686.8641 -SHAKE stats (type/ave/delta) on step 129000 - 3 1.00018 1.06662e-05 - 4 109.47 0.000613803 ----------------- Step 129000 ----- CPU = 344.7805 (sec) ---------------- -TotEng = -3358.1818 KinEng = 682.5883 Temp = 314.5525 -PotEng = -4040.7701 E_bond = 3.6734 E_angle = 3.6318 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.4828 -E_coul = 14615.3678 E_long = -19424.9259 Press = 381.5139 -Volume = 10820.1274 -SHAKE stats (type/ave/delta) on step 130000 - 3 1.00002 5.36363e-06 - 4 109.47 0.000405371 ----------------- Step 130000 ----- CPU = 347.4900 (sec) ---------------- -TotEng = -3378.4001 KinEng = 659.4613 Temp = 303.8951 -PotEng = -4037.8615 E_bond = 0.9082 E_angle = 2.8692 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.7512 -E_coul = 14628.6484 E_long = -19424.0385 Press = -291.1292 -Volume = 11112.5701 -SHAKE stats (type/ave/delta) on step 131000 - 3 0.999988 8.0926e-06 - 4 109.47 0.000657268 ----------------- Step 131000 ----- CPU = 350.1895 (sec) ---------------- -TotEng = -3429.5247 KinEng = 643.1033 Temp = 296.3569 -PotEng = -4072.6281 E_bond = 2.0473 E_angle = 2.1413 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.2534 -E_coul = 14559.4722 E_long = -19427.5423 Press = -18.9800 -Volume = 11032.9974 -SHAKE stats (type/ave/delta) on step 132000 - 3 1.00015 3.49763e-06 - 4 109.47 0.000385887 ----------------- Step 132000 ----- CPU = 353.2725 (sec) ---------------- -TotEng = -3383.7891 KinEng = 686.5089 Temp = 316.3592 -PotEng = -4070.2981 E_bond = 1.9219 E_angle = 2.0924 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.6991 -E_coul = 14557.0171 E_long = -19425.0285 Press = 315.6446 -Volume = 10883.7388 -SHAKE stats (type/ave/delta) on step 133000 - 3 1.00004 3.69593e-06 - 4 109.47 0.000348453 ----------------- Step 133000 ----- CPU = 356.2753 (sec) ---------------- -TotEng = -3337.4646 KinEng = 667.8532 Temp = 307.7622 -PotEng = -4005.3178 E_bond = 1.7069 E_angle = 1.9351 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.3458 -E_coul = 14699.5887 E_long = -19426.8943 Press = -283.2529 -Volume = 10816.0350 -SHAKE stats (type/ave/delta) on step 134000 - 3 0.999974 5.99548e-06 - 4 109.47 0.000465003 ----------------- Step 134000 ----- CPU = 359.0202 (sec) ---------------- -TotEng = -3373.5368 KinEng = 618.7230 Temp = 285.1219 -PotEng = -3992.2599 E_bond = 1.8398 E_angle = 3.4368 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.9808 -E_coul = 14643.4081 E_long = -19428.9254 Press = 1246.0505 -Volume = 10779.3189 -SHAKE stats (type/ave/delta) on step 135000 - 3 1.00002 4.13937e-06 - 4 109.47 0.000411595 ----------------- Step 135000 ----- CPU = 361.7796 (sec) ---------------- -TotEng = -3363.4556 KinEng = 661.6909 Temp = 304.9225 -PotEng = -4025.1465 E_bond = 1.5801 E_angle = 1.7572 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.7870 -E_coul = 14696.1313 E_long = -19425.4021 Press = -1175.5696 -Volume = 10779.7557 -SHAKE stats (type/ave/delta) on step 136000 - 3 0.999976 1.51995e-05 - 4 109.47 0.00119235 ----------------- Step 136000 ----- CPU = 364.5081 (sec) ---------------- -TotEng = -3389.6739 KinEng = 656.8256 Temp = 302.6805 -PotEng = -4046.4995 E_bond = 1.4331 E_angle = 2.9525 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7374 -E_coul = 14641.9217 E_long = -19427.5442 Press = -872.5856 -Volume = 10846.5669 -SHAKE stats (type/ave/delta) on step 137000 - 3 0.99995 2.03168e-05 - 4 109.47 0.00129579 ----------------- Step 137000 ----- CPU = 367.2619 (sec) ---------------- -TotEng = -3428.0700 KinEng = 687.8762 Temp = 316.9893 -PotEng = -4115.9461 E_bond = 1.6510 E_angle = 3.4230 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.6585 -E_coul = 14533.2879 E_long = -19427.9666 Press = -221.7399 -Volume = 10853.9156 -SHAKE stats (type/ave/delta) on step 138000 - 3 0.999987 8.77015e-06 - 4 109.47 0.000627326 ----------------- Step 138000 ----- CPU = 369.9129 (sec) ---------------- -TotEng = -3406.3525 KinEng = 654.7538 Temp = 301.7257 -PotEng = -4061.1063 E_bond = 1.5898 E_angle = 2.0415 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.0381 -E_coul = 14572.7408 E_long = -19427.5164 Press = 706.4525 -Volume = 10942.1726 -SHAKE stats (type/ave/delta) on step 139000 - 3 0.99981 9.86914e-06 - 4 109.47 0.00068237 ----------------- Step 139000 ----- CPU = 372.8842 (sec) ---------------- -TotEng = -3375.2413 KinEng = 644.6377 Temp = 297.0640 -PotEng = -4019.8790 E_bond = 2.4068 E_angle = 1.8674 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.7554 -E_coul = 14619.9077 E_long = -19427.8163 Press = 307.8156 -Volume = 11022.8102 -SHAKE stats (type/ave/delta) on step 140000 - 3 1.00007 5.57993e-06 - 4 109.47 0.00065539 ----------------- Step 140000 ----- CPU = 375.6496 (sec) ---------------- -TotEng = -3370.5928 KinEng = 651.5803 Temp = 300.2633 -PotEng = -4022.1731 E_bond = 3.1117 E_angle = 2.1337 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.9338 -E_coul = 14641.9196 E_long = -19428.2720 Press = -124.2331 -Volume = 10974.5091 -SHAKE stats (type/ave/delta) on step 141000 - 3 0.999946 8.4929e-06 - 4 109.47 0.000643171 ----------------- Step 141000 ----- CPU = 378.3183 (sec) ---------------- -TotEng = -3291.2257 KinEng = 689.1895 Temp = 317.5945 -PotEng = -3980.4152 E_bond = 1.1212 E_angle = 1.8123 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.2710 -E_coul = 14698.7490 E_long = -19428.3685 Press = 455.9190 -Volume = 10779.5200 -SHAKE stats (type/ave/delta) on step 142000 - 3 1.00001 5.9772e-06 - 4 109.47 0.000370058 ----------------- Step 142000 ----- CPU = 381.2325 (sec) ---------------- -TotEng = -3379.8594 KinEng = 664.1355 Temp = 306.0490 -PotEng = -4043.9949 E_bond = 2.1030 E_angle = 1.9707 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 863.1053 -E_coul = 14516.7823 E_long = -19427.9562 Press = 2193.8265 -Volume = 10722.6101 -SHAKE stats (type/ave/delta) on step 143000 - 3 0.999951 4.11623e-06 - 4 109.47 0.000427497 ----------------- Step 143000 ----- CPU = 384.1603 (sec) ---------------- -TotEng = -3371.6807 KinEng = 666.8739 Temp = 307.3109 -PotEng = -4038.5546 E_bond = 2.1659 E_angle = 3.1668 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.2073 -E_coul = 14673.5496 E_long = -19426.6442 Press = -1422.8905 -Volume = 10935.8200 -SHAKE stats (type/ave/delta) on step 144000 - 3 0.999961 4.77634e-06 - 4 109.47 0.000402963 ----------------- Step 144000 ----- CPU = 387.0489 (sec) ---------------- -TotEng = -3350.4465 KinEng = 636.9885 Temp = 293.5391 -PotEng = -3987.4351 E_bond = 3.8659 E_angle = 2.0721 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.4784 -E_coul = 14713.0657 E_long = -19427.9172 Press = -639.6664 -Volume = 11058.0557 -SHAKE stats (type/ave/delta) on step 145000 - 3 0.999993 1.13608e-05 - 4 109.47 0.00133828 ----------------- Step 145000 ----- CPU = 389.7413 (sec) ---------------- -TotEng = -3377.3848 KinEng = 682.5519 Temp = 314.5357 -PotEng = -4059.9367 E_bond = 3.5902 E_angle = 3.6349 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.1600 -E_coul = 14673.6725 E_long = -19425.9943 Press = -1544.9812 -Volume = 10997.2975 -SHAKE stats (type/ave/delta) on step 146000 - 3 1.00003 3.99936e-06 - 4 109.47 0.000387849 ----------------- Step 146000 ----- CPU = 392.5747 (sec) ---------------- -TotEng = -3417.9086 KinEng = 639.9480 Temp = 294.9029 -PotEng = -4057.8566 E_bond = 1.6406 E_angle = 3.0176 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.1812 -E_coul = 14581.3464 E_long = -19427.0424 Press = 222.9908 -Volume = 10906.2472 -SHAKE stats (type/ave/delta) on step 147000 - 3 0.999943 7.13808e-06 - 4 109.47 0.000723486 ----------------- Step 147000 ----- CPU = 395.2999 (sec) ---------------- -TotEng = -3369.2805 KinEng = 631.8285 Temp = 291.1612 -PotEng = -4001.1090 E_bond = 4.0832 E_angle = 2.4505 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.1684 -E_coul = 14693.6599 E_long = -19425.4709 Press = -680.9861 -Volume = 10877.2286 -SHAKE stats (type/ave/delta) on step 148000 - 3 0.999986 8.64489e-06 - 4 109.47 0.000659253 ----------------- Step 148000 ----- CPU = 397.9674 (sec) ---------------- -TotEng = -3355.8839 KinEng = 621.5778 Temp = 286.4374 -PotEng = -3977.4617 E_bond = 1.7865 E_angle = 2.4882 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6252 -E_coul = 14716.9642 E_long = -19425.3258 Press = -633.1282 -Volume = 11075.9876 -SHAKE stats (type/ave/delta) on step 149000 - 3 1.00006 9.43381e-06 - 4 109.47 0.00100813 ----------------- Step 149000 ----- CPU = 400.6890 (sec) ---------------- -TotEng = -3365.3115 KinEng = 659.4356 Temp = 303.8832 -PotEng = -4024.7471 E_bond = 2.8351 E_angle = 1.7093 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.3608 -E_coul = 14632.5495 E_long = -19425.2019 Press = 451.3653 -Volume = 11032.3816 -SHAKE stats (type/ave/delta) on step 150000 - 3 1.00005 1.1656e-05 - 4 109.47 0.000834739 ----------------- Step 150000 ----- CPU = 403.5256 (sec) ---------------- -TotEng = -3372.0613 KinEng = 645.3979 Temp = 297.4143 -PotEng = -4017.4593 E_bond = 1.1112 E_angle = 3.2125 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.2504 -E_coul = 14609.1163 E_long = -19425.1495 Press = 1395.1014 -Volume = 10554.6642 -SHAKE stats (type/ave/delta) on step 151000 - 3 0.999986 6.55751e-06 - 4 109.47 0.000493494 ----------------- Step 151000 ----- CPU = 406.2357 (sec) ---------------- -TotEng = -3352.3072 KinEng = 628.6637 Temp = 289.7028 -PotEng = -3980.9709 E_bond = 2.8524 E_angle = 3.6022 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.2115 -E_coul = 14740.1313 E_long = -19425.7683 Press = -1271.7873 -Volume = 10939.5162 -SHAKE stats (type/ave/delta) on step 152000 - 3 1.00007 4.03327e-06 - 4 109.47 0.000371356 ----------------- Step 152000 ----- CPU = 409.0747 (sec) ---------------- -TotEng = -3423.4855 KinEng = 655.1855 Temp = 301.9247 -PotEng = -4078.6710 E_bond = 3.5756 E_angle = 1.7157 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4040 -E_coul = 14587.9164 E_long = -19427.2827 Press = 241.3812 -Volume = 10656.9983 -SHAKE stats (type/ave/delta) on step 153000 - 3 1.00002 4.53223e-06 - 4 109.47 0.000400022 ----------------- Step 153000 ----- CPU = 411.9609 (sec) ---------------- -TotEng = -3381.0745 KinEng = 614.7305 Temp = 283.2821 -PotEng = -3995.8050 E_bond = 1.8190 E_angle = 2.9666 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1952 -E_coul = 14688.4997 E_long = -19428.2854 Press = 247.6884 -Volume = 10857.3590 -SHAKE stats (type/ave/delta) on step 154000 - 3 1.0001 6.83716e-06 - 4 109.47 0.000623559 ----------------- Step 154000 ----- CPU = 414.6903 (sec) ---------------- -TotEng = -3361.4219 KinEng = 650.6532 Temp = 299.8361 -PotEng = -4012.0751 E_bond = 4.2423 E_angle = 1.5985 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5429 -E_coul = 14655.8870 E_long = -19427.3458 Press = -523.0040 -Volume = 10920.5870 -SHAKE stats (type/ave/delta) on step 155000 - 3 0.999997 7.02946e-06 - 4 109.47 0.000596335 ----------------- Step 155000 ----- CPU = 417.4456 (sec) ---------------- -TotEng = -3353.5890 KinEng = 635.8673 Temp = 293.0224 -PotEng = -3989.4563 E_bond = 2.3418 E_angle = 3.7916 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.6760 -E_coul = 14687.0423 E_long = -19425.3080 Press = -593.6722 -Volume = 11114.2123 -SHAKE stats (type/ave/delta) on step 156000 - 3 1.00011 8.89886e-06 - 4 109.47 0.000547156 ----------------- Step 156000 ----- CPU = 420.0834 (sec) ---------------- -TotEng = -3380.2941 KinEng = 628.7402 Temp = 289.7381 -PotEng = -4009.0344 E_bond = 2.2767 E_angle = 2.4149 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.6172 -E_coul = 14705.3149 E_long = -19424.6581 Press = -446.9024 -Volume = 10781.2952 -SHAKE stats (type/ave/delta) on step 157000 - 3 1.00009 5.92434e-06 - 4 109.47 0.000565754 ----------------- Step 157000 ----- CPU = 422.9789 (sec) ---------------- -TotEng = -3435.9687 KinEng = 627.6128 Temp = 289.2185 -PotEng = -4063.5815 E_bond = 3.0157 E_angle = 2.6178 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 834.9417 -E_coul = 14522.8107 E_long = -19426.9673 Press = 1013.3351 -Volume = 10776.0127 -SHAKE stats (type/ave/delta) on step 158000 - 3 1.00005 4.20791e-06 - 4 109.47 0.000381158 ----------------- Step 158000 ----- CPU = 425.6927 (sec) ---------------- -TotEng = -3379.7184 KinEng = 648.8150 Temp = 298.9890 -PotEng = -4028.5335 E_bond = 2.9997 E_angle = 1.8548 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.2065 -E_coul = 14652.1738 E_long = -19427.7683 Press = -193.3698 -Volume = 10906.2167 -SHAKE stats (type/ave/delta) on step 159000 - 3 0.999969 5.32216e-06 - 4 109.47 0.000562685 ----------------- Step 159000 ----- CPU = 428.3532 (sec) ---------------- -TotEng = -3353.2309 KinEng = 639.3670 Temp = 294.6351 -PotEng = -3992.5980 E_bond = 0.5142 E_angle = 2.5489 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.7285 -E_coul = 14730.3839 E_long = -19427.7734 Press = -573.8228 -Volume = 10628.5532 -SHAKE stats (type/ave/delta) on step 160000 - 3 0.999968 8.31908e-06 - 4 109.47 0.000652333 ----------------- Step 160000 ----- CPU = 431.0408 (sec) ---------------- -TotEng = -3333.4727 KinEng = 652.6074 Temp = 300.7366 -PotEng = -3986.0801 E_bond = 2.1708 E_angle = 2.4117 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.1075 -E_coul = 14751.5013 E_long = -19427.2713 Press = -1179.1525 -Volume = 11000.6405 -SHAKE stats (type/ave/delta) on step 161000 - 3 0.99998 4.39529e-06 - 4 109.47 0.000399309 ----------------- Step 161000 ----- CPU = 433.8322 (sec) ---------------- -TotEng = -3339.4330 KinEng = 655.6326 Temp = 302.1307 -PotEng = -3995.0656 E_bond = 0.9736 E_angle = 3.3228 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9033 -E_coul = 14727.3481 E_long = -19427.6135 Press = -848.9278 -Volume = 10836.7889 -SHAKE stats (type/ave/delta) on step 162000 - 3 0.999933 5.08337e-06 - 4 109.47 0.000350185 ----------------- Step 162000 ----- CPU = 436.5806 (sec) ---------------- -TotEng = -3330.0537 KinEng = 657.3796 Temp = 302.9358 -PotEng = -3987.4334 E_bond = 1.4164 E_angle = 4.8044 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.0884 -E_coul = 14685.2199 E_long = -19427.9624 Press = 49.4572 -Volume = 10954.4840 -SHAKE stats (type/ave/delta) on step 163000 - 3 1.00012 6.44118e-06 - 4 109.47 0.00074369 ----------------- Step 163000 ----- CPU = 439.2983 (sec) ---------------- -TotEng = -3407.7679 KinEng = 633.5134 Temp = 291.9377 -PotEng = -4041.2814 E_bond = 2.8733 E_angle = 1.1808 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0674 -E_coul = 14630.0700 E_long = -19426.4728 Press = -87.2625 -Volume = 10873.9200 -SHAKE stats (type/ave/delta) on step 164000 - 3 1.00003 6.48166e-06 - 4 109.47 0.000664267 ----------------- Step 164000 ----- CPU = 442.0506 (sec) ---------------- -TotEng = -3322.0333 KinEng = 643.9998 Temp = 296.7701 -PotEng = -3966.0332 E_bond = 4.4898 E_angle = 3.1618 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5772 -E_coul = 14700.5702 E_long = -19427.8322 Press = 831.6021 -Volume = 10866.0882 -SHAKE stats (type/ave/delta) on step 165000 - 3 1.00001 3.93236e-06 - 4 109.47 0.000449501 ----------------- Step 165000 ----- CPU = 444.7817 (sec) ---------------- -TotEng = -3393.6982 KinEng = 615.0758 Temp = 283.4412 -PotEng = -4008.7739 E_bond = 2.0709 E_angle = 2.6416 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8116 -E_coul = 14652.5454 E_long = -19427.8435 Press = -75.8993 -Volume = 10924.2612 -SHAKE stats (type/ave/delta) on step 166000 - 3 0.999996 5.91194e-06 - 4 109.47 0.000447005 ----------------- Step 166000 ----- CPU = 447.3962 (sec) ---------------- -TotEng = -3376.5448 KinEng = 652.9278 Temp = 300.8842 -PotEng = -4029.4725 E_bond = 1.8926 E_angle = 2.6290 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.2323 -E_coul = 14617.8051 E_long = -19428.0316 Press = 236.9906 -Volume = 10960.3582 -SHAKE stats (type/ave/delta) on step 167000 - 3 1.00005 3.76938e-06 - 4 109.47 0.000388667 ----------------- Step 167000 ----- CPU = 450.0937 (sec) ---------------- -TotEng = -3373.9913 KinEng = 617.4918 Temp = 284.5545 -PotEng = -3991.4831 E_bond = 2.7943 E_angle = 1.8340 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.7605 -E_coul = 14686.1020 E_long = -19423.9738 Press = -425.8242 -Volume = 11038.8864 -SHAKE stats (type/ave/delta) on step 168000 - 3 0.999907 4.33557e-06 - 4 109.47 0.000383069 ----------------- Step 168000 ----- CPU = 452.8473 (sec) ---------------- -TotEng = -3363.5018 KinEng = 665.1492 Temp = 306.5162 -PotEng = -4028.6510 E_bond = 1.1644 E_angle = 1.6975 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.5175 -E_coul = 14697.7860 E_long = -19426.8165 Press = -1278.9612 -Volume = 11131.3703 -SHAKE stats (type/ave/delta) on step 169000 - 3 1.00002 4.97369e-06 - 4 109.47 0.000434629 ----------------- Step 169000 ----- CPU = 455.5064 (sec) ---------------- -TotEng = -3377.9079 KinEng = 640.5726 Temp = 295.1907 -PotEng = -4018.4805 E_bond = 1.6589 E_angle = 2.1580 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.2395 -E_coul = 14627.9374 E_long = -19426.4742 Press = 96.6989 -Volume = 11077.0035 -SHAKE stats (type/ave/delta) on step 170000 - 3 1.00001 5.78692e-06 - 4 109.47 0.000483244 ----------------- Step 170000 ----- CPU = 458.1252 (sec) ---------------- -TotEng = -3338.2731 KinEng = 655.8057 Temp = 302.2105 -PotEng = -3994.0788 E_bond = 2.2357 E_angle = 3.4107 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.0731 -E_coul = 14638.9434 E_long = -19426.7417 Press = 794.4857 -Volume = 10794.2976 -SHAKE stats (type/ave/delta) on step 171000 - 3 1.00006 7.07009e-06 - 4 109.47 0.000924301 ----------------- Step 171000 ----- CPU = 460.7585 (sec) ---------------- -TotEng = -3305.8866 KinEng = 668.3384 Temp = 307.9858 -PotEng = -3974.2250 E_bond = 1.0807 E_angle = 1.7646 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.3534 -E_coul = 14769.0420 E_long = -19425.4656 Press = -1276.7946 -Volume = 11065.7186 -SHAKE stats (type/ave/delta) on step 172000 - 3 0.99996 3.95364e-06 - 4 109.47 0.000353638 ----------------- Step 172000 ----- CPU = 463.5928 (sec) ---------------- -TotEng = -3363.1039 KinEng = 643.0445 Temp = 296.3298 -PotEng = -4006.1484 E_bond = 1.7962 E_angle = 1.8910 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5752 -E_coul = 14686.7726 E_long = -19428.1834 Press = -416.5240 -Volume = 10884.4825 -SHAKE stats (type/ave/delta) on step 173000 - 3 1.00003 5.20024e-06 - 4 109.47 0.00056618 ----------------- Step 173000 ----- CPU = 466.3750 (sec) ---------------- -TotEng = -3377.5190 KinEng = 664.3098 Temp = 306.1294 -PotEng = -4041.8288 E_bond = 0.7869 E_angle = 1.5847 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9011 -E_coul = 14643.2521 E_long = -19426.3536 Press = -470.3184 -Volume = 10829.1529 -SHAKE stats (type/ave/delta) on step 174000 - 3 1.00007 6.17601e-06 - 4 109.47 0.000541763 ----------------- Step 174000 ----- CPU = 469.1100 (sec) ---------------- -TotEng = -3346.4388 KinEng = 641.7005 Temp = 295.7104 -PotEng = -3988.1393 E_bond = 1.6157 E_angle = 2.1959 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.1302 -E_coul = 14716.1810 E_long = -19425.2622 Press = -464.8673 -Volume = 10808.5186 -SHAKE stats (type/ave/delta) on step 175000 - 3 0.999942 9.76348e-06 - 4 109.47 0.000757008 ----------------- Step 175000 ----- CPU = 471.7586 (sec) ---------------- -TotEng = -3370.5199 KinEng = 677.8838 Temp = 312.3846 -PotEng = -4048.4037 E_bond = 2.2774 E_angle = 2.0503 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.8302 -E_coul = 14551.1978 E_long = -19427.7595 Press = 1720.1195 -Volume = 10762.0388 -SHAKE stats (type/ave/delta) on step 176000 - 3 0.999951 4.01431e-06 - 4 109.47 0.000391613 ----------------- Step 176000 ----- CPU = 474.4980 (sec) ---------------- -TotEng = -3395.0487 KinEng = 623.0622 Temp = 287.1215 -PotEng = -4018.1109 E_bond = 1.8311 E_angle = 2.0131 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.9945 -E_coul = 14676.0988 E_long = -19425.0483 Press = -762.9634 -Volume = 10910.4495 -SHAKE stats (type/ave/delta) on step 177000 - 3 0.999903 9.7641e-06 - 4 109.47 0.000997781 ----------------- Step 177000 ----- CPU = 477.1504 (sec) ---------------- -TotEng = -3371.4552 KinEng = 645.6403 Temp = 297.5260 -PotEng = -4017.0955 E_bond = 0.8521 E_angle = 2.5315 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6528 -E_coul = 14661.5382 E_long = -19427.6701 Press = -308.1974 -Volume = 10901.3713 -SHAKE stats (type/ave/delta) on step 178000 - 3 0.999953 4.56824e-06 - 4 109.47 0.00042514 ----------------- Step 178000 ----- CPU = 479.7721 (sec) ---------------- -TotEng = -3394.7202 KinEng = 646.5474 Temp = 297.9440 -PotEng = -4041.2676 E_bond = 1.2497 E_angle = 4.7739 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.2290 -E_coul = 14576.6110 E_long = -19427.1311 Press = 645.5633 -Volume = 10896.3343 -SHAKE stats (type/ave/delta) on step 179000 - 3 0.999988 8.43209e-06 - 4 109.47 0.000783634 ----------------- Step 179000 ----- CPU = 482.5557 (sec) ---------------- -TotEng = -3385.4973 KinEng = 637.8698 Temp = 293.9452 -PotEng = -4023.3671 E_bond = 1.9331 E_angle = 6.8388 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.9524 -E_coul = 14664.7976 E_long = -19426.8891 Press = -199.8012 -Volume = 10745.4131 -SHAKE stats (type/ave/delta) on step 180000 - 3 1.00004 6.25254e-06 - 4 109.47 0.00046821 ----------------- Step 180000 ----- CPU = 485.2667 (sec) ---------------- -TotEng = -3318.2557 KinEng = 681.3243 Temp = 313.9700 -PotEng = -3999.5800 E_bond = 1.7780 E_angle = 3.7285 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.3044 -E_coul = 14710.3571 E_long = -19423.7481 Press = -1059.5256 -Volume = 10887.2885 -SHAKE stats (type/ave/delta) on step 181000 - 3 0.999989 1.07809e-05 - 4 109.47 0.000895684 ----------------- Step 181000 ----- CPU = 487.9355 (sec) ---------------- -TotEng = -3395.3454 KinEng = 641.6428 Temp = 295.6839 -PotEng = -4036.9882 E_bond = 2.9585 E_angle = 3.3183 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.1329 -E_coul = 14573.5321 E_long = -19426.9301 Press = 1193.7288 -Volume = 10729.2331 -SHAKE stats (type/ave/delta) on step 182000 - 3 0.999946 4.13628e-06 - 4 109.47 0.000371361 ----------------- Step 182000 ----- CPU = 490.5662 (sec) ---------------- -TotEng = -3362.4384 KinEng = 662.3775 Temp = 305.2389 -PotEng = -4024.8159 E_bond = 0.8555 E_angle = 1.9308 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.2823 -E_coul = 14603.1148 E_long = -19425.9992 Press = 576.1145 -Volume = 11039.5230 -SHAKE stats (type/ave/delta) on step 183000 - 3 1.00002 4.27562e-06 - 4 109.47 0.000385011 ----------------- Step 183000 ----- CPU = 493.4171 (sec) ---------------- -TotEng = -3361.5848 KinEng = 661.6101 Temp = 304.8853 -PotEng = -4023.1949 E_bond = 1.2650 E_angle = 2.4729 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5377 -E_coul = 14627.0014 E_long = -19426.4718 Press = 167.6931 -Volume = 10934.1613 -SHAKE stats (type/ave/delta) on step 184000 - 3 0.999963 1.30021e-05 - 4 109.47 0.000619921 ----------------- Step 184000 ----- CPU = 496.2440 (sec) ---------------- -TotEng = -3373.6970 KinEng = 662.9535 Temp = 305.5043 -PotEng = -4036.6505 E_bond = 0.9444 E_angle = 3.1732 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.3006 -E_coul = 14627.7822 E_long = -19427.8510 Press = -30.6729 -Volume = 10950.7104 -SHAKE stats (type/ave/delta) on step 185000 - 3 1.00008 1.02884e-05 - 4 109.47 0.00078832 ----------------- Step 185000 ----- CPU = 499.0663 (sec) ---------------- -TotEng = -3400.8101 KinEng = 672.4821 Temp = 309.8953 -PotEng = -4073.2921 E_bond = 1.3212 E_angle = 5.0515 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.1626 -E_coul = 14599.6387 E_long = -19427.4661 Press = -550.1648 -Volume = 10928.4372 -SHAKE stats (type/ave/delta) on step 186000 - 3 1.00005 4.15971e-06 - 4 109.47 0.000391538 ----------------- Step 186000 ----- CPU = 501.8157 (sec) ---------------- -TotEng = -3304.2598 KinEng = 694.8653 Temp = 320.2100 -PotEng = -3999.1251 E_bond = 2.8176 E_angle = 4.9018 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5250 -E_coul = 14708.6943 E_long = -19429.0638 Press = -989.7250 -Volume = 11094.2122 -SHAKE stats (type/ave/delta) on step 187000 - 3 0.999969 7.64152e-06 - 4 109.47 0.000895323 ----------------- Step 187000 ----- CPU = 504.4631 (sec) ---------------- -TotEng = -3377.1133 KinEng = 638.6116 Temp = 294.2870 -PotEng = -4015.7250 E_bond = 0.5813 E_angle = 2.4812 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.1515 -E_coul = 14600.8631 E_long = -19425.8019 Press = 1135.0901 -Volume = 10889.9822 -SHAKE stats (type/ave/delta) on step 188000 - 3 1.00001 3.78017e-06 - 4 109.47 0.000389119 ----------------- Step 188000 ----- CPU = 507.1283 (sec) ---------------- -TotEng = -3329.9609 KinEng = 637.2683 Temp = 293.6680 -PotEng = -3967.2293 E_bond = 1.4967 E_angle = 3.4782 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.7843 -E_coul = 14752.1647 E_long = -19428.1531 Press = -768.3641 -Volume = 10940.3950 -SHAKE stats (type/ave/delta) on step 189000 - 3 1.00005 4.92592e-06 - 4 109.47 0.000540343 ----------------- Step 189000 ----- CPU = 509.8728 (sec) ---------------- -TotEng = -3398.6350 KinEng = 650.3591 Temp = 299.7005 -PotEng = -4048.9941 E_bond = 1.0676 E_angle = 3.1053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9586 -E_coul = 14631.6659 E_long = -19427.7915 Press = -359.2644 -Volume = 10835.7133 -SHAKE stats (type/ave/delta) on step 190000 - 3 0.999941 8.63307e-06 - 4 109.47 0.000723237 ----------------- Step 190000 ----- CPU = 512.8169 (sec) ---------------- -TotEng = -3323.7825 KinEng = 663.4108 Temp = 305.7151 -PotEng = -3987.1933 E_bond = 0.7659 E_angle = 3.6121 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.4548 -E_coul = 14705.4457 E_long = -19426.4718 Press = -238.9480 -Volume = 10940.7827 -SHAKE stats (type/ave/delta) on step 191000 - 3 1.0001 6.34281e-06 - 4 109.47 0.0005577 ----------------- Step 191000 ----- CPU = 515.5991 (sec) ---------------- -TotEng = -3292.7114 KinEng = 678.8620 Temp = 312.8354 -PotEng = -3971.5734 E_bond = 0.7536 E_angle = 3.4007 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.8073 -E_coul = 14672.2922 E_long = -19423.8273 Press = 1114.6258 -Volume = 10874.2814 -SHAKE stats (type/ave/delta) on step 192000 - 3 1.00003 9.00344e-06 - 4 109.47 0.000940941 ----------------- Step 192000 ----- CPU = 518.3152 (sec) ---------------- -TotEng = -3359.5226 KinEng = 639.9688 Temp = 294.9125 -PotEng = -3999.4914 E_bond = 0.8429 E_angle = 1.4763 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4395 -E_coul = 14693.7052 E_long = -19426.9554 Press = 0.4193 -Volume = 10792.0098 -SHAKE stats (type/ave/delta) on step 193000 - 3 1.00003 5.84508e-06 - 4 109.47 0.000487443 ----------------- Step 193000 ----- CPU = 521.0519 (sec) ---------------- -TotEng = -3335.6671 KinEng = 655.4853 Temp = 302.0628 -PotEng = -3991.1524 E_bond = 1.6197 E_angle = 3.1920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.0264 -E_coul = 14718.5664 E_long = -19424.5569 Press = -323.3913 -Volume = 10622.8631 -SHAKE stats (type/ave/delta) on step 194000 - 3 0.999898 6.38948e-06 - 4 109.47 0.000460639 ----------------- Step 194000 ----- CPU = 523.9655 (sec) ---------------- -TotEng = -3467.5316 KinEng = 557.2290 Temp = 256.7840 -PotEng = -4024.7605 E_bond = 0.8470 E_angle = 2.0453 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.9009 -E_coul = 14651.3202 E_long = -19426.8740 Press = -278.8491 -Volume = 10844.3333 -SHAKE stats (type/ave/delta) on step 195000 - 3 1.00001 5.14763e-06 - 4 109.47 0.000432533 ----------------- Step 195000 ----- CPU = 526.6089 (sec) ---------------- -TotEng = -3349.7858 KinEng = 636.5689 Temp = 293.3457 -PotEng = -3986.3547 E_bond = 1.2910 E_angle = 4.0809 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2242 -E_coul = 14696.7134 E_long = -19427.6641 Press = 132.4606 -Volume = 10893.4614 -SHAKE stats (type/ave/delta) on step 196000 - 3 0.999987 9.26386e-06 - 4 109.47 0.000718391 ----------------- Step 196000 ----- CPU = 529.2163 (sec) ---------------- -TotEng = -3352.7923 KinEng = 632.6947 Temp = 291.5604 -PotEng = -3985.4870 E_bond = 0.5873 E_angle = 2.5906 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.6760 -E_coul = 14685.9011 E_long = -19427.2419 Press = 21.1804 -Volume = 10946.9854 -SHAKE stats (type/ave/delta) on step 197000 - 3 0.99992 5.6474e-06 - 4 109.47 0.000400746 ----------------- Step 197000 ----- CPU = 531.9337 (sec) ---------------- -TotEng = -3356.0615 KinEng = 654.6109 Temp = 301.6599 -PotEng = -4010.6724 E_bond = 0.6776 E_angle = 1.8038 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.0352 -E_coul = 14649.5723 E_long = -19425.7613 Press = 26.9283 -Volume = 11004.7911 -SHAKE stats (type/ave/delta) on step 198000 - 3 1.00002 8.12787e-06 - 4 109.47 0.000744766 ----------------- Step 198000 ----- CPU = 534.8083 (sec) ---------------- -TotEng = -3397.4897 KinEng = 615.2893 Temp = 283.5396 -PotEng = -4012.7790 E_bond = 2.0124 E_angle = 1.9538 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 656.9756 -E_coul = 14752.8215 E_long = -19426.5423 Press = -1977.0952 -Volume = 11078.4787 -SHAKE stats (type/ave/delta) on step 199000 - 3 0.999807 3.98721e-06 - 4 109.47 0.000373936 ----------------- Step 199000 ----- CPU = 537.7964 (sec) ---------------- -TotEng = -3338.5502 KinEng = 659.1323 Temp = 303.7435 -PotEng = -3997.6826 E_bond = 0.9539 E_angle = 1.9277 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.5096 -E_coul = 14690.5325 E_long = -19425.6062 Press = -301.3000 -Volume = 10886.7714 -SHAKE stats (type/ave/delta) on step 200000 - 3 0.999994 9.54421e-06 - 4 109.47 0.000541993 ----------------- Step 200000 ----- CPU = 540.4938 (sec) ---------------- -TotEng = -3366.0956 KinEng = 646.8846 Temp = 298.0994 -PotEng = -4012.9802 E_bond = 1.8631 E_angle = 2.5485 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.4461 -E_coul = 14640.0005 E_long = -19424.8384 Press = -3.7527 -Volume = 10904.1071 -SHAKE stats (type/ave/delta) on step 201000 - 3 0.999951 1.33726e-05 - 4 109.47 0.000999427 ----------------- Step 201000 ----- CPU = 543.1468 (sec) ---------------- -TotEng = -3368.9233 KinEng = 661.5114 Temp = 304.8398 -PotEng = -4030.4347 E_bond = 0.7795 E_angle = 3.3963 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.2235 -E_coul = 14628.6809 E_long = -19427.5149 Press = 608.9258 -Volume = 10714.4376 -SHAKE stats (type/ave/delta) on step 202000 - 3 1.00003 4.49564e-06 - 4 109.47 0.000389906 ----------------- Step 202000 ----- CPU = 545.8564 (sec) ---------------- -TotEng = -3443.4993 KinEng = 650.1136 Temp = 299.5874 -PotEng = -4093.6129 E_bond = 0.9766 E_angle = 5.1590 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4639 -E_coul = 14586.7047 E_long = -19427.9171 Press = -343.3081 -Volume = 10622.8927 -SHAKE stats (type/ave/delta) on step 203000 - 3 0.999959 7.86816e-06 - 4 109.47 0.00059428 ----------------- Step 203000 ----- CPU = 548.6608 (sec) ---------------- -TotEng = -3409.4996 KinEng = 630.7867 Temp = 290.6811 -PotEng = -4040.2862 E_bond = 1.5974 E_angle = 2.7746 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5248 -E_coul = 14646.1462 E_long = -19428.3292 Press = -493.8111 -Volume = 10835.2578 -SHAKE stats (type/ave/delta) on step 204000 - 3 0.999925 7.38437e-06 - 4 109.47 0.00073607 ----------------- Step 204000 ----- CPU = 551.2892 (sec) ---------------- -TotEng = -3424.1147 KinEng = 615.4201 Temp = 283.5999 -PotEng = -4039.5349 E_bond = 1.3004 E_angle = 4.5981 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.2089 -E_coul = 14659.7998 E_long = -19428.4421 Press = -876.0502 -Volume = 10725.0829 -SHAKE stats (type/ave/delta) on step 205000 - 3 0.999992 7.097e-06 - 4 109.47 0.00084949 ----------------- Step 205000 ----- CPU = 553.9771 (sec) ---------------- -TotEng = -3394.2938 KinEng = 662.0040 Temp = 305.0668 -PotEng = -4056.2978 E_bond = 1.8025 E_angle = 1.3935 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1839 -E_coul = 14637.6110 E_long = -19428.2887 Press = -585.7493 -Volume = 10630.9755 -SHAKE stats (type/ave/delta) on step 206000 - 3 1.00003 6.01205e-06 - 4 109.47 0.000548425 ----------------- Step 206000 ----- CPU = 556.6323 (sec) ---------------- -TotEng = -3349.5518 KinEng = 646.4560 Temp = 297.9019 -PotEng = -3996.0078 E_bond = 1.8935 E_angle = 3.5169 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.2516 -E_coul = 14698.9180 E_long = -19427.5878 Press = -372.1601 -Volume = 10926.7190 -SHAKE stats (type/ave/delta) on step 207000 - 3 0.999847 1.33402e-05 - 4 109.47 0.000851291 ----------------- Step 207000 ----- CPU = 559.3707 (sec) ---------------- -TotEng = -3361.2665 KinEng = 636.1808 Temp = 293.1669 -PotEng = -3997.4472 E_bond = 1.5496 E_angle = 2.6414 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.0005 -E_coul = 14743.6321 E_long = -19427.2709 Press = -1096.3571 -Volume = 10993.7358 -SHAKE stats (type/ave/delta) on step 208000 - 3 1.00007 1.44102e-05 - 4 109.47 0.000867543 ----------------- Step 208000 ----- CPU = 562.2061 (sec) ---------------- -TotEng = -3367.0955 KinEng = 656.6634 Temp = 302.6057 -PotEng = -4023.7588 E_bond = 3.6895 E_angle = 1.3685 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.1320 -E_coul = 14625.8529 E_long = -19426.8018 Press = -159.2503 -Volume = 10922.3491 -SHAKE stats (type/ave/delta) on step 209000 - 3 0.999943 1.33272e-05 - 4 109.47 0.00109738 ----------------- Step 209000 ----- CPU = 564.9277 (sec) ---------------- -TotEng = -3414.4782 KinEng = 629.2757 Temp = 289.9848 -PotEng = -4043.7539 E_bond = 1.3374 E_angle = 1.2171 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.2434 -E_coul = 14569.3449 E_long = -19426.8966 Press = 785.7417 -Volume = 10866.9167 -SHAKE stats (type/ave/delta) on step 210000 - 3 1.00003 3.63631e-06 - 4 109.47 0.0003615 ----------------- Step 210000 ----- CPU = 567.7708 (sec) ---------------- -TotEng = -3381.2057 KinEng = 614.3647 Temp = 283.1135 -PotEng = -3995.5704 E_bond = 2.8346 E_angle = 2.3873 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.3269 -E_coul = 14650.0700 E_long = -19427.1892 Press = 1030.6124 -Volume = 10769.1034 -SHAKE stats (type/ave/delta) on step 211000 - 3 1.00001 7.43308e-06 - 4 109.47 0.000676594 ----------------- Step 211000 ----- CPU = 570.5327 (sec) ---------------- -TotEng = -3331.9003 KinEng = 650.1623 Temp = 299.6099 -PotEng = -3982.0626 E_bond = 0.3667 E_angle = 2.5070 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.8321 -E_coul = 14684.3200 E_long = -19426.0884 Press = 770.3359 -Volume = 10820.9270 -SHAKE stats (type/ave/delta) on step 212000 - 3 1.00003 1.06166e-05 - 4 109.47 0.000991599 ----------------- Step 212000 ----- CPU = 573.2611 (sec) ---------------- -TotEng = -3393.0383 KinEng = 645.1249 Temp = 297.2885 -PotEng = -4038.1632 E_bond = 1.4358 E_angle = 1.7602 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.6881 -E_coul = 14666.0179 E_long = -19427.0653 Press = -1017.9279 -Volume = 10854.2166 -SHAKE stats (type/ave/delta) on step 213000 - 3 1.00001 6.21906e-06 - 4 109.47 0.000533774 ----------------- Step 213000 ----- CPU = 575.9615 (sec) ---------------- -TotEng = -3369.7226 KinEng = 630.0069 Temp = 290.3218 -PotEng = -3999.7296 E_bond = 0.7624 E_angle = 2.5867 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8231 -E_coul = 14667.9781 E_long = -19424.8799 Press = -252.2961 -Volume = 11070.9256 -SHAKE stats (type/ave/delta) on step 214000 - 3 0.999993 1.1772e-05 - 4 109.47 0.00163512 ----------------- Step 214000 ----- CPU = 578.8660 (sec) ---------------- -TotEng = -3351.2657 KinEng = 642.4596 Temp = 296.0603 -PotEng = -3993.7253 E_bond = 1.1600 E_angle = 1.8512 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.3094 -E_coul = 14699.2967 E_long = -19426.3426 Press = -215.5376 -Volume = 10897.4310 -SHAKE stats (type/ave/delta) on step 215000 - 3 0.999996 8.36558e-06 - 4 109.47 0.000765539 ----------------- Step 215000 ----- CPU = 581.6032 (sec) ---------------- -TotEng = -3354.8849 KinEng = 662.2467 Temp = 305.1786 -PotEng = -4017.1316 E_bond = 1.1817 E_angle = 3.8131 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9415 -E_coul = 14651.9236 E_long = -19425.9915 Press = -301.6290 -Volume = 10880.4223 -SHAKE stats (type/ave/delta) on step 216000 - 3 1.00003 5.31198e-06 - 4 109.47 0.000496187 ----------------- Step 216000 ----- CPU = 584.3436 (sec) ---------------- -TotEng = -3373.7266 KinEng = 644.0618 Temp = 296.7986 -PotEng = -4017.7884 E_bond = 1.5112 E_angle = 3.1627 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.5634 -E_coul = 14644.2855 E_long = -19424.3112 Press = 209.4297 -Volume = 10816.0032 -SHAKE stats (type/ave/delta) on step 217000 - 3 0.99984 9.87504e-06 - 4 109.47 0.00102651 ----------------- Step 217000 ----- CPU = 587.1232 (sec) ---------------- -TotEng = -3324.8052 KinEng = 654.8627 Temp = 301.7759 -PotEng = -3979.6679 E_bond = 1.1373 E_angle = 4.6067 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 842.9644 -E_coul = 14598.0826 E_long = -19426.4588 Press = 2703.2937 -Volume = 10702.6896 -SHAKE stats (type/ave/delta) on step 218000 - 3 1.00003 4.74129e-06 - 4 109.47 0.00046599 ----------------- Step 218000 ----- CPU = 589.7623 (sec) ---------------- -TotEng = -3371.4223 KinEng = 632.0872 Temp = 291.2804 -PotEng = -4003.5096 E_bond = 1.0623 E_angle = 5.0474 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.7796 -E_coul = 14652.2220 E_long = -19427.6209 Press = 204.8265 -Volume = 10931.8933 -SHAKE stats (type/ave/delta) on step 219000 - 3 0.999906 9.03016e-06 - 4 109.47 0.000667815 ----------------- Step 219000 ----- CPU = 592.4239 (sec) ---------------- -TotEng = -3403.7951 KinEng = 648.4606 Temp = 298.8257 -PotEng = -4052.2557 E_bond = 0.8577 E_angle = 2.7519 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.2052 -E_coul = 14590.2482 E_long = -19428.3187 Press = 310.2460 -Volume = 10772.9259 -SHAKE stats (type/ave/delta) on step 220000 - 3 1.00006 7.30376e-06 - 4 109.47 0.000624338 ----------------- Step 220000 ----- CPU = 595.0613 (sec) ---------------- -TotEng = -3370.2480 KinEng = 666.2517 Temp = 307.0242 -PotEng = -4036.4997 E_bond = 0.9092 E_angle = 1.0214 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.6693 -E_coul = 14609.1174 E_long = -19426.2168 Press = 405.9016 -Volume = 10894.9742 -SHAKE stats (type/ave/delta) on step 221000 - 3 1.00005 9.51638e-06 - 4 109.47 0.000847344 ----------------- Step 221000 ----- CPU = 597.7877 (sec) ---------------- -TotEng = -3403.7562 KinEng = 671.8876 Temp = 309.6214 -PotEng = -4075.6437 E_bond = 1.5382 E_angle = 2.9751 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.6733 -E_coul = 14540.1278 E_long = -19427.9582 Press = 1359.1470 -Volume = 10543.2779 -SHAKE stats (type/ave/delta) on step 222000 - 3 0.999843 4.09408e-06 - 4 109.47 0.000349162 ----------------- Step 222000 ----- CPU = 600.5791 (sec) ---------------- -TotEng = -3383.6610 KinEng = 667.5651 Temp = 307.6295 -PotEng = -4051.2261 E_bond = 1.8869 E_angle = 4.6045 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.9124 -E_coul = 14583.2971 E_long = -19426.9271 Press = 397.3073 -Volume = 10764.3240 -SHAKE stats (type/ave/delta) on step 223000 - 3 1.00001 3.93261e-06 - 4 109.47 0.000375061 ----------------- Step 223000 ----- CPU = 603.3962 (sec) ---------------- -TotEng = -3347.3246 KinEng = 680.2718 Temp = 313.4850 -PotEng = -4027.5964 E_bond = 0.6419 E_angle = 2.1467 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.9273 -E_coul = 14636.8875 E_long = -19428.1997 Press = -13.6632 -Volume = 11019.0705 -SHAKE stats (type/ave/delta) on step 224000 - 3 1.00001 4.66176e-06 - 4 109.47 0.000407234 ----------------- Step 224000 ----- CPU = 606.0671 (sec) ---------------- -TotEng = -3402.3329 KinEng = 680.7074 Temp = 313.6857 -PotEng = -4083.0403 E_bond = 0.5295 E_angle = 4.2806 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7047 -E_coul = 14572.1115 E_long = -19427.6667 Press = 13.4014 -Volume = 10789.6953 -SHAKE stats (type/ave/delta) on step 225000 - 3 1.00006 1.04466e-05 - 4 109.47 0.000837108 ----------------- Step 225000 ----- CPU = 609.0698 (sec) ---------------- -TotEng = -3391.5562 KinEng = 646.7169 Temp = 298.0221 -PotEng = -4038.2730 E_bond = 1.7158 E_angle = 3.0845 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.9637 -E_coul = 14643.0947 E_long = -19427.1318 Press = -225.7480 -Volume = 10782.3404 -SHAKE stats (type/ave/delta) on step 226000 - 3 0.999952 4.17415e-06 - 4 109.47 0.000382345 ----------------- Step 226000 ----- CPU = 611.9278 (sec) ---------------- -TotEng = -3395.8147 KinEng = 643.0231 Temp = 296.3199 -PotEng = -4038.8377 E_bond = 0.7043 E_angle = 3.5536 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6632 -E_coul = 14615.8773 E_long = -19426.6361 Press = 24.6034 -Volume = 10809.6725 -SHAKE stats (type/ave/delta) on step 227000 - 3 1.00011 8.77477e-06 - 4 109.47 0.000753023 ----------------- Step 227000 ----- CPU = 614.7285 (sec) ---------------- -TotEng = -3395.8953 KinEng = 638.9537 Temp = 294.4447 -PotEng = -4034.8489 E_bond = 1.4084 E_angle = 3.6635 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.6324 -E_coul = 14602.5304 E_long = -19427.0837 Press = 930.0247 -Volume = 10681.7710 -SHAKE stats (type/ave/delta) on step 228000 - 3 0.999905 8.90411e-06 - 4 109.47 0.000774787 ----------------- Step 228000 ----- CPU = 617.5936 (sec) ---------------- -TotEng = -3333.5844 KinEng = 665.8668 Temp = 306.8468 -PotEng = -3999.4511 E_bond = 1.3408 E_angle = 3.1416 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 831.3227 -E_coul = 14587.5021 E_long = -19422.7582 Press = 1335.2548 -Volume = 11085.4103 -SHAKE stats (type/ave/delta) on step 229000 - 3 0.999967 1.26747e-05 - 4 109.47 0.0011803 ----------------- Step 229000 ----- CPU = 620.3074 (sec) ---------------- -TotEng = -3362.2025 KinEng = 684.3018 Temp = 315.3421 -PotEng = -4046.5043 E_bond = 1.1332 E_angle = 2.8806 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.6030 -E_coul = 14615.6712 E_long = -19425.7923 Press = -114.0868 -Volume = 10991.6672 -SHAKE stats (type/ave/delta) on step 230000 - 3 0.999961 3.99352e-06 - 4 109.47 0.000412484 ----------------- Step 230000 ----- CPU = 623.5998 (sec) ---------------- -TotEng = -3359.2356 KinEng = 656.3024 Temp = 302.4394 -PotEng = -4015.5381 E_bond = 1.3308 E_angle = 2.7992 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.9369 -E_coul = 14700.2687 E_long = -19424.8736 Press = -686.9493 -Volume = 10771.6596 -SHAKE stats (type/ave/delta) on step 231000 - 3 0.999962 4.2784e-06 - 4 109.47 0.000369278 ----------------- Step 231000 ----- CPU = 626.2872 (sec) ---------------- -TotEng = -3385.9546 KinEng = 627.6425 Temp = 289.2322 -PotEng = -4013.5971 E_bond = 0.6478 E_angle = 3.2915 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.7114 -E_coul = 14621.2724 E_long = -19426.5202 Press = 565.7923 -Volume = 10947.6338 -SHAKE stats (type/ave/delta) on step 232000 - 3 1.00012 4.73727e-06 - 4 109.47 0.000416266 ----------------- Step 232000 ----- CPU = 629.0519 (sec) ---------------- -TotEng = -3377.8932 KinEng = 625.1439 Temp = 288.0808 -PotEng = -4003.0371 E_bond = 0.6192 E_angle = 1.0236 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.6117 -E_coul = 14650.5997 E_long = -19424.8912 Press = -11.9129 -Volume = 11070.7524 -SHAKE stats (type/ave/delta) on step 233000 - 3 0.999967 4.87484e-06 - 4 109.47 0.00038997 ----------------- Step 233000 ----- CPU = 631.7849 (sec) ---------------- -TotEng = -3425.0898 KinEng = 639.8838 Temp = 294.8733 -PotEng = -4064.9736 E_bond = 0.9353 E_angle = 3.3411 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.7515 -E_coul = 14587.8775 E_long = -19425.8789 Press = 39.6431 -Volume = 10821.8793 -SHAKE stats (type/ave/delta) on step 234000 - 3 1.00005 5.28686e-06 - 4 109.47 0.000475324 ----------------- Step 234000 ----- CPU = 634.4168 (sec) ---------------- -TotEng = -3373.6855 KinEng = 625.4050 Temp = 288.2011 -PotEng = -3999.0905 E_bond = 1.0899 E_angle = 1.4269 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.2401 -E_coul = 14631.1118 E_long = -19426.9592 Press = 1149.0739 -Volume = 10804.1944 -SHAKE stats (type/ave/delta) on step 235000 - 3 0.999966 7.29888e-06 - 4 109.47 0.000485603 ----------------- Step 235000 ----- CPU = 637.0345 (sec) ---------------- -TotEng = -3325.7973 KinEng = 655.5924 Temp = 302.1122 -PotEng = -3981.3897 E_bond = 2.0498 E_angle = 1.0318 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.5932 -E_coul = 14699.5503 E_long = -19427.6147 Press = -138.3251 -Volume = 11143.9136 -SHAKE stats (type/ave/delta) on step 236000 - 3 0.999979 9.51172e-06 - 4 109.47 0.000723987 ----------------- Step 236000 ----- CPU = 639.6130 (sec) ---------------- -TotEng = -3403.6208 KinEng = 618.5943 Temp = 285.0626 -PotEng = -4022.2151 E_bond = 1.3360 E_angle = 1.1449 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.4653 -E_coul = 14675.6756 E_long = -19427.8369 Press = -1138.0666 -Volume = 11062.9726 -SHAKE stats (type/ave/delta) on step 237000 - 3 1.00007 8.69988e-06 - 4 109.47 0.00088256 ----------------- Step 237000 ----- CPU = 642.2578 (sec) ---------------- -TotEng = -3363.4214 KinEng = 649.3559 Temp = 299.2382 -PotEng = -4012.7772 E_bond = 1.2719 E_angle = 1.4809 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.7095 -E_coul = 14618.1179 E_long = -19428.3575 Press = 996.6203 -Volume = 10809.8878 -SHAKE stats (type/ave/delta) on step 238000 - 3 0.999901 4.70201e-06 - 4 109.47 0.000375765 ----------------- Step 238000 ----- CPU = 645.0910 (sec) ---------------- -TotEng = -3373.9897 KinEng = 648.1494 Temp = 298.6823 -PotEng = -4022.1391 E_bond = 2.4063 E_angle = 2.5824 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.2132 -E_coul = 14615.1225 E_long = -19422.4634 Press = 1120.6730 -Volume = 10547.5020 -SHAKE stats (type/ave/delta) on step 239000 - 3 1.00006 1.11535e-05 - 4 109.47 0.000845303 ----------------- Step 239000 ----- CPU = 647.9419 (sec) ---------------- -TotEng = -3328.8525 KinEng = 686.2229 Temp = 316.2274 -PotEng = -4015.0754 E_bond = 1.7783 E_angle = 4.0686 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.4121 -E_coul = 14628.8669 E_long = -19430.2013 Press = 828.3550 -Volume = 10779.7459 -SHAKE stats (type/ave/delta) on step 240000 - 3 1.00007 3.78116e-06 - 4 109.47 0.000449532 ----------------- Step 240000 ----- CPU = 650.6961 (sec) ---------------- -TotEng = -3371.9297 KinEng = 637.8791 Temp = 293.9495 -PotEng = -4009.8087 E_bond = 1.7077 E_angle = 4.2203 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.0544 -E_coul = 14611.2941 E_long = -19426.0851 Press = 945.1791 -Volume = 10924.2112 -SHAKE stats (type/ave/delta) on step 241000 - 3 1.00006 3.80401e-06 - 4 109.47 0.000352264 ----------------- Step 241000 ----- CPU = 653.5250 (sec) ---------------- -TotEng = -3328.3111 KinEng = 651.4269 Temp = 300.1926 -PotEng = -3979.7379 E_bond = 1.2272 E_angle = 3.1704 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.1255 -E_coul = 14716.9590 E_long = -19427.2201 Press = 31.9938 -Volume = 10694.2113 -SHAKE stats (type/ave/delta) on step 242000 - 3 1.00011 4.65265e-06 - 4 109.47 0.000392112 ----------------- Step 242000 ----- CPU = 656.2000 (sec) ---------------- -TotEng = -3320.3147 KinEng = 693.3734 Temp = 319.5225 -PotEng = -4013.6881 E_bond = 1.4017 E_angle = 2.4364 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.0356 -E_coul = 14631.4246 E_long = -19425.9865 Press = 761.4762 -Volume = 10819.7346 -SHAKE stats (type/ave/delta) on step 243000 - 3 1.00006 5.97252e-06 - 4 109.47 0.000659904 ----------------- Step 243000 ----- CPU = 658.7531 (sec) ---------------- -TotEng = -3354.5677 KinEng = 628.1754 Temp = 289.4778 -PotEng = -3982.7432 E_bond = 0.8621 E_angle = 4.1451 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.3308 -E_coul = 14683.6988 E_long = -19423.7800 Press = -120.1142 -Volume = 11159.4695 -SHAKE stats (type/ave/delta) on step 244000 - 3 0.999987 5.06872e-06 - 4 109.47 0.000415528 ----------------- Step 244000 ----- CPU = 661.3377 (sec) ---------------- -TotEng = -3421.0753 KinEng = 636.5442 Temp = 293.3343 -PotEng = -4057.6196 E_bond = 0.7231 E_angle = 1.9948 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8503 -E_coul = 14613.7036 E_long = -19426.8914 Press = -344.6954 -Volume = 10828.7424 -SHAKE stats (type/ave/delta) on step 245000 - 3 1.00008 4.05063e-06 - 4 109.47 0.000375159 ----------------- Step 245000 ----- CPU = 664.0445 (sec) ---------------- -TotEng = -3395.7367 KinEng = 649.5213 Temp = 299.3145 -PotEng = -4045.2580 E_bond = 2.3603 E_angle = 1.4005 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.5757 -E_coul = 14636.8214 E_long = -19427.4159 Press = -162.6511 -Volume = 10757.3779 -SHAKE stats (type/ave/delta) on step 246000 - 3 1.00009 6.15693e-06 - 4 109.47 0.000549706 ----------------- Step 246000 ----- CPU = 666.7243 (sec) ---------------- -TotEng = -3411.2907 KinEng = 663.3152 Temp = 305.6710 -PotEng = -4074.6059 E_bond = 0.8129 E_angle = 3.5368 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8968 -E_coul = 14588.5238 E_long = -19426.3762 Press = -316.7598 -Volume = 10998.9197 -SHAKE stats (type/ave/delta) on step 247000 - 3 0.999969 5.94974e-06 - 4 109.47 0.000521649 ----------------- Step 247000 ----- CPU = 669.5734 (sec) ---------------- -TotEng = -3358.8582 KinEng = 661.3619 Temp = 304.7709 -PotEng = -4020.2201 E_bond = 1.2060 E_angle = 2.8204 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.2376 -E_coul = 14637.8322 E_long = -19429.3162 Press = 655.2203 -Volume = 10742.1480 -SHAKE stats (type/ave/delta) on step 248000 - 3 1.00006 4.90033e-06 - 4 109.47 0.00037534 ----------------- Step 248000 ----- CPU = 672.2386 (sec) ---------------- -TotEng = -3365.9063 KinEng = 645.1859 Temp = 297.3166 -PotEng = -4011.0923 E_bond = 1.6391 E_angle = 1.8713 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.3799 -E_coul = 14611.5478 E_long = -19427.5304 Press = 394.0852 -Volume = 11015.1074 -SHAKE stats (type/ave/delta) on step 249000 - 3 0.999946 5.52015e-06 - 4 109.47 0.00043885 ----------------- Step 249000 ----- CPU = 674.9025 (sec) ---------------- -TotEng = -3398.4543 KinEng = 655.0277 Temp = 301.8520 -PotEng = -4053.4821 E_bond = 1.2995 E_angle = 1.9102 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.4433 -E_coul = 14607.2983 E_long = -19424.4334 Press = -170.3263 -Volume = 10943.4885 -SHAKE stats (type/ave/delta) on step 250000 - 3 0.999976 3.59962e-06 - 4 109.47 0.000395457 ----------------- Step 250000 ----- CPU = 677.5469 (sec) ---------------- -TotEng = -3342.1108 KinEng = 665.3492 Temp = 306.6083 -PotEng = -4007.4600 E_bond = 0.9431 E_angle = 4.0694 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.8971 -E_coul = 14672.9141 E_long = -19427.2837 Press = -226.9969 -Volume = 11039.8533 -SHAKE stats (type/ave/delta) on step 251000 - 3 1.0001 4.18849e-06 - 4 109.47 0.000443205 ----------------- Step 251000 ----- CPU = 680.2892 (sec) ---------------- -TotEng = -3460.7478 KinEng = 640.9960 Temp = 295.3858 -PotEng = -4101.7438 E_bond = 2.1353 E_angle = 2.2473 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.0647 -E_coul = 14516.6231 E_long = -19426.8142 Press = 40.6854 -Volume = 10911.5297 -SHAKE stats (type/ave/delta) on step 252000 - 3 0.999947 4.85649e-06 - 4 109.47 0.000436665 ----------------- Step 252000 ----- CPU = 682.9305 (sec) ---------------- -TotEng = -3363.1812 KinEng = 651.3235 Temp = 300.1450 -PotEng = -4014.5047 E_bond = 2.8936 E_angle = 2.7217 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 834.0030 -E_coul = 14573.3835 E_long = -19427.5065 Press = 1412.7064 -Volume = 10845.5789 -SHAKE stats (type/ave/delta) on step 253000 - 3 1.0002 1.25736e-05 - 4 109.47 0.00119587 ----------------- Step 253000 ----- CPU = 685.6908 (sec) ---------------- -TotEng = -3345.2620 KinEng = 674.2705 Temp = 310.7195 -PotEng = -4019.5325 E_bond = 1.6787 E_angle = 2.6272 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.6505 -E_coul = 14680.6193 E_long = -19425.1082 Press = -269.2601 -Volume = 10904.7779 -SHAKE stats (type/ave/delta) on step 254000 - 3 0.999831 8.47859e-06 - 4 109.47 0.000620039 ----------------- Step 254000 ----- CPU = 688.5162 (sec) ---------------- -TotEng = -3378.1688 KinEng = 651.4683 Temp = 300.2117 -PotEng = -4029.6371 E_bond = 2.4221 E_angle = 1.8244 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.6112 -E_coul = 14629.5659 E_long = -19425.0607 Press = 599.0217 -Volume = 10661.5921 -SHAKE stats (type/ave/delta) on step 255000 - 3 0.999938 5.04734e-06 - 4 109.47 0.000418806 ----------------- Step 255000 ----- CPU = 691.3363 (sec) ---------------- -TotEng = -3374.5179 KinEng = 660.1735 Temp = 304.2233 -PotEng = -4034.6915 E_bond = 0.8005 E_angle = 2.2657 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.3948 -E_coul = 14596.9260 E_long = -19425.0785 Press = 393.8046 -Volume = 10889.4972 -SHAKE stats (type/ave/delta) on step 256000 - 3 0.999905 4.88539e-06 - 4 109.47 0.000449192 ----------------- Step 256000 ----- CPU = 694.0817 (sec) ---------------- -TotEng = -3427.9927 KinEng = 616.8456 Temp = 284.2568 -PotEng = -4044.8383 E_bond = 1.4329 E_angle = 0.7143 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 827.0251 -E_coul = 14550.6650 E_long = -19424.6756 Press = 1240.8022 -Volume = 10875.3863 -SHAKE stats (type/ave/delta) on step 257000 - 3 0.999975 7.03312e-06 - 4 109.47 0.000748606 ----------------- Step 257000 ----- CPU = 696.8254 (sec) ---------------- -TotEng = -3299.5998 KinEng = 694.6720 Temp = 320.1210 -PotEng = -3994.2718 E_bond = 0.6219 E_angle = 3.0749 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0705 -E_coul = 14727.2650 E_long = -19425.3041 Press = -764.6098 -Volume = 10998.0019 -SHAKE stats (type/ave/delta) on step 258000 - 3 1.00003 7.77659e-06 - 4 109.47 0.000679445 ----------------- Step 258000 ----- CPU = 699.7353 (sec) ---------------- -TotEng = -3404.5387 KinEng = 606.1751 Temp = 279.3396 -PotEng = -4010.7139 E_bond = 2.9526 E_angle = 1.8085 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.5148 -E_coul = 14670.8810 E_long = -19425.8707 Press = -489.7643 -Volume = 10948.1788 -SHAKE stats (type/ave/delta) on step 259000 - 3 0.999911 1.25722e-05 - 4 109.47 0.00102967 ----------------- Step 259000 ----- CPU = 702.5548 (sec) ---------------- -TotEng = -3324.8596 KinEng = 666.1127 Temp = 306.9602 -PotEng = -3990.9724 E_bond = 1.8920 E_angle = 3.4264 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.3015 -E_coul = 14719.5922 E_long = -19426.1845 Press = -925.8047 -Volume = 10925.7989 -SHAKE stats (type/ave/delta) on step 260000 - 3 1 5.98413e-06 - 4 109.47 0.00055829 ----------------- Step 260000 ----- CPU = 705.2875 (sec) ---------------- -TotEng = -3389.6791 KinEng = 643.5096 Temp = 296.5441 -PotEng = -4033.1887 E_bond = 0.9149 E_angle = 1.9496 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.9254 -E_coul = 14605.1129 E_long = -19427.0916 Press = 733.3713 -Volume = 10770.6757 -SHAKE stats (type/ave/delta) on step 261000 - 3 1.0001 5.49943e-06 - 4 109.47 0.000445782 ----------------- Step 261000 ----- CPU = 708.1185 (sec) ---------------- -TotEng = -3389.2566 KinEng = 651.7785 Temp = 300.3546 -PotEng = -4041.0351 E_bond = 1.7304 E_angle = 3.3092 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.6159 -E_coul = 14628.5103 E_long = -19428.2009 Press = 86.3014 -Volume = 10821.3257 -SHAKE stats (type/ave/delta) on step 262000 - 3 0.99993 1.02251e-05 - 4 109.47 0.000932592 ----------------- Step 262000 ----- CPU = 710.9500 (sec) ---------------- -TotEng = -3374.1188 KinEng = 656.0719 Temp = 302.3331 -PotEng = -4030.1907 E_bond = 1.1620 E_angle = 1.3736 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1455 -E_coul = 14662.5482 E_long = -19426.4200 Press = -658.8644 -Volume = 10984.1713 -SHAKE stats (type/ave/delta) on step 263000 - 3 0.999997 1.21787e-05 - 4 109.47 0.000975534 ----------------- Step 263000 ----- CPU = 713.6950 (sec) ---------------- -TotEng = -3428.4521 KinEng = 657.9256 Temp = 303.1874 -PotEng = -4086.3777 E_bond = 1.8665 E_angle = 1.7333 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.6518 -E_coul = 14545.8317 E_long = -19425.4611 Press = -75.4017 -Volume = 10946.4545 -SHAKE stats (type/ave/delta) on step 264000 - 3 1.00014 4.16236e-06 - 4 109.47 0.000372557 ----------------- Step 264000 ----- CPU = 716.3748 (sec) ---------------- -TotEng = -3420.7283 KinEng = 634.5875 Temp = 292.4327 -PotEng = -4055.3158 E_bond = 1.3272 E_angle = 3.7232 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.0542 -E_coul = 14571.7225 E_long = -19425.1429 Press = 267.6503 -Volume = 11050.0078 -SHAKE stats (type/ave/delta) on step 265000 - 3 1.00004 5.05242e-06 - 4 109.47 0.000512196 ----------------- Step 265000 ----- CPU = 719.1133 (sec) ---------------- -TotEng = -3376.9229 KinEng = 627.0767 Temp = 288.9715 -PotEng = -4003.9997 E_bond = 2.0196 E_angle = 2.5685 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.0705 -E_coul = 14680.0281 E_long = -19425.6863 Press = -538.8221 -Volume = 11218.9130 -SHAKE stats (type/ave/delta) on step 266000 - 3 1.00002 4.47498e-06 - 4 109.47 0.000376162 ----------------- Step 266000 ----- CPU = 721.7660 (sec) ---------------- -TotEng = -3376.1055 KinEng = 632.2609 Temp = 291.3605 -PotEng = -4008.3663 E_bond = 1.7336 E_angle = 3.3231 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3375 -E_coul = 14711.5943 E_long = -19424.3548 Press = -1498.2544 -Volume = 11067.1437 -SHAKE stats (type/ave/delta) on step 267000 - 3 0.999815 4.88734e-06 - 4 109.47 0.000361882 ----------------- Step 267000 ----- CPU = 724.3619 (sec) ---------------- -TotEng = -3401.6379 KinEng = 630.5727 Temp = 290.5825 -PotEng = -4032.2106 E_bond = 1.7583 E_angle = 4.6550 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.7451 -E_coul = 14630.9260 E_long = -19423.2950 Press = -229.8354 -Volume = 10771.6678 -SHAKE stats (type/ave/delta) on step 268000 - 3 0.999952 9.40342e-06 - 4 109.47 0.000746196 ----------------- Step 268000 ----- CPU = 727.0971 (sec) ---------------- -TotEng = -3333.1887 KinEng = 674.8172 Temp = 310.9714 -PotEng = -4008.0059 E_bond = 2.4188 E_angle = 1.2742 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.9726 -E_coul = 14655.8714 E_long = -19425.5429 Press = 517.6668 -Volume = 10773.3567 -SHAKE stats (type/ave/delta) on step 269000 - 3 1.00013 9.26782e-06 - 4 109.47 0.00112665 ----------------- Step 269000 ----- CPU = 729.8665 (sec) ---------------- -TotEng = -3373.8236 KinEng = 632.7799 Temp = 291.5997 -PotEng = -4006.6036 E_bond = 3.2712 E_angle = 1.8989 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9571 -E_coul = 14643.8991 E_long = -19426.6298 Press = 987.6838 -Volume = 10708.8494 -SHAKE stats (type/ave/delta) on step 270000 - 3 1.00002 4.29114e-06 - 4 109.47 0.00039584 ----------------- Step 270000 ----- CPU = 732.5599 (sec) ---------------- -TotEng = -3390.5322 KinEng = 656.4143 Temp = 302.4909 -PotEng = -4046.9465 E_bond = 2.6789 E_angle = 2.1392 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.1992 -E_coul = 14633.1992 E_long = -19426.1629 Press = -561.4042 -Volume = 10814.5671 -SHAKE stats (type/ave/delta) on step 271000 - 3 0.999911 6.34894e-06 - 4 109.47 0.000478474 ----------------- Step 271000 ----- CPU = 735.4649 (sec) ---------------- -TotEng = -3382.3878 KinEng = 635.5273 Temp = 292.8657 -PotEng = -4017.9151 E_bond = 0.5390 E_angle = 3.9140 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.6601 -E_coul = 14609.9325 E_long = -19424.9607 Press = 712.6549 -Volume = 10853.7204 -SHAKE stats (type/ave/delta) on step 272000 - 3 0.999943 3.84874e-06 - 4 109.47 0.000411262 ----------------- Step 272000 ----- CPU = 738.3240 (sec) ---------------- -TotEng = -3349.2360 KinEng = 651.8996 Temp = 300.4104 -PotEng = -4001.1355 E_bond = 4.0977 E_angle = 2.8198 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.9279 -E_coul = 14701.0392 E_long = -19426.0201 Press = -590.1256 -Volume = 10977.6311 -SHAKE stats (type/ave/delta) on step 273000 - 3 1.00004 9.03381e-06 - 4 109.47 0.00129628 ----------------- Step 273000 ----- CPU = 741.0887 (sec) ---------------- -TotEng = -3402.4639 KinEng = 673.4133 Temp = 310.3244 -PotEng = -4075.8771 E_bond = 2.3537 E_angle = 2.9468 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.2102 -E_coul = 14547.5463 E_long = -19428.9342 Press = 212.8822 -Volume = 11072.6722 -SHAKE stats (type/ave/delta) on step 274000 - 3 0.999955 4.38626e-06 - 4 109.47 0.000378948 ----------------- Step 274000 ----- CPU = 743.8283 (sec) ---------------- -TotEng = -3316.0535 KinEng = 677.1900 Temp = 312.0648 -PotEng = -3993.2435 E_bond = 2.8964 E_angle = 2.0650 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.0754 -E_coul = 14717.8245 E_long = -19425.1047 Press = -509.3774 -Volume = 10714.4460 -SHAKE stats (type/ave/delta) on step 275000 - 3 1.00005 4.24306e-06 - 4 109.47 0.0003652 ----------------- Step 275000 ----- CPU = 746.6702 (sec) ---------------- -TotEng = -3296.6732 KinEng = 647.5077 Temp = 298.3866 -PotEng = -3944.1809 E_bond = 0.8115 E_angle = 3.9369 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.0796 -E_coul = 14743.4935 E_long = -19424.5025 Press = 236.9357 -Volume = 10918.7972 -SHAKE stats (type/ave/delta) on step 276000 - 3 1.00006 6.79672e-06 - 4 109.47 0.000447928 ----------------- Step 276000 ----- CPU = 749.7018 (sec) ---------------- -TotEng = -3385.3037 KinEng = 644.8649 Temp = 297.1687 -PotEng = -4030.1686 E_bond = 1.3398 E_angle = 4.5668 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9360 -E_coul = 14694.7656 E_long = -19426.7768 Press = -1338.6004 -Volume = 10767.6364 -SHAKE stats (type/ave/delta) on step 277000 - 3 0.999882 6.00621e-06 - 4 109.47 0.000545727 ----------------- Step 277000 ----- CPU = 752.6514 (sec) ---------------- -TotEng = -3354.2444 KinEng = 666.0590 Temp = 306.9354 -PotEng = -4020.3034 E_bond = 1.9056 E_angle = 2.6593 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7724 -E_coul = 14650.2896 E_long = -19424.9302 Press = 160.7210 -Volume = 10680.5591 -SHAKE stats (type/ave/delta) on step 278000 - 3 1.00001 7.98075e-06 - 4 109.47 0.00103896 ----------------- Step 278000 ----- CPU = 755.6263 (sec) ---------------- -TotEng = -3374.9352 KinEng = 636.3267 Temp = 293.2341 -PotEng = -4011.2619 E_bond = 1.7721 E_angle = 3.3165 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1076 -E_coul = 14639.1482 E_long = -19426.6063 Press = -28.8040 -Volume = 11046.3781 -SHAKE stats (type/ave/delta) on step 279000 - 3 1.00001 8.14155e-06 - 4 109.47 0.000627361 ----------------- Step 279000 ----- CPU = 758.4874 (sec) ---------------- -TotEng = -3400.3410 KinEng = 625.3267 Temp = 288.1650 -PotEng = -4025.6677 E_bond = 2.4030 E_angle = 3.0064 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.2465 -E_coul = 14646.5741 E_long = -19426.8976 Press = -165.6308 -Volume = 10847.9885 -SHAKE stats (type/ave/delta) on step 280000 - 3 1.00023 1.90045e-05 - 4 109.47 0.00133077 ----------------- Step 280000 ----- CPU = 761.3112 (sec) ---------------- -TotEng = -3391.1067 KinEng = 645.1586 Temp = 297.3041 -PotEng = -4036.2653 E_bond = 2.6625 E_angle = 3.7533 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0252 -E_coul = 14654.9106 E_long = -19427.6170 Press = -494.2969 -Volume = 10684.4941 -SHAKE stats (type/ave/delta) on step 281000 - 3 0.999916 6.89306e-06 - 4 109.47 0.000770009 ----------------- Step 281000 ----- CPU = 764.0512 (sec) ---------------- -TotEng = -3416.4819 KinEng = 628.0094 Temp = 289.4013 -PotEng = -4044.4914 E_bond = 1.0597 E_angle = 1.5303 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.9005 -E_coul = 14596.2674 E_long = -19428.2492 Press = 662.7886 -Volume = 10592.6071 -SHAKE stats (type/ave/delta) on step 282000 - 3 1.00011 1.02433e-05 - 4 109.47 0.00108361 ----------------- Step 282000 ----- CPU = 766.7786 (sec) ---------------- -TotEng = -3390.2777 KinEng = 672.3846 Temp = 309.8504 -PotEng = -4062.6622 E_bond = 1.6047 E_angle = 2.8511 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.7139 -E_coul = 14564.4190 E_long = -19427.2509 Press = 1136.2246 -Volume = 10710.9126 -SHAKE stats (type/ave/delta) on step 283000 - 3 1.00001 5.53062e-06 - 4 109.47 0.00055082 ----------------- Step 283000 ----- CPU = 769.6879 (sec) ---------------- -TotEng = -3390.6752 KinEng = 660.1611 Temp = 304.2176 -PotEng = -4050.8363 E_bond = 1.3806 E_angle = 2.6351 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0371 -E_coul = 14669.5762 E_long = -19427.4654 Press = -845.4179 -Volume = 10757.7829 -SHAKE stats (type/ave/delta) on step 284000 - 3 1.0001 5.62346e-06 - 4 109.47 0.000573374 ----------------- Step 284000 ----- CPU = 772.4917 (sec) ---------------- -TotEng = -3368.9818 KinEng = 651.3934 Temp = 300.1772 -PotEng = -4020.3752 E_bond = 1.2659 E_angle = 4.4007 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.4199 -E_coul = 14631.3768 E_long = -19426.8385 Press = 830.9722 -Volume = 10667.1447 -SHAKE stats (type/ave/delta) on step 285000 - 3 1.00006 9.8362e-06 - 4 109.47 0.000813667 ----------------- Step 285000 ----- CPU = 775.2521 (sec) ---------------- -TotEng = -3308.5530 KinEng = 670.5785 Temp = 309.0181 -PotEng = -3979.1315 E_bond = 2.4806 E_angle = 3.2042 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.0441 -E_coul = 14725.2967 E_long = -19428.1571 Press = -469.8914 -Volume = 10938.7037 -SHAKE stats (type/ave/delta) on step 286000 - 3 0.999974 4.41718e-06 - 4 109.47 0.000435061 ----------------- Step 286000 ----- CPU = 778.0785 (sec) ---------------- -TotEng = -3403.3661 KinEng = 664.6893 Temp = 306.3042 -PotEng = -4068.0553 E_bond = 1.4945 E_angle = 3.4739 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.4985 -E_coul = 14570.6780 E_long = -19427.2003 Press = 445.2273 -Volume = 10837.9871 -SHAKE stats (type/ave/delta) on step 287000 - 3 1.00005 7.59346e-06 - 4 109.47 0.000703162 ----------------- Step 287000 ----- CPU = 781.0620 (sec) ---------------- -TotEng = -3387.6115 KinEng = 680.3069 Temp = 313.5012 -PotEng = -4067.9184 E_bond = 2.2156 E_angle = 2.9540 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.1834 -E_coul = 14636.5173 E_long = -19427.7886 Press = -865.4316 -Volume = 10987.5591 -SHAKE stats (type/ave/delta) on step 288000 - 3 0.999978 4.15474e-06 - 4 109.47 0.000506314 ----------------- Step 288000 ----- CPU = 784.0735 (sec) ---------------- -TotEng = -3421.4606 KinEng = 677.4499 Temp = 312.1846 -PotEng = -4098.9105 E_bond = 1.1875 E_angle = 2.7111 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.0963 -E_coul = 14526.1836 E_long = -19428.0890 Press = 374.2735 -Volume = 10725.0765 -SHAKE stats (type/ave/delta) on step 289000 - 3 1.00003 7.84777e-06 - 4 109.47 0.000632935 ----------------- Step 289000 ----- CPU = 787.0881 (sec) ---------------- -TotEng = -3431.2507 KinEng = 635.8706 Temp = 293.0239 -PotEng = -4067.1213 E_bond = 3.6189 E_angle = 3.0050 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.3424 -E_coul = 14560.6870 E_long = -19428.7746 Press = 203.7421 -Volume = 10765.2511 -SHAKE stats (type/ave/delta) on step 290000 - 3 0.999916 6.8093e-06 - 4 109.47 0.000843593 ----------------- Step 290000 ----- CPU = 790.0674 (sec) ---------------- -TotEng = -3369.1365 KinEng = 657.1545 Temp = 302.8320 -PotEng = -4026.2909 E_bond = 0.5872 E_angle = 3.9549 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.3747 -E_coul = 14602.9038 E_long = -19425.1116 Press = 680.7839 -Volume = 10833.3233 -SHAKE stats (type/ave/delta) on step 291000 - 3 0.999986 5.57953e-06 - 4 109.47 0.000486442 ----------------- Step 291000 ----- CPU = 793.0353 (sec) ---------------- -TotEng = -3352.4113 KinEng = 629.6176 Temp = 290.1424 -PotEng = -3982.0289 E_bond = 2.1615 E_angle = 4.1029 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.4293 -E_coul = 14685.1891 E_long = -19423.9116 Press = 360.6258 -Volume = 10906.4180 -SHAKE stats (type/ave/delta) on step 292000 - 3 0.999964 5.6612e-06 - 4 109.47 0.000458017 ----------------- Step 292000 ----- CPU = 795.9855 (sec) ---------------- -TotEng = -3304.6445 KinEng = 670.4415 Temp = 308.9550 -PotEng = -3975.0860 E_bond = 2.6636 E_angle = 2.8110 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5954 -E_coul = 14685.9518 E_long = -19426.1078 Press = 340.6385 -Volume = 10995.9555 -SHAKE stats (type/ave/delta) on step 293000 - 3 1.00003 4.06001e-06 - 4 109.47 0.000382141 ----------------- Step 293000 ----- CPU = 798.9498 (sec) ---------------- -TotEng = -3309.1546 KinEng = 669.1085 Temp = 308.3407 -PotEng = -3978.2631 E_bond = 2.5455 E_angle = 5.5491 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7565 -E_coul = 14702.6514 E_long = -19423.7656 Press = -128.5934 -Volume = 10875.9312 -SHAKE stats (type/ave/delta) on step 294000 - 3 1.00004 6.46929e-06 - 4 109.47 0.000727619 ----------------- Step 294000 ----- CPU = 801.8996 (sec) ---------------- -TotEng = -3382.5206 KinEng = 637.4132 Temp = 293.7348 -PotEng = -4019.9337 E_bond = 2.4240 E_angle = 4.2758 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.7618 -E_coul = 14655.2492 E_long = -19423.6445 Press = -113.4742 -Volume = 10847.8987 -SHAKE stats (type/ave/delta) on step 295000 - 3 0.999952 3.69903e-06 - 4 109.47 0.000356814 ----------------- Step 295000 ----- CPU = 804.9047 (sec) ---------------- -TotEng = -3373.0356 KinEng = 651.2431 Temp = 300.1079 -PotEng = -4024.2787 E_bond = 2.0223 E_angle = 4.9322 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6423 -E_coul = 14659.2730 E_long = -19427.1485 Press = -78.7944 -Volume = 10808.1675 -SHAKE stats (type/ave/delta) on step 296000 - 3 1.00001 1.0512e-05 - 4 109.47 0.00097998 ----------------- Step 296000 ----- CPU = 807.8833 (sec) ---------------- -TotEng = -3427.6828 KinEng = 627.4930 Temp = 289.1633 -PotEng = -4055.1757 E_bond = 2.1625 E_angle = 2.1640 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.6115 -E_coul = 14594.8369 E_long = -19429.9506 Press = -191.8285 -Volume = 10945.1266 -SHAKE stats (type/ave/delta) on step 297000 - 3 0.999949 8.46822e-06 - 4 109.47 0.000727489 ----------------- Step 297000 ----- CPU = 811.0547 (sec) ---------------- -TotEng = -3339.2597 KinEng = 681.1742 Temp = 313.9008 -PotEng = -4020.4338 E_bond = 1.5711 E_angle = 5.6460 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.0420 -E_coul = 14633.4728 E_long = -19424.1657 Press = 109.9751 -Volume = 10962.6529 -SHAKE stats (type/ave/delta) on step 298000 - 3 0.9999 4.79053e-06 - 4 109.47 0.000510354 ----------------- Step 298000 ----- CPU = 814.0451 (sec) ---------------- -TotEng = -3399.5792 KinEng = 678.2664 Temp = 312.5609 -PotEng = -4077.8456 E_bond = 2.3190 E_angle = 5.4775 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 817.7403 -E_coul = 14521.5514 E_long = -19424.9337 Press = 591.7204 -Volume = 10902.8376 -SHAKE stats (type/ave/delta) on step 299000 - 3 1.00004 3.89804e-06 - 4 109.47 0.000391001 ----------------- Step 299000 ----- CPU = 817.0152 (sec) ---------------- -TotEng = -3431.7051 KinEng = 643.3868 Temp = 296.4875 -PotEng = -4075.0919 E_bond = 0.8518 E_angle = 1.5362 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 833.7786 -E_coul = 14515.2812 E_long = -19426.5397 Press = 1068.7952 -Volume = 10865.0805 -SHAKE stats (type/ave/delta) on step 300000 - 3 1.00005 7.68481e-06 - 4 109.47 0.000483989 ----------------- Step 300000 ----- CPU = 819.9562 (sec) ---------------- -TotEng = -3407.4001 KinEng = 621.6628 Temp = 286.4766 -PotEng = -4029.0629 E_bond = 2.4024 E_angle = 4.2903 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.0221 -E_coul = 14628.2014 E_long = -19426.9791 Press = -162.1241 -Volume = 10948.4278 -SHAKE stats (type/ave/delta) on step 301000 - 3 1 4.16916e-06 - 4 109.47 0.00037307 ----------------- Step 301000 ----- CPU = 822.6648 (sec) ---------------- -TotEng = -3406.2766 KinEng = 616.5393 Temp = 284.1156 -PotEng = -4022.8159 E_bond = 3.6002 E_angle = 2.3912 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.1428 -E_coul = 14658.3338 E_long = -19423.2839 Press = -694.2338 -Volume = 10949.8698 -SHAKE stats (type/ave/delta) on step 302000 - 3 1.00008 1.3207e-05 - 4 109.47 0.00148648 ----------------- Step 302000 ----- CPU = 825.3889 (sec) ---------------- -TotEng = -3381.3703 KinEng = 653.6356 Temp = 301.2104 -PotEng = -4035.0059 E_bond = 1.9659 E_angle = 4.5298 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.3904 -E_coul = 14669.2905 E_long = -19426.1825 Press = -458.6697 -Volume = 10756.1408 -SHAKE stats (type/ave/delta) on step 303000 - 3 1.0001 6.18583e-06 - 4 109.47 0.000651287 ----------------- Step 303000 ----- CPU = 828.2068 (sec) ---------------- -TotEng = -3433.8203 KinEng = 635.4592 Temp = 292.8343 -PotEng = -4069.2794 E_bond = 2.2448 E_angle = 3.2311 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.0687 -E_coul = 14636.9240 E_long = -19428.7480 Press = -814.6505 -Volume = 10757.2358 -SHAKE stats (type/ave/delta) on step 304000 - 3 1.00001 4.01777e-06 - 4 109.47 0.000350612 ----------------- Step 304000 ----- CPU = 831.2581 (sec) ---------------- -TotEng = -3336.4060 KinEng = 640.7531 Temp = 295.2739 -PotEng = -3977.1591 E_bond = 4.1933 E_angle = 1.9147 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.2031 -E_coul = 14664.5428 E_long = -19424.0129 Press = 845.9069 -Volume = 10882.0794 -SHAKE stats (type/ave/delta) on step 305000 - 3 1.00005 5.21223e-06 - 4 109.47 0.000470019 ----------------- Step 305000 ----- CPU = 834.1781 (sec) ---------------- -TotEng = -3405.1766 KinEng = 635.8905 Temp = 293.0331 -PotEng = -4041.0670 E_bond = 1.1751 E_angle = 4.2950 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 846.9663 -E_coul = 14530.0022 E_long = -19423.5057 Press = 1733.0453 -Volume = 10758.7575 -SHAKE stats (type/ave/delta) on step 306000 - 3 0.999956 3.48226e-06 - 4 109.47 0.000380152 ----------------- Step 306000 ----- CPU = 837.0913 (sec) ---------------- -TotEng = -3386.5018 KinEng = 639.4792 Temp = 294.6868 -PotEng = -4025.9809 E_bond = 1.3137 E_angle = 2.1638 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9695 -E_coul = 14644.3238 E_long = -19426.7517 Press = -200.2092 -Volume = 10912.4015 -SHAKE stats (type/ave/delta) on step 307000 - 3 0.999937 5.78224e-06 - 4 109.47 0.000427441 ----------------- Step 307000 ----- CPU = 840.1622 (sec) ---------------- -TotEng = -3436.9576 KinEng = 641.1894 Temp = 295.4749 -PotEng = -4078.1470 E_bond = 4.9921 E_angle = 1.8311 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 870.9286 -E_coul = 14470.0247 E_long = -19425.9235 Press = 1904.2471 -Volume = 10683.7286 -SHAKE stats (type/ave/delta) on step 308000 - 3 0.999985 1.82969e-05 - 4 109.47 0.00203951 ----------------- Step 308000 ----- CPU = 843.0423 (sec) ---------------- -TotEng = -3388.5658 KinEng = 646.8354 Temp = 298.0768 -PotEng = -4035.4012 E_bond = 1.6295 E_angle = 3.8663 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.5439 -E_coul = 14603.4179 E_long = -19425.8589 Press = 53.5842 -Volume = 11065.0067 -SHAKE stats (type/ave/delta) on step 309000 - 3 1.00017 8.03834e-06 - 4 109.47 0.000888347 ----------------- Step 309000 ----- CPU = 845.9103 (sec) ---------------- -TotEng = -3397.1885 KinEng = 658.0431 Temp = 303.2415 -PotEng = -4055.2316 E_bond = 1.1631 E_angle = 2.9178 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.0081 -E_coul = 14602.2807 E_long = -19427.6013 Press = -95.1212 -Volume = 10852.8892 -SHAKE stats (type/ave/delta) on step 310000 - 3 1.00002 9.87631e-06 - 4 109.47 0.00151653 ----------------- Step 310000 ----- CPU = 848.8000 (sec) ---------------- -TotEng = -3374.1788 KinEng = 657.5094 Temp = 302.9956 -PotEng = -4031.6882 E_bond = 1.7967 E_angle = 3.6077 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.1783 -E_coul = 14608.9837 E_long = -19426.2546 Press = 503.0534 -Volume = 10878.1709 -SHAKE stats (type/ave/delta) on step 311000 - 3 0.999923 5.89737e-06 - 4 109.47 0.000655173 ----------------- Step 311000 ----- CPU = 851.6885 (sec) ---------------- -TotEng = -3334.8140 KinEng = 681.8645 Temp = 314.2190 -PotEng = -4016.6785 E_bond = 1.6985 E_angle = 3.7872 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.5377 -E_coul = 14640.8054 E_long = -19426.5072 Press = 326.4715 -Volume = 10864.9248 -SHAKE stats (type/ave/delta) on step 312000 - 3 1.0001 3.86515e-06 - 4 109.47 0.000399944 ----------------- Step 312000 ----- CPU = 854.7996 (sec) ---------------- -TotEng = -3397.3427 KinEng = 639.4397 Temp = 294.6687 -PotEng = -4036.7824 E_bond = 1.4960 E_angle = 2.9850 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.3613 -E_coul = 14639.8334 E_long = -19427.4581 Press = -387.6973 -Volume = 10988.5949 -SHAKE stats (type/ave/delta) on step 313000 - 3 1.00009 8.1981e-06 - 4 109.47 0.000898546 ----------------- Step 313000 ----- CPU = 857.7232 (sec) ---------------- -TotEng = -3387.2026 KinEng = 653.8439 Temp = 301.3064 -PotEng = -4041.0465 E_bond = 0.5496 E_angle = 4.6248 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.7165 -E_coul = 14596.2786 E_long = -19429.2161 Press = 245.2066 -Volume = 11011.4929 -SHAKE stats (type/ave/delta) on step 314000 - 3 1.00011 5.29715e-06 - 4 109.47 0.000483812 ----------------- Step 314000 ----- CPU = 860.6293 (sec) ---------------- -TotEng = -3380.0884 KinEng = 641.3191 Temp = 295.5347 -PotEng = -4021.4076 E_bond = 3.2620 E_angle = 1.4854 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5838 -E_coul = 14648.6953 E_long = -19427.4339 Press = -244.8333 -Volume = 10769.8499 -SHAKE stats (type/ave/delta) on step 315000 - 3 1.00015 1.33049e-05 - 4 109.47 0.00122189 ----------------- Step 315000 ----- CPU = 863.3637 (sec) ---------------- -TotEng = -3424.5057 KinEng = 629.7697 Temp = 290.2125 -PotEng = -4054.2754 E_bond = 1.7200 E_angle = 2.6383 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8181 -E_coul = 14624.2337 E_long = -19427.6855 Press = -550.9207 -Volume = 10934.8321 -SHAKE stats (type/ave/delta) on step 316000 - 3 0.99984 1.2961e-05 - 4 109.47 0.000964292 ----------------- Step 316000 ----- CPU = 866.0706 (sec) ---------------- -TotEng = -3336.1616 KinEng = 680.0933 Temp = 313.4027 -PotEng = -4016.2549 E_bond = 1.3846 E_angle = 3.1313 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.0979 -E_coul = 14663.2003 E_long = -19426.0690 Press = -232.8746 -Volume = 11093.9842 -SHAKE stats (type/ave/delta) on step 317000 - 3 0.999976 5.54899e-06 - 4 109.47 0.000508098 ----------------- Step 317000 ----- CPU = 868.8182 (sec) ---------------- -TotEng = -3364.3926 KinEng = 655.6523 Temp = 302.1398 -PotEng = -4020.0449 E_bond = 2.5199 E_angle = 3.4478 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9272 -E_coul = 14681.1756 E_long = -19426.1155 Press = -734.3454 -Volume = 10806.2314 -SHAKE stats (type/ave/delta) on step 318000 - 3 0.999902 3.57584e-06 - 4 109.47 0.000475682 ----------------- Step 318000 ----- CPU = 871.7150 (sec) ---------------- -TotEng = -3325.1201 KinEng = 675.9589 Temp = 311.4975 -PotEng = -4001.0790 E_bond = 0.5191 E_angle = 2.9143 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.3512 -E_coul = 14739.8985 E_long = -19425.7622 Press = -1504.9118 -Volume = 11060.8284 -SHAKE stats (type/ave/delta) on step 319000 - 3 1.00009 3.80378e-06 - 4 109.47 0.000380108 ----------------- Step 319000 ----- CPU = 874.6184 (sec) ---------------- -TotEng = -3385.0167 KinEng = 663.5570 Temp = 305.7824 -PotEng = -4048.5737 E_bond = 2.1249 E_angle = 3.0258 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 843.3455 -E_coul = 14526.2910 E_long = -19423.3608 Press = 1607.0233 -Volume = 10984.1728 -SHAKE stats (type/ave/delta) on step 320000 - 3 0.999868 5.36756e-06 - 4 109.47 0.000462938 ----------------- Step 320000 ----- CPU = 877.5247 (sec) ---------------- -TotEng = -3363.0607 KinEng = 656.6931 Temp = 302.6194 -PotEng = -4019.7538 E_bond = 2.8976 E_angle = 2.2353 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.0934 -E_coul = 14627.3533 E_long = -19426.3335 Press = -163.0997 -Volume = 11209.1494 -SHAKE stats (type/ave/delta) on step 321000 - 3 1.00012 1.20099e-05 - 4 109.47 0.000999931 ----------------- Step 321000 ----- CPU = 880.4415 (sec) ---------------- -TotEng = -3416.4108 KinEng = 644.9452 Temp = 297.2057 -PotEng = -4061.3560 E_bond = 1.1635 E_angle = 1.7443 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5642 -E_coul = 14651.6521 E_long = -19426.4802 Press = -820.0123 -Volume = 10766.0611 -SHAKE stats (type/ave/delta) on step 322000 - 3 0.999932 7.36918e-06 - 4 109.47 0.00069751 ----------------- Step 322000 ----- CPU = 883.1660 (sec) ---------------- -TotEng = -3334.1305 KinEng = 658.9278 Temp = 303.6492 -PotEng = -3993.0584 E_bond = 3.1073 E_angle = 3.0826 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7648 -E_coul = 14663.5878 E_long = -19425.6009 Press = 525.7638 -Volume = 10881.7578 -SHAKE stats (type/ave/delta) on step 323000 - 3 1.00006 6.34072e-06 - 4 109.47 0.000578499 ----------------- Step 323000 ----- CPU = 885.9232 (sec) ---------------- -TotEng = -3380.0864 KinEng = 637.5206 Temp = 293.7843 -PotEng = -4017.6070 E_bond = 1.4454 E_angle = 3.7781 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.4880 -E_coul = 14615.5435 E_long = -19426.8620 Press = 984.0276 -Volume = 10724.1032 -SHAKE stats (type/ave/delta) on step 324000 - 3 0.999963 8.582e-06 - 4 109.47 0.000613839 ----------------- Step 324000 ----- CPU = 888.8134 (sec) ---------------- -TotEng = -3400.5514 KinEng = 623.8468 Temp = 287.4831 -PotEng = -4024.3982 E_bond = 3.3510 E_angle = 2.6326 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.6044 -E_coul = 14682.0940 E_long = -19426.0802 Press = -1170.4954 -Volume = 10889.9420 -SHAKE stats (type/ave/delta) on step 325000 - 3 0.999798 3.78996e-06 - 4 109.47 0.000410224 ----------------- Step 325000 ----- CPU = 891.6354 (sec) ---------------- -TotEng = -3396.7645 KinEng = 660.0771 Temp = 304.1788 -PotEng = -4056.8417 E_bond = 2.3088 E_angle = 1.7213 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.6525 -E_coul = 14613.7959 E_long = -19429.3202 Press = 81.1130 -Volume = 10826.0351 -SHAKE stats (type/ave/delta) on step 326000 - 3 1.00002 7.09696e-06 - 4 109.47 0.000557359 ----------------- Step 326000 ----- CPU = 894.3605 (sec) ---------------- -TotEng = -3380.5698 KinEng = 632.2724 Temp = 291.3658 -PotEng = -4012.8422 E_bond = 3.8777 E_angle = 1.5377 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.2399 -E_coul = 14649.3042 E_long = -19427.8017 Press = 328.0200 -Volume = 10684.1768 -SHAKE stats (type/ave/delta) on step 327000 - 3 1.00011 4.81565e-06 - 4 109.47 0.000382767 ----------------- Step 327000 ----- CPU = 897.0480 (sec) ---------------- -TotEng = -3348.6672 KinEng = 630.6058 Temp = 290.5978 -PotEng = -3979.2731 E_bond = 2.2516 E_angle = 2.2630 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.6461 -E_coul = 14761.1466 E_long = -19426.5803 Press = -1088.9875 -Volume = 10906.9946 -SHAKE stats (type/ave/delta) on step 328000 - 3 0.999919 6.89377e-06 - 4 109.47 0.000779419 ----------------- Step 328000 ----- CPU = 899.8918 (sec) ---------------- -TotEng = -3353.5978 KinEng = 646.0105 Temp = 297.6966 -PotEng = -3999.6083 E_bond = 1.8582 E_angle = 1.1066 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.4541 -E_coul = 14637.1378 E_long = -19428.1651 Press = 840.8872 -Volume = 10853.8905 -SHAKE stats (type/ave/delta) on step 329000 - 3 1.00008 7.84749e-06 - 4 109.47 0.000659455 ----------------- Step 329000 ----- CPU = 902.6550 (sec) ---------------- -TotEng = -3353.4233 KinEng = 651.5483 Temp = 300.2486 -PotEng = -4004.9717 E_bond = 1.1399 E_angle = 1.0214 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.1682 -E_coul = 14728.3124 E_long = -19426.6137 Press = -486.3916 -Volume = 10581.6951 -SHAKE stats (type/ave/delta) on step 330000 - 3 0.999998 5.6086e-06 - 4 109.47 0.000574341 ----------------- Step 330000 ----- CPU = 905.3836 (sec) ---------------- -TotEng = -3375.0790 KinEng = 661.5113 Temp = 304.8398 -PotEng = -4036.5903 E_bond = 2.4549 E_angle = 2.8874 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1656 -E_coul = 14652.7503 E_long = -19425.8484 Press = -444.5147 -Volume = 10695.9128 -SHAKE stats (type/ave/delta) on step 331000 - 3 0.999871 4.54633e-06 - 4 109.47 0.000424105 ----------------- Step 331000 ----- CPU = 908.0309 (sec) ---------------- -TotEng = -3368.2438 KinEng = 680.1155 Temp = 313.4130 -PotEng = -4048.3592 E_bond = 2.1276 E_angle = 1.8692 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.4047 -E_coul = 14658.9201 E_long = -19425.6808 Press = -844.6503 -Volume = 10722.8771 -SHAKE stats (type/ave/delta) on step 332000 - 3 0.999974 8.13658e-06 - 4 109.47 0.000787481 ----------------- Step 332000 ----- CPU = 910.7543 (sec) ---------------- -TotEng = -3385.3810 KinEng = 665.4682 Temp = 306.6632 -PotEng = -4050.8492 E_bond = 2.0936 E_angle = 5.3144 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.9926 -E_coul = 14598.4792 E_long = -19426.7291 Press = -32.1709 -Volume = 10892.6297 -SHAKE stats (type/ave/delta) on step 333000 - 3 0.999907 4.36659e-06 - 4 109.47 0.000448794 ----------------- Step 333000 ----- CPU = 913.2809 (sec) ---------------- -TotEng = -3312.9119 KinEng = 644.5443 Temp = 297.0209 -PotEng = -3957.4562 E_bond = 3.0089 E_angle = 3.1962 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7836 -E_coul = 14699.8096 E_long = -19426.2545 Press = 698.0548 -Volume = 11017.5791 -SHAKE stats (type/ave/delta) on step 334000 - 3 0.999977 5.08275e-06 - 4 109.47 0.000438741 ----------------- Step 334000 ----- CPU = 915.8081 (sec) ---------------- -TotEng = -3369.6311 KinEng = 653.6800 Temp = 301.2309 -PotEng = -4023.3110 E_bond = 1.8271 E_angle = 4.1647 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1432 -E_coul = 14631.3201 E_long = -19428.7662 Press = 18.1717 -Volume = 10897.0555 -SHAKE stats (type/ave/delta) on step 335000 - 3 1.00002 1.00079e-05 - 4 109.47 0.00112342 ----------------- Step 335000 ----- CPU = 918.4305 (sec) ---------------- -TotEng = -3345.1172 KinEng = 647.8952 Temp = 298.5651 -PotEng = -3993.0125 E_bond = 1.4412 E_angle = 1.9928 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.5199 -E_coul = 14678.4828 E_long = -19425.4492 Press = -0.8804 -Volume = 10971.3984 -SHAKE stats (type/ave/delta) on step 336000 - 3 1.00001 5.12899e-06 - 4 109.47 0.000454678 ----------------- Step 336000 ----- CPU = 921.1235 (sec) ---------------- -TotEng = -3365.1948 KinEng = 651.9780 Temp = 300.4466 -PotEng = -4017.1728 E_bond = 2.6285 E_angle = 3.7717 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1615 -E_coul = 14643.1680 E_long = -19425.9025 Press = 328.2579 -Volume = 10902.0444 -SHAKE stats (type/ave/delta) on step 337000 - 3 1.00004 1.05475e-05 - 4 109.47 0.000913586 ----------------- Step 337000 ----- CPU = 923.8353 (sec) ---------------- -TotEng = -3329.8774 KinEng = 655.5464 Temp = 302.0910 -PotEng = -3985.4238 E_bond = 2.0554 E_angle = 3.2900 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.9798 -E_coul = 14752.2629 E_long = -19428.0119 Press = -1056.0472 -Volume = 10840.9300 -SHAKE stats (type/ave/delta) on step 338000 - 3 0.999952 7.60295e-06 - 4 109.47 0.000410664 ----------------- Step 338000 ----- CPU = 926.5252 (sec) ---------------- -TotEng = -3404.7316 KinEng = 627.3734 Temp = 289.1082 -PotEng = -4032.1050 E_bond = 1.8976 E_angle = 3.3498 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5395 -E_coul = 14635.3309 E_long = -19426.2229 Press = -665.9065 -Volume = 11131.1519 -SHAKE stats (type/ave/delta) on step 339000 - 3 1.00001 5.28955e-06 - 4 109.47 0.000433079 ----------------- Step 339000 ----- CPU = 929.2791 (sec) ---------------- -TotEng = -3407.4896 KinEng = 638.4884 Temp = 294.2303 -PotEng = -4045.9780 E_bond = 4.3332 E_angle = 2.1170 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.1221 -E_coul = 14599.8609 E_long = -19428.4112 Press = 295.5534 -Volume = 11093.8259 -SHAKE stats (type/ave/delta) on step 340000 - 3 0.99993 1.09282e-05 - 4 109.47 0.00123634 ----------------- Step 340000 ----- CPU = 932.0316 (sec) ---------------- -TotEng = -3465.3068 KinEng = 630.9968 Temp = 290.7779 -PotEng = -4096.3036 E_bond = 2.1687 E_angle = 1.1753 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.1948 -E_coul = 14565.2571 E_long = -19426.0996 Press = -288.4331 -Volume = 10811.1023 -SHAKE stats (type/ave/delta) on step 341000 - 3 1.00002 5.3535e-06 - 4 109.47 0.000491729 ----------------- Step 341000 ----- CPU = 934.8048 (sec) ---------------- -TotEng = -3427.4282 KinEng = 626.3917 Temp = 288.6558 -PotEng = -4053.8198 E_bond = 1.4694 E_angle = 0.9931 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.7724 -E_coul = 14676.4901 E_long = -19424.5449 Press = -1588.6916 -Volume = 10772.3635 -SHAKE stats (type/ave/delta) on step 342000 - 3 1.00007 4.86082e-06 - 4 109.47 0.000499773 ----------------- Step 342000 ----- CPU = 937.5116 (sec) ---------------- -TotEng = -3446.7885 KinEng = 584.2479 Temp = 269.2350 -PotEng = -4031.0364 E_bond = 1.5278 E_angle = 2.4472 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7846 -E_coul = 14634.3461 E_long = -19426.1423 Press = -207.1691 -Volume = 10779.9054 -SHAKE stats (type/ave/delta) on step 343000 - 3 0.999923 4.46915e-06 - 4 109.47 0.000380355 ----------------- Step 343000 ----- CPU = 940.4524 (sec) ---------------- -TotEng = -3355.5319 KinEng = 639.1250 Temp = 294.5236 -PotEng = -3994.6569 E_bond = 3.4350 E_angle = 0.9355 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.2685 -E_coul = 14700.6776 E_long = -19423.9735 Press = -472.6347 -Volume = 10964.4822 -SHAKE stats (type/ave/delta) on step 344000 - 3 0.999964 6.79339e-06 - 4 109.47 0.000729753 ----------------- Step 344000 ----- CPU = 943.3588 (sec) ---------------- -TotEng = -3363.5797 KinEng = 646.3523 Temp = 297.8541 -PotEng = -4009.9320 E_bond = 1.1827 E_angle = 2.7215 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.4493 -E_coul = 14595.8597 E_long = -19425.1452 Press = 1552.4426 -Volume = 10631.7683 -SHAKE stats (type/ave/delta) on step 345000 - 3 0.999967 9.38277e-06 - 4 109.47 0.000841963 ----------------- Step 345000 ----- CPU = 946.2807 (sec) ---------------- -TotEng = -3397.3538 KinEng = 612.8131 Temp = 282.3985 -PotEng = -4010.1669 E_bond = 2.7693 E_angle = 2.3291 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.6886 -E_coul = 14695.4019 E_long = -19426.3558 Press = -523.5935 -Volume = 10770.0157 -SHAKE stats (type/ave/delta) on step 346000 - 3 1.00008 6.06352e-06 - 4 109.47 0.000528923 ----------------- Step 346000 ----- CPU = 949.2902 (sec) ---------------- -TotEng = -3343.6335 KinEng = 656.5009 Temp = 302.5309 -PotEng = -4000.1344 E_bond = 2.1777 E_angle = 3.2250 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.7563 -E_coul = 14738.5581 E_long = -19428.8515 Press = -1200.3518 -Volume = 10897.2879 -SHAKE stats (type/ave/delta) on step 347000 - 3 0.999956 3.97353e-06 - 4 109.47 0.000498939 ----------------- Step 347000 ----- CPU = 952.0881 (sec) ---------------- -TotEng = -3315.7020 KinEng = 671.2023 Temp = 309.3056 -PotEng = -3986.9043 E_bond = 1.3619 E_angle = 4.3771 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.6415 -E_coul = 14685.0711 E_long = -19424.3560 Press = 227.9248 -Volume = 10949.1352 -SHAKE stats (type/ave/delta) on step 348000 - 3 1.00016 6.31479e-06 - 4 109.47 0.000430793 ----------------- Step 348000 ----- CPU = 954.7440 (sec) ---------------- -TotEng = -3357.7476 KinEng = 658.6440 Temp = 303.5184 -PotEng = -4016.3916 E_bond = 3.3643 E_angle = 2.8220 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5016 -E_coul = 14661.0088 E_long = -19426.0883 Press = -804.8654 -Volume = 11160.8839 -SHAKE stats (type/ave/delta) on step 349000 - 3 0.999927 6.80583e-06 - 4 109.47 0.000947228 ----------------- Step 349000 ----- CPU = 957.4692 (sec) ---------------- -TotEng = -3318.2753 KinEng = 691.1726 Temp = 318.5084 -PotEng = -4009.4479 E_bond = 0.4705 E_angle = 1.8472 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.0779 -E_coul = 14641.5173 E_long = -19425.3608 Press = 1077.0772 -Volume = 10497.3977 -SHAKE stats (type/ave/delta) on step 350000 - 3 1.00015 1.09925e-05 - 4 109.47 0.000880203 ----------------- Step 350000 ----- CPU = 960.3227 (sec) ---------------- -TotEng = -3355.9402 KinEng = 633.3244 Temp = 291.8506 -PotEng = -3989.2646 E_bond = 2.1862 E_angle = 1.6978 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1906 -E_coul = 14678.7775 E_long = -19425.1168 Press = -111.6754 -Volume = 11160.7991 -SHAKE stats (type/ave/delta) on step 351000 - 3 1.00006 7.5569e-06 - 4 109.47 0.000578359 ----------------- Step 351000 ----- CPU = 963.0714 (sec) ---------------- -TotEng = -3344.9547 KinEng = 657.4851 Temp = 302.9844 -PotEng = -4002.4398 E_bond = 2.4127 E_angle = 0.9813 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.3822 -E_coul = 14680.7893 E_long = -19425.0053 Press = 25.1025 -Volume = 10855.9200 -SHAKE stats (type/ave/delta) on step 352000 - 3 1.00004 9.63628e-06 - 4 109.47 0.000958977 ----------------- Step 352000 ----- CPU = 965.8271 (sec) ---------------- -TotEng = -3370.3772 KinEng = 652.2389 Temp = 300.5668 -PotEng = -4022.6161 E_bond = 2.1113 E_angle = 1.3341 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.9433 -E_coul = 14675.4666 E_long = -19424.4713 Press = -637.2892 -Volume = 10805.9635 -SHAKE stats (type/ave/delta) on step 353000 - 3 1.00007 6.18241e-06 - 4 109.47 0.000514083 ----------------- Step 353000 ----- CPU = 968.7287 (sec) ---------------- -TotEng = -3389.7531 KinEng = 649.6941 Temp = 299.3941 -PotEng = -4039.4472 E_bond = 2.3242 E_angle = 1.8255 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0473 -E_coul = 14647.2966 E_long = -19425.9408 Press = -451.2404 -Volume = 10731.3807 -SHAKE stats (type/ave/delta) on step 354000 - 3 0.999936 4.60732e-06 - 4 109.47 0.000392116 ----------------- Step 354000 ----- CPU = 971.8510 (sec) ---------------- -TotEng = -3384.3631 KinEng = 630.6328 Temp = 290.6102 -PotEng = -4014.9959 E_bond = 0.9617 E_angle = 1.4177 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4219 -E_coul = 14635.8919 E_long = -19424.6891 Press = 232.5829 -Volume = 10872.6814 -SHAKE stats (type/ave/delta) on step 355000 - 3 0.999887 7.40565e-06 - 4 109.47 0.000829852 ----------------- Step 355000 ----- CPU = 974.8144 (sec) ---------------- -TotEng = -3420.3779 KinEng = 642.2648 Temp = 295.9705 -PotEng = -4062.6426 E_bond = 1.2550 E_angle = 1.3423 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3037 -E_coul = 14610.1691 E_long = -19425.7127 Press = -423.1752 -Volume = 10850.3556 -SHAKE stats (type/ave/delta) on step 356000 - 3 0.999959 5.19465e-06 - 4 109.47 0.000391242 ----------------- Step 356000 ----- CPU = 977.6385 (sec) ---------------- -TotEng = -3369.4260 KinEng = 671.3738 Temp = 309.3846 -PotEng = -4040.7998 E_bond = 2.0808 E_angle = 1.1008 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.2076 -E_coul = 14628.5735 E_long = -19423.7626 Press = -116.0612 -Volume = 10792.2451 -SHAKE stats (type/ave/delta) on step 357000 - 3 0.999975 1.13089e-05 - 4 109.47 0.00103465 ----------------- Step 357000 ----- CPU = 980.4823 (sec) ---------------- -TotEng = -3317.3317 KinEng = 668.2509 Temp = 307.9455 -PotEng = -3985.5825 E_bond = 0.9968 E_angle = 2.1033 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.4371 -E_coul = 14713.8006 E_long = -19425.9203 Press = -15.0835 -Volume = 10794.8129 -SHAKE stats (type/ave/delta) on step 358000 - 3 1.00018 1.18302e-05 - 4 109.47 0.000817996 ----------------- Step 358000 ----- CPU = 983.2011 (sec) ---------------- -TotEng = -3384.1745 KinEng = 638.0096 Temp = 294.0096 -PotEng = -4022.1841 E_bond = 2.2415 E_angle = 1.6803 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.6953 -E_coul = 14674.1924 E_long = -19427.9937 Press = -360.3002 -Volume = 10876.2444 -SHAKE stats (type/ave/delta) on step 359000 - 3 0.999927 1.2036e-05 - 4 109.47 0.00109053 ----------------- Step 359000 ----- CPU = 985.8925 (sec) ---------------- -TotEng = -3348.9039 KinEng = 635.4777 Temp = 292.8429 -PotEng = -3984.3817 E_bond = 2.0822 E_angle = 1.7210 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3375 -E_coul = 14716.2535 E_long = -19426.7759 Press = -572.8614 -Volume = 11094.7328 -SHAKE stats (type/ave/delta) on step 360000 - 3 0.99995 3.36926e-06 - 4 109.47 0.000376886 ----------------- Step 360000 ----- CPU = 988.6434 (sec) ---------------- -TotEng = -3374.5419 KinEng = 640.6036 Temp = 295.2050 -PotEng = -4015.1456 E_bond = 1.3451 E_angle = 1.0648 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7290 -E_coul = 14653.6756 E_long = -19426.9600 Press = 128.4610 -Volume = 10883.6478 -SHAKE stats (type/ave/delta) on step 361000 - 3 0.999907 4.2431e-06 - 4 109.47 0.000387356 ----------------- Step 361000 ----- CPU = 991.3408 (sec) ---------------- -TotEng = -3402.8098 KinEng = 620.7563 Temp = 286.0589 -PotEng = -4023.5660 E_bond = 1.0592 E_angle = 1.1654 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.5106 -E_coul = 14615.1900 E_long = -19425.4913 Press = 336.6880 -Volume = 11033.5547 -SHAKE stats (type/ave/delta) on step 362000 - 3 0.999986 1.48163e-05 - 4 109.47 0.0014896 ----------------- Step 362000 ----- CPU = 993.9905 (sec) ---------------- -TotEng = -3368.1883 KinEng = 666.6351 Temp = 307.2009 -PotEng = -4034.8234 E_bond = 2.3007 E_angle = 1.0393 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.3360 -E_coul = 14617.3588 E_long = -19423.8582 Press = 120.5396 -Volume = 11127.3642 -SHAKE stats (type/ave/delta) on step 363000 - 3 0.999942 5.60338e-06 - 4 109.47 0.000574612 ----------------- Step 363000 ----- CPU = 996.6740 (sec) ---------------- -TotEng = -3437.1140 KinEng = 621.3195 Temp = 286.3184 -PotEng = -4058.4335 E_bond = 1.5282 E_angle = 1.4043 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.4428 -E_coul = 14579.1662 E_long = -19427.9751 Press = 347.3560 -Volume = 10686.6383 -SHAKE stats (type/ave/delta) on step 364000 - 3 0.999874 4.71383e-06 - 4 109.47 0.000541957 ----------------- Step 364000 ----- CPU = 999.5851 (sec) ---------------- -TotEng = -3361.1552 KinEng = 639.0913 Temp = 294.5081 -PotEng = -4000.2464 E_bond = 1.2420 E_angle = 1.7805 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 839.3355 -E_coul = 14585.3733 E_long = -19427.9777 Press = 2594.8275 -Volume = 10568.0486 -SHAKE stats (type/ave/delta) on step 365000 - 3 0.999957 5.31289e-06 - 4 109.47 0.00046115 ----------------- Step 365000 ----- CPU = 1002.4031 (sec) ---------------- -TotEng = -3309.7978 KinEng = 693.3489 Temp = 319.5112 -PotEng = -4003.1467 E_bond = 1.0273 E_angle = 1.2090 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.7879 -E_coul = 14716.1329 E_long = -19427.3038 Press = -665.9786 -Volume = 10812.0866 -SHAKE stats (type/ave/delta) on step 366000 - 3 0.999956 1.3881e-05 - 4 109.47 0.00078932 ----------------- Step 366000 ----- CPU = 1005.0740 (sec) ---------------- -TotEng = -3350.2711 KinEng = 634.9585 Temp = 292.6036 -PotEng = -3985.2296 E_bond = 1.2498 E_angle = 1.6557 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.1895 -E_coul = 14739.1368 E_long = -19425.4613 Press = -883.1577 -Volume = 10937.0406 -SHAKE stats (type/ave/delta) on step 367000 - 3 1.00004 9.37201e-06 - 4 109.47 0.000687279 ----------------- Step 367000 ----- CPU = 1007.7823 (sec) ---------------- -TotEng = -3343.4361 KinEng = 653.8765 Temp = 301.3214 -PotEng = -3997.3125 E_bond = 1.5715 E_angle = 1.6985 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.5315 -E_coul = 14695.7540 E_long = -19428.8679 Press = 394.4486 -Volume = 10582.0253 -SHAKE stats (type/ave/delta) on step 368000 - 3 0.999899 9.83612e-06 - 4 109.47 0.000828719 ----------------- Step 368000 ----- CPU = 1010.5426 (sec) ---------------- -TotEng = -3423.6135 KinEng = 648.0931 Temp = 298.6563 -PotEng = -4071.7066 E_bond = 1.7784 E_angle = 1.0615 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6925 -E_coul = 14574.1745 E_long = -19426.4135 Press = 342.2471 -Volume = 10579.2433 -SHAKE stats (type/ave/delta) on step 369000 - 3 1.00004 4.83706e-06 - 4 109.47 0.000482301 ----------------- Step 369000 ----- CPU = 1013.2050 (sec) ---------------- -TotEng = -3340.8022 KinEng = 652.8330 Temp = 300.8406 -PotEng = -3993.6352 E_bond = 2.5670 E_angle = 1.9190 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.2401 -E_coul = 14753.4989 E_long = -19425.8602 Press = -1492.1514 -Volume = 11021.4108 -SHAKE stats (type/ave/delta) on step 370000 - 3 1.0001 7.9108e-06 - 4 109.47 0.000862086 ----------------- Step 370000 ----- CPU = 1016.0366 (sec) ---------------- -TotEng = -3385.9422 KinEng = 640.0225 Temp = 294.9372 -PotEng = -4025.9647 E_bond = 1.8132 E_angle = 1.6846 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.7052 -E_coul = 14621.2078 E_long = -19428.3756 Press = 491.8110 -Volume = 10871.5233 -SHAKE stats (type/ave/delta) on step 371000 - 3 1.00007 6.4175e-06 - 4 109.47 0.000705718 ----------------- Step 371000 ----- CPU = 1018.7315 (sec) ---------------- -TotEng = -3366.2978 KinEng = 652.3080 Temp = 300.5986 -PotEng = -4018.6058 E_bond = 2.0434 E_angle = 1.6865 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.6408 -E_coul = 14582.9704 E_long = -19426.9468 Press = 1436.9363 -Volume = 10803.2300 -SHAKE stats (type/ave/delta) on step 372000 - 3 0.999973 5.23571e-06 - 4 109.47 0.000349208 ----------------- Step 372000 ----- CPU = 1021.3062 (sec) ---------------- -TotEng = -3382.8700 KinEng = 638.3420 Temp = 294.1628 -PotEng = -4021.2120 E_bond = 0.5804 E_angle = 2.6318 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.0825 -E_coul = 14630.8687 E_long = -19424.3755 Press = 468.8486 -Volume = 10735.6910 -SHAKE stats (type/ave/delta) on step 373000 - 3 0.999953 3.7237e-06 - 4 109.47 0.000354921 ----------------- Step 373000 ----- CPU = 1023.8533 (sec) ---------------- -TotEng = -3352.7760 KinEng = 672.5773 Temp = 309.9392 -PotEng = -4025.3533 E_bond = 1.9122 E_angle = 1.8323 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.9675 -E_coul = 14643.4886 E_long = -19426.5539 Press = 175.6769 -Volume = 10895.5737 -SHAKE stats (type/ave/delta) on step 374000 - 3 0.999965 6.42626e-06 - 4 109.47 0.000521615 ----------------- Step 374000 ----- CPU = 1026.4980 (sec) ---------------- -TotEng = -3410.9894 KinEng = 662.2993 Temp = 305.2029 -PotEng = -4073.2888 E_bond = 2.1075 E_angle = 1.3618 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.1463 -E_coul = 14558.9899 E_long = -19427.8942 Press = 949.6457 -Volume = 10509.0448 -SHAKE stats (type/ave/delta) on step 375000 - 3 1.00006 8.75347e-06 - 4 109.47 0.00070132 ----------------- Step 375000 ----- CPU = 1029.2254 (sec) ---------------- -TotEng = -3347.6577 KinEng = 678.1542 Temp = 312.5092 -PotEng = -4025.8119 E_bond = 2.4399 E_angle = 2.0577 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.0984 -E_coul = 14616.4339 E_long = -19427.8418 Press = 436.3479 -Volume = 10765.0059 -SHAKE stats (type/ave/delta) on step 376000 - 3 0.999998 8.65825e-06 - 4 109.47 0.000768737 ----------------- Step 376000 ----- CPU = 1032.2664 (sec) ---------------- -TotEng = -3425.4025 KinEng = 637.5838 Temp = 293.8134 -PotEng = -4062.9863 E_bond = 1.7790 E_angle = 2.1008 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.4535 -E_coul = 14553.6074 E_long = -19425.9270 Press = 458.8400 -Volume = 11034.8925 -SHAKE stats (type/ave/delta) on step 377000 - 3 0.99999 1.11108e-05 - 4 109.47 0.000844317 ----------------- Step 377000 ----- CPU = 1035.4378 (sec) ---------------- -TotEng = -3405.5247 KinEng = 638.0574 Temp = 294.0316 -PotEng = -4043.5821 E_bond = 1.8431 E_angle = 2.3991 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5240 -E_coul = 14680.3487 E_long = -19429.6971 Press = -1537.3709 -Volume = 11068.4071 -SHAKE stats (type/ave/delta) on step 378000 - 3 0.999966 5.28521e-06 - 4 109.47 0.000378527 ----------------- Step 378000 ----- CPU = 1038.4045 (sec) ---------------- -TotEng = -3394.2261 KinEng = 648.5119 Temp = 298.8493 -PotEng = -4042.7380 E_bond = 0.3274 E_angle = 2.6915 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 817.3830 -E_coul = 14560.4083 E_long = -19423.5482 Press = 1365.5790 -Volume = 10747.7884 -SHAKE stats (type/ave/delta) on step 379000 - 3 0.999939 4.72519e-06 - 4 109.47 0.000448313 ----------------- Step 379000 ----- CPU = 1041.4675 (sec) ---------------- -TotEng = -3367.4380 KinEng = 677.4568 Temp = 312.1878 -PotEng = -4044.8948 E_bond = 3.4326 E_angle = 3.5253 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.2503 -E_coul = 14590.9969 E_long = -19427.1000 Press = 90.1357 -Volume = 11040.1985 -SHAKE stats (type/ave/delta) on step 380000 - 3 0.999964 1.30643e-05 - 4 109.47 0.00135097 ----------------- Step 380000 ----- CPU = 1044.4183 (sec) ---------------- -TotEng = -3389.1163 KinEng = 634.5546 Temp = 292.4175 -PotEng = -4023.6709 E_bond = 2.0368 E_angle = 3.0102 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8357 -E_coul = 14649.9973 E_long = -19427.5509 Press = 70.0435 -Volume = 10736.7989 -SHAKE stats (type/ave/delta) on step 381000 - 3 1.00003 5.06915e-06 - 4 109.47 0.000458842 ----------------- Step 381000 ----- CPU = 1047.3343 (sec) ---------------- -TotEng = -3366.3957 KinEng = 678.2119 Temp = 312.5358 -PotEng = -4044.6076 E_bond = 2.7152 E_angle = 2.4582 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.5701 -E_coul = 14597.7688 E_long = -19423.1198 Press = 41.5081 -Volume = 10841.1280 -SHAKE stats (type/ave/delta) on step 382000 - 3 1.00004 3.65738e-06 - 4 109.47 0.000387635 ----------------- Step 382000 ----- CPU = 1050.2095 (sec) ---------------- -TotEng = -3387.2479 KinEng = 687.5237 Temp = 316.8269 -PotEng = -4074.7716 E_bond = 2.5210 E_angle = 1.1607 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 831.4019 -E_coul = 14519.3178 E_long = -19429.1729 Press = 1528.2627 -Volume = 10705.2665 -SHAKE stats (type/ave/delta) on step 383000 - 3 1.00001 6.59058e-06 - 4 109.47 0.000616247 ----------------- Step 383000 ----- CPU = 1052.9916 (sec) ---------------- -TotEng = -3333.6452 KinEng = 651.8304 Temp = 300.3786 -PotEng = -3985.4757 E_bond = 3.7738 E_angle = 1.6637 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.3340 -E_coul = 14713.1051 E_long = -19425.3522 Press = -634.8926 -Volume = 11151.7337 -SHAKE stats (type/ave/delta) on step 384000 - 3 0.999955 5.51137e-06 - 4 109.47 0.000462069 ----------------- Step 384000 ----- CPU = 1055.9361 (sec) ---------------- -TotEng = -3344.2607 KinEng = 666.4075 Temp = 307.0960 -PotEng = -4010.6681 E_bond = 2.1051 E_angle = 2.5780 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.6088 -E_coul = 14628.8847 E_long = -19426.8447 Press = 544.4750 -Volume = 10816.8238 -SHAKE stats (type/ave/delta) on step 385000 - 3 0.999961 1.40823e-05 - 4 109.47 0.00205023 ----------------- Step 385000 ----- CPU = 1058.7779 (sec) ---------------- -TotEng = -3362.5475 KinEng = 616.0210 Temp = 283.8768 -PotEng = -3978.5685 E_bond = 2.5686 E_angle = 2.1361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.5613 -E_coul = 14676.9090 E_long = -19428.7436 Press = 771.6954 -Volume = 10849.9417 -SHAKE stats (type/ave/delta) on step 386000 - 3 1.00002 4.85799e-06 - 4 109.47 0.000400797 ----------------- Step 386000 ----- CPU = 1061.6157 (sec) ---------------- -TotEng = -3386.9049 KinEng = 617.9972 Temp = 284.7874 -PotEng = -4004.9021 E_bond = 1.7357 E_angle = 1.5261 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.3101 -E_coul = 14685.2712 E_long = -19426.7452 Press = -327.7803 -Volume = 10734.8624 -SHAKE stats (type/ave/delta) on step 387000 - 3 0.999877 4.24985e-06 - 4 109.47 0.00035037 ----------------- Step 387000 ----- CPU = 1064.4792 (sec) ---------------- -TotEng = -3402.6030 KinEng = 618.3072 Temp = 284.9303 -PotEng = -4020.9101 E_bond = 2.0182 E_angle = 2.8740 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.0757 -E_coul = 14667.4460 E_long = -19425.3241 Press = -744.7448 -Volume = 10890.0521 -SHAKE stats (type/ave/delta) on step 388000 - 3 1.00018 5.01421e-06 - 4 109.47 0.000405954 ----------------- Step 388000 ----- CPU = 1067.3261 (sec) ---------------- -TotEng = -3383.4340 KinEng = 661.2656 Temp = 304.7265 -PotEng = -4044.6996 E_bond = 1.9468 E_angle = 1.3774 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.4941 -E_coul = 14638.6663 E_long = -19426.1843 Press = -381.6593 -Volume = 10724.6407 -SHAKE stats (type/ave/delta) on step 389000 - 3 1.00001 7.54855e-06 - 4 109.47 0.000553206 ----------------- Step 389000 ----- CPU = 1070.2151 (sec) ---------------- -TotEng = -3332.9147 KinEng = 652.6714 Temp = 300.7661 -PotEng = -3985.5861 E_bond = 1.9941 E_angle = 1.4710 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.5492 -E_coul = 14743.6397 E_long = -19426.2402 Press = -813.7741 -Volume = 10840.9242 -SHAKE stats (type/ave/delta) on step 390000 - 3 1.00013 3.37653e-06 - 4 109.47 0.000374206 ----------------- Step 390000 ----- CPU = 1072.9715 (sec) ---------------- -TotEng = -3372.9060 KinEng = 681.2345 Temp = 313.9286 -PotEng = -4054.1405 E_bond = 2.6356 E_angle = 3.2664 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.4115 -E_coul = 14586.0441 E_long = -19426.4980 Press = 294.5580 -Volume = 10993.0344 -SHAKE stats (type/ave/delta) on step 391000 - 3 1.00001 1.1805e-05 - 4 109.47 0.0011139 ----------------- Step 391000 ----- CPU = 1075.7279 (sec) ---------------- -TotEng = -3422.2424 KinEng = 661.0994 Temp = 304.6499 -PotEng = -4083.3417 E_bond = 1.8191 E_angle = 3.5147 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.6338 -E_coul = 14622.8891 E_long = -19427.1984 Press = -1310.3372 -Volume = 10842.2095 -SHAKE stats (type/ave/delta) on step 392000 - 3 0.999982 3.56244e-06 - 4 109.47 0.000378257 ----------------- Step 392000 ----- CPU = 1078.4655 (sec) ---------------- -TotEng = -3292.5023 KinEng = 657.3993 Temp = 302.9448 -PotEng = -3949.9016 E_bond = 2.3573 E_angle = 1.8380 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.5157 -E_coul = 14738.8380 E_long = -19425.4506 Press = 129.4521 -Volume = 10819.0023 -SHAKE stats (type/ave/delta) on step 393000 - 3 1.00017 4.50419e-06 - 4 109.47 0.000357961 ----------------- Step 393000 ----- CPU = 1081.3753 (sec) ---------------- -TotEng = -3367.1888 KinEng = 641.8355 Temp = 295.7727 -PotEng = -4009.0243 E_bond = 2.4928 E_angle = 1.5620 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.7040 -E_coul = 14680.8337 E_long = -19425.6169 Press = -589.7719 -Volume = 10953.0949 -SHAKE stats (type/ave/delta) on step 394000 - 3 0.999958 4.63952e-06 - 4 109.47 0.000418882 ----------------- Step 394000 ----- CPU = 1084.1303 (sec) ---------------- -TotEng = -3408.4506 KinEng = 659.0288 Temp = 303.6958 -PotEng = -4067.4794 E_bond = 0.5692 E_angle = 2.1277 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.9190 -E_coul = 14572.8715 E_long = -19427.9668 Press = -305.7753 -Volume = 11200.3677 -SHAKE stats (type/ave/delta) on step 395000 - 3 0.999932 1.203e-05 - 4 109.47 0.000882764 ----------------- Step 395000 ----- CPU = 1086.7501 (sec) ---------------- -TotEng = -3376.0848 KinEng = 646.0235 Temp = 297.7026 -PotEng = -4022.1083 E_bond = 1.8325 E_angle = 4.4477 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 828.9789 -E_coul = 14567.8873 E_long = -19425.2547 Press = 1124.1461 -Volume = 11010.8350 -SHAKE stats (type/ave/delta) on step 396000 - 3 1.00006 7.1423e-06 - 4 109.47 0.000778171 ----------------- Step 396000 ----- CPU = 1089.5062 (sec) ---------------- -TotEng = -3293.7742 KinEng = 673.8621 Temp = 310.5313 -PotEng = -3967.6363 E_bond = 2.6694 E_angle = 2.0128 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.3929 -E_coul = 14729.6781 E_long = -19423.3894 Press = -97.5572 -Volume = 11032.4777 -SHAKE stats (type/ave/delta) on step 397000 - 3 0.999967 3.76661e-06 - 4 109.47 0.000375315 ----------------- Step 397000 ----- CPU = 1092.3552 (sec) ---------------- -TotEng = -3367.3798 KinEng = 636.8403 Temp = 293.4708 -PotEng = -4004.2201 E_bond = 2.2951 E_angle = 3.3705 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.4695 -E_coul = 14693.1000 E_long = -19426.4551 Press = -401.8800 -Volume = 10762.8764 -SHAKE stats (type/ave/delta) on step 398000 - 3 0.999923 6.37188e-06 - 4 109.47 0.000496924 ----------------- Step 398000 ----- CPU = 1095.2384 (sec) ---------------- -TotEng = -3453.5692 KinEng = 620.8768 Temp = 286.1144 -PotEng = -4074.4460 E_bond = 2.0891 E_angle = 3.3469 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.6552 -E_coul = 14578.2350 E_long = -19426.7721 Press = -268.1344 -Volume = 10918.0819 -SHAKE stats (type/ave/delta) on step 399000 - 3 1.00008 1.01306e-05 - 4 109.47 0.000871496 ----------------- Step 399000 ----- CPU = 1097.9283 (sec) ---------------- -TotEng = -3375.2304 KinEng = 656.9627 Temp = 302.7437 -PotEng = -4032.1932 E_bond = 1.9678 E_angle = 2.4628 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3551 -E_coul = 14619.0313 E_long = -19426.0101 Press = 120.6803 -Volume = 10946.4087 -SHAKE stats (type/ave/delta) on step 400000 - 3 1.00004 1.09352e-05 - 4 109.47 0.00092535 ----------------- Step 400000 ----- CPU = 1100.9502 (sec) ---------------- -TotEng = -3349.6381 KinEng = 689.6400 Temp = 317.8021 -PotEng = -4039.2781 E_bond = 3.0306 E_angle = 2.9615 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.9879 -E_coul = 14637.5133 E_long = -19427.7713 Press = -369.3134 -Volume = 11050.4134 -SHAKE stats (type/ave/delta) on step 401000 - 3 1.00008 3.42241e-06 - 4 109.47 0.000379263 ----------------- Step 401000 ----- CPU = 1103.9793 (sec) ---------------- -TotEng = -3343.7750 KinEng = 699.2999 Temp = 322.2536 -PotEng = -4043.0748 E_bond = 1.4865 E_angle = 2.2318 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.5024 -E_coul = 14607.6492 E_long = -19425.9447 Press = 235.3921 -Volume = 10938.6778 -SHAKE stats (type/ave/delta) on step 402000 - 3 0.999912 6.50699e-06 - 4 109.47 0.000681172 ----------------- Step 402000 ----- CPU = 1106.9983 (sec) ---------------- -TotEng = -3350.8337 KinEng = 644.9895 Temp = 297.2261 -PotEng = -3995.8232 E_bond = 2.0836 E_angle = 4.0515 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.3509 -E_coul = 14648.2988 E_long = -19428.6080 Press = 374.8415 -Volume = 11008.8510 -SHAKE stats (type/ave/delta) on step 403000 - 3 0.999981 8.19197e-06 - 4 109.47 0.000786065 ----------------- Step 403000 ----- CPU = 1109.9616 (sec) ---------------- -TotEng = -3322.4326 KinEng = 654.7230 Temp = 301.7115 -PotEng = -3977.1556 E_bond = 1.5238 E_angle = 1.4380 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.0563 -E_coul = 14671.2696 E_long = -19421.4433 Press = 862.9372 -Volume = 10868.1868 -SHAKE stats (type/ave/delta) on step 404000 - 3 0.999924 3.83106e-06 - 4 109.47 0.000392136 ----------------- Step 404000 ----- CPU = 1112.7564 (sec) ---------------- -TotEng = -3348.6512 KinEng = 633.2002 Temp = 291.7934 -PotEng = -3981.8514 E_bond = 3.3457 E_angle = 3.8237 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2346 -E_coul = 14674.9712 E_long = -19429.2267 Press = 551.4720 -Volume = 10854.6410 -SHAKE stats (type/ave/delta) on step 405000 - 3 1.00009 3.8719e-06 - 4 109.47 0.00036327 ----------------- Step 405000 ----- CPU = 1115.6663 (sec) ---------------- -TotEng = -3428.6372 KinEng = 658.5549 Temp = 303.4774 -PotEng = -4087.1921 E_bond = 2.0136 E_angle = 1.3321 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2354 -E_coul = 14564.7310 E_long = -19429.5042 Press = 218.2646 -Volume = 10704.3313 -SHAKE stats (type/ave/delta) on step 406000 - 3 1.00002 8.26541e-06 - 4 109.47 0.000891009 ----------------- Step 406000 ----- CPU = 1118.3937 (sec) ---------------- -TotEng = -3344.3257 KinEng = 658.1247 Temp = 303.2791 -PotEng = -4002.4504 E_bond = 2.4392 E_angle = 4.0647 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.8992 -E_coul = 14747.4327 E_long = -19426.2861 Press = -1489.9867 -Volume = 10988.9306 -SHAKE stats (type/ave/delta) on step 407000 - 3 1.00011 8.52941e-06 - 4 109.47 0.00055335 ----------------- Step 407000 ----- CPU = 1121.0728 (sec) ---------------- -TotEng = -3396.5700 KinEng = 643.8241 Temp = 296.6891 -PotEng = -4040.3941 E_bond = 3.4429 E_angle = 4.1999 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.0476 -E_coul = 14613.5802 E_long = -19427.6647 Press = 148.6579 -Volume = 10952.9306 -SHAKE stats (type/ave/delta) on step 408000 - 3 1.00008 3.6182e-06 - 4 109.47 0.000525972 ----------------- Step 408000 ----- CPU = 1123.7344 (sec) ---------------- -TotEng = -3316.7864 KinEng = 640.7044 Temp = 295.2514 -PotEng = -3957.4908 E_bond = 2.4000 E_angle = 5.1736 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8000 -E_coul = 14724.6359 E_long = -19425.5003 Press = 159.8041 -Volume = 10982.5200 -SHAKE stats (type/ave/delta) on step 409000 - 3 0.999898 6.81336e-06 - 4 109.47 0.000625883 ----------------- Step 409000 ----- CPU = 1126.6573 (sec) ---------------- -TotEng = -3370.4414 KinEng = 659.3758 Temp = 303.8556 -PotEng = -4029.8172 E_bond = 0.9602 E_angle = 2.2960 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8310 -E_coul = 14643.1401 E_long = -19427.0445 Press = -173.9817 -Volume = 10855.0572 -SHAKE stats (type/ave/delta) on step 410000 - 3 1.00004 1.08361e-05 - 4 109.47 0.00100023 ----------------- Step 410000 ----- CPU = 1129.4017 (sec) ---------------- -TotEng = -3396.7742 KinEng = 637.1589 Temp = 293.6176 -PotEng = -4033.9331 E_bond = 3.3650 E_angle = 2.5187 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.7050 -E_coul = 14621.2732 E_long = -19424.7950 Press = -157.6064 -Volume = 10931.8441 -SHAKE stats (type/ave/delta) on step 411000 - 3 1.00002 4.49458e-06 - 4 109.47 0.000574718 ----------------- Step 411000 ----- CPU = 1132.0678 (sec) ---------------- -TotEng = -3410.8765 KinEng = 651.2794 Temp = 300.1247 -PotEng = -4062.1560 E_bond = 4.7419 E_angle = 2.2658 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2976 -E_coul = 14585.2441 E_long = -19420.7054 Press = 66.6499 -Volume = 10749.9010 -SHAKE stats (type/ave/delta) on step 412000 - 3 1.00016 1.15392e-05 - 4 109.47 0.00117203 ----------------- Step 412000 ----- CPU = 1134.6362 (sec) ---------------- -TotEng = -3406.1187 KinEng = 628.2743 Temp = 289.5234 -PotEng = -4034.3930 E_bond = 1.4203 E_angle = 4.2064 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.2168 -E_coul = 14616.6145 E_long = -19426.8511 Press = -379.8649 -Volume = 11110.4548 -SHAKE stats (type/ave/delta) on step 413000 - 3 0.999982 6.97546e-06 - 4 109.47 0.000579132 ----------------- Step 413000 ----- CPU = 1137.2052 (sec) ---------------- -TotEng = -3339.9394 KinEng = 671.7060 Temp = 309.5377 -PotEng = -4011.6454 E_bond = 1.5940 E_angle = 5.0973 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.1502 -E_coul = 14609.7780 E_long = -19422.2649 Press = 101.1116 -Volume = 11240.2735 -SHAKE stats (type/ave/delta) on step 414000 - 3 1.00005 7.13798e-06 - 4 109.47 0.000533517 ----------------- Step 414000 ----- CPU = 1139.9369 (sec) ---------------- -TotEng = -3416.5079 KinEng = 647.3905 Temp = 298.3326 -PotEng = -4063.8984 E_bond = 2.7959 E_angle = 3.9286 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.1842 -E_coul = 14600.2569 E_long = -19426.0640 Press = -208.9998 -Volume = 10708.7448 -SHAKE stats (type/ave/delta) on step 415000 - 3 0.99996 3.87748e-06 - 4 109.47 0.000368664 ----------------- Step 415000 ----- CPU = 1142.8646 (sec) ---------------- -TotEng = -3340.6533 KinEng = 659.6619 Temp = 303.9875 -PotEng = -4000.3152 E_bond = 1.8546 E_angle = 4.7029 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.3937 -E_coul = 14672.9507 E_long = -19428.2172 Press = 617.0613 -Volume = 10636.2785 -SHAKE stats (type/ave/delta) on step 416000 - 3 1.00005 4.00301e-06 - 4 109.47 0.000374207 ----------------- Step 416000 ----- CPU = 1145.8943 (sec) ---------------- -TotEng = -3374.2795 KinEng = 652.3137 Temp = 300.6013 -PotEng = -4026.5932 E_bond = 1.1129 E_angle = 5.4995 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.0088 -E_coul = 14573.6990 E_long = -19427.9135 Press = 1298.8224 -Volume = 10818.3767 -SHAKE stats (type/ave/delta) on step 417000 - 3 1.00016 4.49757e-06 - 4 109.47 0.000411674 ----------------- Step 417000 ----- CPU = 1148.8010 (sec) ---------------- -TotEng = -3342.9520 KinEng = 670.5122 Temp = 308.9876 -PotEng = -4013.4642 E_bond = 1.4428 E_angle = 3.5414 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.1633 -E_coul = 14623.7306 E_long = -19426.3423 Press = 653.5681 -Volume = 10857.5783 -SHAKE stats (type/ave/delta) on step 418000 - 3 1.00013 9.49803e-06 - 4 109.47 0.000744799 ----------------- Step 418000 ----- CPU = 1151.7066 (sec) ---------------- -TotEng = -3431.3397 KinEng = 617.4501 Temp = 284.5353 -PotEng = -4048.7898 E_bond = 1.3411 E_angle = 5.4925 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.4965 -E_coul = 14609.4904 E_long = -19427.6103 Press = 19.2810 -Volume = 10868.6024 -SHAKE stats (type/ave/delta) on step 419000 - 3 1.00001 9.08669e-06 - 4 109.47 0.000746642 ----------------- Step 419000 ----- CPU = 1154.6335 (sec) ---------------- -TotEng = -3425.9111 KinEng = 646.7594 Temp = 298.0417 -PotEng = -4072.6705 E_bond = 3.5924 E_angle = 4.4959 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.2709 -E_coul = 14578.0660 E_long = -19427.0957 Press = -442.0660 -Volume = 10926.0072 -SHAKE stats (type/ave/delta) on step 420000 - 3 0.999951 3.76947e-06 - 4 109.47 0.000404234 ----------------- Step 420000 ----- CPU = 1157.4688 (sec) ---------------- -TotEng = -3371.3210 KinEng = 620.8381 Temp = 286.0966 -PotEng = -3992.1591 E_bond = 1.5900 E_angle = 6.1944 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.5937 -E_coul = 14666.5423 E_long = -19425.0795 Press = 426.2987 -Volume = 10668.4878 -SHAKE stats (type/ave/delta) on step 421000 - 3 0.999962 1.00848e-05 - 4 109.47 0.000830493 ----------------- Step 421000 ----- CPU = 1160.1769 (sec) ---------------- -TotEng = -3403.1488 KinEng = 655.7663 Temp = 302.1923 -PotEng = -4058.9151 E_bond = 2.7415 E_angle = 3.1939 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.0427 -E_coul = 14586.0600 E_long = -19425.9532 Press = 754.5985 -Volume = 10567.2395 -SHAKE stats (type/ave/delta) on step 422000 - 3 0.999989 1.36509e-05 - 4 109.47 0.00152704 ----------------- Step 422000 ----- CPU = 1162.8889 (sec) ---------------- -TotEng = -3393.5817 KinEng = 638.6349 Temp = 294.2978 -PotEng = -4032.2166 E_bond = 4.0579 E_angle = 3.9247 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.1272 -E_coul = 14611.0770 E_long = -19426.4034 Press = 11.3653 -Volume = 11124.8761 -SHAKE stats (type/ave/delta) on step 423000 - 3 1.00011 6.41591e-06 - 4 109.47 0.000509213 ----------------- Step 423000 ----- CPU = 1165.5558 (sec) ---------------- -TotEng = -3308.2932 KinEng = 676.8120 Temp = 311.8907 -PotEng = -3985.1052 E_bond = 1.9128 E_angle = 3.1085 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.7374 -E_coul = 14733.7613 E_long = -19426.6252 Press = -408.2876 -Volume = 10687.2719 -SHAKE stats (type/ave/delta) on step 424000 - 3 0.999873 8.20179e-06 - 4 109.47 0.000746268 ----------------- Step 424000 ----- CPU = 1168.2763 (sec) ---------------- -TotEng = -3365.0444 KinEng = 672.4122 Temp = 309.8631 -PotEng = -4037.4566 E_bond = 0.8675 E_angle = 7.0740 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.5616 -E_coul = 14574.9181 E_long = -19426.8778 Press = 850.0241 -Volume = 10864.8575 -SHAKE stats (type/ave/delta) on step 425000 - 3 1.00008 9.40309e-06 - 4 109.47 0.000923295 ----------------- Step 425000 ----- CPU = 1171.0942 (sec) ---------------- -TotEng = -3351.8357 KinEng = 650.4293 Temp = 299.7329 -PotEng = -4002.2650 E_bond = 1.6989 E_angle = 4.6226 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.9863 -E_coul = 14647.8332 E_long = -19425.4060 Press = 469.5785 -Volume = 10890.6755 -SHAKE stats (type/ave/delta) on step 426000 - 3 0.999978 5.52214e-06 - 4 109.47 0.000422536 ----------------- Step 426000 ----- CPU = 1173.7420 (sec) ---------------- -TotEng = -3427.6897 KinEng = 637.8398 Temp = 293.9313 -PotEng = -4065.5294 E_bond = 2.3751 E_angle = 6.0020 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.2584 -E_coul = 14556.5734 E_long = -19428.7384 Press = 588.3998 -Volume = 10801.6343 -SHAKE stats (type/ave/delta) on step 427000 - 3 0.99994 3.87291e-06 - 4 109.47 0.000369259 ----------------- Step 427000 ----- CPU = 1176.3219 (sec) ---------------- -TotEng = -3372.3935 KinEng = 658.6663 Temp = 303.5287 -PotEng = -4031.0598 E_bond = 3.9028 E_angle = 2.6851 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7848 -E_coul = 14643.5288 E_long = -19426.9613 Press = -454.7070 -Volume = 10971.2468 -SHAKE stats (type/ave/delta) on step 428000 - 3 0.999944 7.06494e-06 - 4 109.47 0.000607527 ----------------- Step 428000 ----- CPU = 1178.8959 (sec) ---------------- -TotEng = -3396.4523 KinEng = 626.1929 Temp = 288.5642 -PotEng = -4022.6451 E_bond = 2.0182 E_angle = 3.6248 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.1183 -E_coul = 14656.4541 E_long = -19425.8605 Press = -614.9366 -Volume = 11173.7490 -SHAKE stats (type/ave/delta) on step 429000 - 3 0.999971 3.77781e-06 - 4 109.47 0.000349605 ----------------- Step 429000 ----- CPU = 1181.7505 (sec) ---------------- -TotEng = -3375.3571 KinEng = 672.3950 Temp = 309.8552 -PotEng = -4047.7521 E_bond = 2.0961 E_angle = 6.3693 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.9529 -E_coul = 14597.6244 E_long = -19428.7948 Press = 518.3439 -Volume = 10714.0520 -SHAKE stats (type/ave/delta) on step 430000 - 3 0.999983 3.47568e-06 - 4 109.47 0.000383346 ----------------- Step 430000 ----- CPU = 1184.6405 (sec) ---------------- -TotEng = -3407.2413 KinEng = 661.7490 Temp = 304.9493 -PotEng = -4068.9904 E_bond = 1.8033 E_angle = 5.0003 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8728 -E_coul = 14655.5014 E_long = -19426.1682 Press = -1833.8659 -Volume = 10754.2847 -SHAKE stats (type/ave/delta) on step 431000 - 3 0.999981 4.68904e-06 - 4 109.47 0.000414534 ----------------- Step 431000 ----- CPU = 1187.6624 (sec) ---------------- -TotEng = -3351.7183 KinEng = 647.7628 Temp = 298.5041 -PotEng = -3999.4810 E_bond = 2.7292 E_angle = 3.0149 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0634 -E_coul = 14688.9404 E_long = -19427.2289 Press = -583.8676 -Volume = 10997.3071 -SHAKE stats (type/ave/delta) on step 432000 - 3 0.999949 4.09241e-06 - 4 109.47 0.000575814 ----------------- Step 432000 ----- CPU = 1190.7717 (sec) ---------------- -TotEng = -3399.4752 KinEng = 650.4416 Temp = 299.7386 -PotEng = -4049.9168 E_bond = 3.6025 E_angle = 2.5251 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0247 -E_coul = 14626.4963 E_long = -19427.5654 Press = -163.5352 -Volume = 10701.8898 -SHAKE stats (type/ave/delta) on step 433000 - 3 1.00007 7.6633e-06 - 4 109.47 0.000521274 ----------------- Step 433000 ----- CPU = 1193.6315 (sec) ---------------- -TotEng = -3387.4099 KinEng = 648.8605 Temp = 299.0100 -PotEng = -4036.2704 E_bond = 3.1625 E_angle = 4.8401 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4286 -E_coul = 14610.7252 E_long = -19426.4267 Press = 91.1607 -Volume = 10892.7493 -SHAKE stats (type/ave/delta) on step 434000 - 3 0.999976 1.58964e-05 - 4 109.47 0.00146243 ----------------- Step 434000 ----- CPU = 1196.4168 (sec) ---------------- -TotEng = -3385.1892 KinEng = 637.0178 Temp = 293.5526 -PotEng = -4022.2070 E_bond = 1.8442 E_angle = 3.7186 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.9408 -E_coul = 14649.6415 E_long = -19425.3520 Press = -446.4748 -Volume = 10902.6280 -SHAKE stats (type/ave/delta) on step 435000 - 3 0.999958 4.46774e-06 - 4 109.47 0.000400525 ----------------- Step 435000 ----- CPU = 1199.1915 (sec) ---------------- -TotEng = -3344.1352 KinEng = 690.0029 Temp = 317.9693 -PotEng = -4034.1381 E_bond = 1.7545 E_angle = 6.1166 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5869 -E_coul = 14624.8583 E_long = -19426.4545 Press = 578.1266 -Volume = 10514.2774 -SHAKE stats (type/ave/delta) on step 436000 - 3 1.00001 9.87247e-06 - 4 109.47 0.000906404 ----------------- Step 436000 ----- CPU = 1201.9004 (sec) ---------------- -TotEng = -3393.9524 KinEng = 636.5416 Temp = 293.3331 -PotEng = -4030.4940 E_bond = 2.2815 E_angle = 5.6825 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.1708 -E_coul = 14658.8368 E_long = -19426.4657 Press = -410.1921 -Volume = 10713.5735 -SHAKE stats (type/ave/delta) on step 437000 - 3 1.00002 4.32345e-06 - 4 109.47 0.000347947 ----------------- Step 437000 ----- CPU = 1204.6302 (sec) ---------------- -TotEng = -3336.8317 KinEng = 651.8648 Temp = 300.3944 -PotEng = -3988.6964 E_bond = 2.3275 E_angle = 3.1453 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.6843 -E_coul = 14689.5207 E_long = -19427.3742 Press = -192.6094 -Volume = 11030.8137 -SHAKE stats (type/ave/delta) on step 438000 - 3 0.999884 6.87088e-06 - 4 109.47 0.000780369 ----------------- Step 438000 ----- CPU = 1207.3632 (sec) ---------------- -TotEng = -3382.2617 KinEng = 656.1945 Temp = 302.3896 -PotEng = -4038.4562 E_bond = 2.5859 E_angle = 3.8253 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.5006 -E_coul = 14614.5867 E_long = -19425.9546 Press = -215.8334 -Volume = 11098.0224 -SHAKE stats (type/ave/delta) on step 439000 - 3 0.99998 1.01443e-05 - 4 109.47 0.000805155 ----------------- Step 439000 ----- CPU = 1210.0495 (sec) ---------------- -TotEng = -3344.9533 KinEng = 645.7152 Temp = 297.5606 -PotEng = -3990.6685 E_bond = 1.5446 E_angle = 5.2490 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8496 -E_coul = 14690.5717 E_long = -19423.8834 Press = -174.9800 -Volume = 10984.8349 -SHAKE stats (type/ave/delta) on step 440000 - 3 1 5.69116e-06 - 4 109.47 0.000534007 ----------------- Step 440000 ----- CPU = 1212.7895 (sec) ---------------- -TotEng = -3380.6713 KinEng = 637.4488 Temp = 293.7512 -PotEng = -4018.1202 E_bond = 1.0559 E_angle = 8.5244 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.1189 -E_coul = 14662.1073 E_long = -19427.9268 Press = -408.0173 -Volume = 10887.3726 -SHAKE stats (type/ave/delta) on step 441000 - 3 1.00002 4.45656e-06 - 4 109.47 0.000427103 ----------------- Step 441000 ----- CPU = 1215.5668 (sec) ---------------- -TotEng = -3399.3282 KinEng = 648.3594 Temp = 298.7791 -PotEng = -4047.6877 E_bond = 1.2100 E_angle = 3.8359 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.0469 -E_coul = 14636.2986 E_long = -19426.0791 Press = -285.3601 -Volume = 10763.0153 -SHAKE stats (type/ave/delta) on step 442000 - 3 0.999907 1.30592e-05 - 4 109.47 0.00112904 ----------------- Step 442000 ----- CPU = 1218.3018 (sec) ---------------- -TotEng = -3376.6666 KinEng = 641.2364 Temp = 295.4966 -PotEng = -4017.9030 E_bond = 3.1611 E_angle = 2.7207 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.0067 -E_coul = 14657.3493 E_long = -19427.1407 Press = -661.7095 -Volume = 11034.4777 -SHAKE stats (type/ave/delta) on step 443000 - 3 0.999925 4.69766e-06 - 4 109.47 0.000423703 ----------------- Step 443000 ----- CPU = 1221.1671 (sec) ---------------- -TotEng = -3350.1448 KinEng = 681.1834 Temp = 313.9051 -PotEng = -4031.3282 E_bond = 2.4164 E_angle = 4.3387 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.0623 -E_coul = 14645.0413 E_long = -19425.1869 Press = -1053.2139 -Volume = 11073.5865 -SHAKE stats (type/ave/delta) on step 444000 - 3 0.999924 4.77268e-06 - 4 109.47 0.000404838 ----------------- Step 444000 ----- CPU = 1223.8838 (sec) ---------------- -TotEng = -3382.2952 KinEng = 649.7888 Temp = 299.4377 -PotEng = -4032.0840 E_bond = 0.7156 E_angle = 5.1606 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.8557 -E_coul = 14620.0421 E_long = -19426.8579 Press = 209.1591 -Volume = 10797.2016 -SHAKE stats (type/ave/delta) on step 445000 - 3 1.00005 3.95971e-06 - 4 109.47 0.000366556 ----------------- Step 445000 ----- CPU = 1226.5864 (sec) ---------------- -TotEng = -3415.2153 KinEng = 623.0563 Temp = 287.1188 -PotEng = -4038.2715 E_bond = 1.2670 E_angle = 1.6787 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.4162 -E_coul = 14607.2590 E_long = -19425.8924 Press = 217.3108 -Volume = 10906.2018 -SHAKE stats (type/ave/delta) on step 446000 - 3 0.999935 1.0657e-05 - 4 109.47 0.00084951 ----------------- Step 446000 ----- CPU = 1229.3162 (sec) ---------------- -TotEng = -3373.8579 KinEng = 650.0364 Temp = 299.5519 -PotEng = -4023.8943 E_bond = 2.0250 E_angle = 5.1402 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.4503 -E_coul = 14605.2498 E_long = -19427.7596 Press = 1093.6027 -Volume = 10734.1948 -SHAKE stats (type/ave/delta) on step 447000 - 3 0.99993 4.52491e-06 - 4 109.47 0.000435138 ----------------- Step 447000 ----- CPU = 1232.1044 (sec) ---------------- -TotEng = -3390.5783 KinEng = 659.9510 Temp = 304.1207 -PotEng = -4050.5293 E_bond = 0.7728 E_angle = 6.7609 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.3816 -E_coul = 14578.4605 E_long = -19425.9051 Press = 502.8023 -Volume = 10912.1445 -SHAKE stats (type/ave/delta) on step 448000 - 3 1.00007 1.80672e-05 - 4 109.47 0.00172295 ----------------- Step 448000 ----- CPU = 1234.8311 (sec) ---------------- -TotEng = -3326.0864 KinEng = 664.9899 Temp = 306.4428 -PotEng = -3991.0763 E_bond = 2.3900 E_angle = 2.9948 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.1046 -E_coul = 14647.2805 E_long = -19422.8461 Press = 899.7020 -Volume = 10863.2008 -SHAKE stats (type/ave/delta) on step 449000 - 3 0.99995 7.28477e-06 - 4 109.47 0.000539075 ----------------- Step 449000 ----- CPU = 1237.5255 (sec) ---------------- -TotEng = -3408.5352 KinEng = 634.9509 Temp = 292.6001 -PotEng = -4043.4861 E_bond = 3.1430 E_angle = 2.7214 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.0191 -E_coul = 14650.4890 E_long = -19422.8586 Press = -1102.4280 -Volume = 11002.6622 -SHAKE stats (type/ave/delta) on step 450000 - 3 1.00001 7.69069e-06 - 4 109.47 0.000659633 ----------------- Step 450000 ----- CPU = 1240.2373 (sec) ---------------- -TotEng = -3407.0561 KinEng = 629.1043 Temp = 289.9058 -PotEng = -4036.1604 E_bond = 0.7528 E_angle = 2.2023 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.8774 -E_coul = 14653.4332 E_long = -19427.4260 Press = -411.9759 -Volume = 10891.3485 -SHAKE stats (type/ave/delta) on step 451000 - 3 0.999937 4.65652e-06 - 4 109.47 0.00044201 ----------------- Step 451000 ----- CPU = 1242.8345 (sec) ---------------- -TotEng = -3344.0011 KinEng = 644.6704 Temp = 297.0791 -PotEng = -3988.6715 E_bond = 2.0443 E_angle = 3.5342 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.3293 -E_coul = 14726.7553 E_long = -19426.3345 Press = -374.5991 -Volume = 10761.6267 -SHAKE stats (type/ave/delta) on step 452000 - 3 0.999949 4.21012e-06 - 4 109.47 0.000424697 ----------------- Step 452000 ----- CPU = 1245.6768 (sec) ---------------- -TotEng = -3421.8005 KinEng = 658.7692 Temp = 303.5761 -PotEng = -4080.5697 E_bond = 1.5004 E_angle = 2.6448 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 889.8308 -E_coul = 14450.8555 E_long = -19425.4012 Press = 2629.5592 -Volume = 10641.9093 -SHAKE stats (type/ave/delta) on step 453000 - 3 1.00007 6.15939e-06 - 4 109.47 0.000563379 ----------------- Step 453000 ----- CPU = 1248.5657 (sec) ---------------- -TotEng = -3402.9584 KinEng = 629.5037 Temp = 290.0899 -PotEng = -4032.4621 E_bond = 1.6011 E_angle = 3.4217 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2027 -E_coul = 14629.2118 E_long = -19425.8994 Press = -265.2765 -Volume = 10916.7159 -SHAKE stats (type/ave/delta) on step 454000 - 3 1.00006 5.95588e-06 - 4 109.47 0.000473074 ----------------- Step 454000 ----- CPU = 1251.5774 (sec) ---------------- -TotEng = -3394.2036 KinEng = 642.0007 Temp = 295.8488 -PotEng = -4036.2043 E_bond = 3.8373 E_angle = 4.3490 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.7428 -E_coul = 14573.8356 E_long = -19427.9690 Press = 438.4573 -Volume = 10951.7375 -SHAKE stats (type/ave/delta) on step 455000 - 3 1.00002 7.171e-06 - 4 109.47 0.000565504 ----------------- Step 455000 ----- CPU = 1254.2324 (sec) ---------------- -TotEng = -3420.6164 KinEng = 637.8621 Temp = 293.9416 -PotEng = -4058.4784 E_bond = 2.4594 E_angle = 1.2854 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.2975 -E_coul = 14571.6854 E_long = -19428.2062 Press = 799.0307 -Volume = 10839.4927 -SHAKE stats (type/ave/delta) on step 456000 - 3 0.999992 5.15235e-06 - 4 109.47 0.000406181 ----------------- Step 456000 ----- CPU = 1256.8426 (sec) ---------------- -TotEng = -3307.0847 KinEng = 683.2843 Temp = 314.8732 -PotEng = -3990.3690 E_bond = 4.4788 E_angle = 2.0504 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4928 -E_coul = 14674.7251 E_long = -19428.1162 Press = 985.5431 -Volume = 10646.6861 -SHAKE stats (type/ave/delta) on step 457000 - 3 1.00018 8.87223e-06 - 4 109.47 0.000819468 ----------------- Step 457000 ----- CPU = 1259.5143 (sec) ---------------- -TotEng = -3403.4832 KinEng = 660.7235 Temp = 304.4767 -PotEng = -4064.2067 E_bond = 3.6228 E_angle = 2.8583 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.2504 -E_coul = 14597.5098 E_long = -19429.4480 Press = -508.3919 -Volume = 10933.8952 -SHAKE stats (type/ave/delta) on step 458000 - 3 0.999985 6.27577e-06 - 4 109.47 0.000637161 ----------------- Step 458000 ----- CPU = 1262.1650 (sec) ---------------- -TotEng = -3349.4770 KinEng = 637.3972 Temp = 293.7274 -PotEng = -3986.8742 E_bond = 0.9653 E_angle = 3.0952 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.1165 -E_coul = 14687.2178 E_long = -19426.2690 Press = -97.4271 -Volume = 11203.8392 -SHAKE stats (type/ave/delta) on step 459000 - 3 1.00002 7.00263e-06 - 4 109.47 0.000764753 ----------------- Step 459000 ----- CPU = 1264.8910 (sec) ---------------- -TotEng = -3329.7475 KinEng = 637.3712 Temp = 293.7154 -PotEng = -3967.1187 E_bond = 2.2941 E_angle = 4.0708 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.1471 -E_coul = 14766.3340 E_long = -19426.9647 Press = -747.8977 -Volume = 10947.2084 -SHAKE stats (type/ave/delta) on step 460000 - 3 0.999944 4.24894e-06 - 4 109.47 0.000426562 ----------------- Step 460000 ----- CPU = 1267.5737 (sec) ---------------- -TotEng = -3422.0679 KinEng = 632.4866 Temp = 291.4645 -PotEng = -4054.5545 E_bond = 1.2285 E_angle = 2.4520 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6340 -E_coul = 14631.2351 E_long = -19426.1041 Press = -1284.9562 -Volume = 11022.3015 -SHAKE stats (type/ave/delta) on step 461000 - 3 1.00007 1.08028e-05 - 4 109.47 0.00082717 ----------------- Step 461000 ----- CPU = 1270.2710 (sec) ---------------- -TotEng = -3382.9200 KinEng = 648.9712 Temp = 299.0610 -PotEng = -4031.8912 E_bond = 2.1619 E_angle = 1.8508 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 847.3031 -E_coul = 14544.3727 E_long = -19427.5797 Press = 1802.6984 -Volume = 10791.6797 -SHAKE stats (type/ave/delta) on step 462000 - 3 1.00008 6.03236e-06 - 4 109.47 0.000496801 ----------------- Step 462000 ----- CPU = 1272.9435 (sec) ---------------- -TotEng = -3404.1814 KinEng = 643.3062 Temp = 296.4504 -PotEng = -4047.4876 E_bond = 3.2119 E_angle = 1.7750 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0483 -E_coul = 14622.8906 E_long = -19426.4134 Press = 47.2144 -Volume = 10789.7167 -SHAKE stats (type/ave/delta) on step 463000 - 3 0.99992 6.68542e-06 - 4 109.47 0.000509178 ----------------- Step 463000 ----- CPU = 1275.7103 (sec) ---------------- -TotEng = -3334.2336 KinEng = 674.2871 Temp = 310.7271 -PotEng = -4008.5207 E_bond = 3.5396 E_angle = 4.6459 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9109 -E_coul = 14679.9061 E_long = -19428.5233 Press = 411.5182 -Volume = 10650.4483 -SHAKE stats (type/ave/delta) on step 464000 - 3 1.00008 4.0605e-06 - 4 109.47 0.000419903 ----------------- Step 464000 ----- CPU = 1278.4842 (sec) ---------------- -TotEng = -3405.4414 KinEng = 654.9062 Temp = 301.7960 -PotEng = -4060.3476 E_bond = 3.3787 E_angle = 1.6098 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.0860 -E_coul = 14570.4410 E_long = -19425.8632 Press = 40.4287 -Volume = 10842.6872 -SHAKE stats (type/ave/delta) on step 465000 - 3 1.00009 4.06695e-06 - 4 109.47 0.000363508 ----------------- Step 465000 ----- CPU = 1281.3350 (sec) ---------------- -TotEng = -3347.4485 KinEng = 674.2574 Temp = 310.7134 -PotEng = -4021.7059 E_bond = 2.8228 E_angle = 5.2455 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.6893 -E_coul = 14635.9539 E_long = -19426.4173 Press = -21.3445 -Volume = 11022.0711 -SHAKE stats (type/ave/delta) on step 466000 - 3 0.999922 1.08534e-05 - 4 109.47 0.000973462 ----------------- Step 466000 ----- CPU = 1283.9790 (sec) ---------------- -TotEng = -3358.7933 KinEng = 642.8651 Temp = 296.2471 -PotEng = -4001.6584 E_bond = 3.8598 E_angle = 3.1664 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.5190 -E_coul = 14662.4218 E_long = -19427.6254 Press = 178.6400 -Volume = 11265.3417 -SHAKE stats (type/ave/delta) on step 467000 - 3 1.00005 4.37492e-06 - 4 109.47 0.000368255 ----------------- Step 467000 ----- CPU = 1286.6802 (sec) ---------------- -TotEng = -3354.1956 KinEng = 659.4422 Temp = 303.8862 -PotEng = -4013.6378 E_bond = 1.3183 E_angle = 1.9665 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.8780 -E_coul = 14590.7063 E_long = -19424.5069 Press = 1244.5633 -Volume = 10899.4936 -SHAKE stats (type/ave/delta) on step 468000 - 3 1.00002 1.28395e-05 - 4 109.47 0.00122192 ----------------- Step 468000 ----- CPU = 1289.4574 (sec) ---------------- -TotEng = -3388.3497 KinEng = 613.8577 Temp = 282.8799 -PotEng = -4002.2074 E_bond = 3.4614 E_angle = 3.7185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.2727 -E_coul = 14662.1224 E_long = -19425.7824 Press = -136.0926 -Volume = 10766.3137 -SHAKE stats (type/ave/delta) on step 469000 - 3 1.00003 3.52397e-06 - 4 109.47 0.000373793 ----------------- Step 469000 ----- CPU = 1292.2016 (sec) ---------------- -TotEng = -3383.3008 KinEng = 661.8618 Temp = 305.0013 -PotEng = -4045.1626 E_bond = 2.5448 E_angle = 2.7559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.7299 -E_coul = 14654.5739 E_long = -19426.7671 Press = -455.5290 -Volume = 10670.5883 -SHAKE stats (type/ave/delta) on step 470000 - 3 1.00011 5.23445e-06 - 4 109.47 0.000412208 ----------------- Step 470000 ----- CPU = 1295.0332 (sec) ---------------- -TotEng = -3381.9191 KinEng = 658.2031 Temp = 303.3153 -PotEng = -4040.1222 E_bond = 2.3873 E_angle = 6.3052 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.8489 -E_coul = 14597.5052 E_long = -19429.1688 Press = 656.1713 -Volume = 10893.9306 -SHAKE stats (type/ave/delta) on step 471000 - 3 1.00002 4.71115e-06 - 4 109.47 0.000414967 ----------------- Step 471000 ----- CPU = 1298.0313 (sec) ---------------- -TotEng = -3414.1194 KinEng = 644.1703 Temp = 296.8486 -PotEng = -4058.2898 E_bond = 0.9361 E_angle = 5.3974 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.7782 -E_coul = 14624.7424 E_long = -19425.1439 Press = -628.1363 -Volume = 10755.9907 -SHAKE stats (type/ave/delta) on step 472000 - 3 0.999929 8.05713e-06 - 4 109.47 0.000702989 ----------------- Step 472000 ----- CPU = 1300.9916 (sec) ---------------- -TotEng = -3418.5159 KinEng = 674.0378 Temp = 310.6123 -PotEng = -4092.5538 E_bond = 1.8667 E_angle = 3.5698 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4768 -E_coul = 14556.2352 E_long = -19426.7022 Press = -273.4578 -Volume = 10714.5083 -SHAKE stats (type/ave/delta) on step 473000 - 3 0.999967 5.3483e-06 - 4 109.47 0.00051492 ----------------- Step 473000 ----- CPU = 1303.9230 (sec) ---------------- -TotEng = -3333.8152 KinEng = 656.1981 Temp = 302.3913 -PotEng = -3990.0133 E_bond = 4.1397 E_angle = 2.7435 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5167 -E_coul = 14718.1449 E_long = -19425.5581 Press = -319.3595 -Volume = 10752.1794 -SHAKE stats (type/ave/delta) on step 474000 - 3 1.00004 6.8268e-06 - 4 109.47 0.0007875 ----------------- Step 474000 ----- CPU = 1307.0155 (sec) ---------------- -TotEng = -3375.7834 KinEng = 660.0651 Temp = 304.1733 -PotEng = -4035.8485 E_bond = 2.4699 E_angle = 2.4410 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9279 -E_coul = 14640.5664 E_long = -19427.2538 Press = -473.0483 -Volume = 10966.3438 -SHAKE stats (type/ave/delta) on step 475000 - 3 0.999965 3.79439e-06 - 4 109.47 0.000375007 ----------------- Step 475000 ----- CPU = 1309.7438 (sec) ---------------- -TotEng = -3380.2553 KinEng = 655.1617 Temp = 301.9137 -PotEng = -4035.4171 E_bond = 2.7430 E_angle = 1.7180 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.9481 -E_coul = 14634.6581 E_long = -19424.4843 Press = -597.6338 -Volume = 10818.7465 -SHAKE stats (type/ave/delta) on step 476000 - 3 1.00006 3.44422e-06 - 4 109.47 0.000362425 ----------------- Step 476000 ----- CPU = 1312.5414 (sec) ---------------- -TotEng = -3399.8718 KinEng = 653.2382 Temp = 301.0273 -PotEng = -4053.1100 E_bond = 1.6429 E_angle = 4.0696 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.2295 -E_coul = 14627.5069 E_long = -19427.5588 Press = -779.4511 -Volume = 10968.8394 -SHAKE stats (type/ave/delta) on step 477000 - 3 1.00001 6.09557e-06 - 4 109.47 0.000601217 ----------------- Step 477000 ----- CPU = 1315.3887 (sec) ---------------- -TotEng = -3341.0303 KinEng = 637.2434 Temp = 293.6565 -PotEng = -3978.2737 E_bond = 1.5134 E_angle = 2.6090 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.0737 -E_coul = 14670.0462 E_long = -19425.5161 Press = 1061.5611 -Volume = 10855.3593 -SHAKE stats (type/ave/delta) on step 478000 - 3 0.999892 1.141e-05 - 4 109.47 0.000671791 ----------------- Step 478000 ----- CPU = 1318.1490 (sec) ---------------- -TotEng = -3464.4657 KinEng = 611.8064 Temp = 281.9346 -PotEng = -4076.2721 E_bond = 2.4393 E_angle = 2.4411 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8967 -E_coul = 14626.4735 E_long = -19429.5226 Press = -1473.9667 -Volume = 10916.0514 -SHAKE stats (type/ave/delta) on step 479000 - 3 1.00003 7.37422e-06 - 4 109.47 0.000710607 ----------------- Step 479000 ----- CPU = 1320.9095 (sec) ---------------- -TotEng = -3449.9834 KinEng = 639.5945 Temp = 294.7400 -PotEng = -4089.5779 E_bond = 1.2513 E_angle = 4.2478 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.0287 -E_coul = 14543.1981 E_long = -19427.3038 Press = 746.6699 -Volume = 10469.6872 -SHAKE stats (type/ave/delta) on step 480000 - 3 0.999936 6.63997e-06 - 4 109.47 0.000554753 ----------------- Step 480000 ----- CPU = 1323.7636 (sec) ---------------- -TotEng = -3380.6833 KinEng = 669.4842 Temp = 308.5138 -PotEng = -4050.1675 E_bond = 1.1884 E_angle = 3.1318 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.5505 -E_coul = 14624.8351 E_long = -19424.8733 Press = 77.2569 -Volume = 10605.6330 -SHAKE stats (type/ave/delta) on step 481000 - 3 0.999936 5.50653e-06 - 4 109.47 0.000522727 ----------------- Step 481000 ----- CPU = 1326.7801 (sec) ---------------- -TotEng = -3416.0873 KinEng = 633.9288 Temp = 292.1291 -PotEng = -4050.0161 E_bond = 1.1769 E_angle = 3.5331 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1901 -E_coul = 14626.4983 E_long = -19423.4145 Press = -865.4825 -Volume = 10935.4028 -SHAKE stats (type/ave/delta) on step 482000 - 3 0.999936 4.16667e-06 - 4 109.47 0.000378176 ----------------- Step 482000 ----- CPU = 1329.8222 (sec) ---------------- -TotEng = -3321.3969 KinEng = 683.7797 Temp = 315.1016 -PotEng = -4005.1767 E_bond = 2.6623 E_angle = 3.0801 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0642 -E_coul = 14649.7080 E_long = -19425.6913 Press = 554.1662 -Volume = 10759.0355 -SHAKE stats (type/ave/delta) on step 483000 - 3 1.00007 6.62841e-06 - 4 109.47 0.000809212 ----------------- Step 483000 ----- CPU = 1332.5332 (sec) ---------------- -TotEng = -3373.8251 KinEng = 657.7321 Temp = 303.0982 -PotEng = -4031.5572 E_bond = 1.3813 E_angle = 2.9111 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.5679 -E_coul = 14645.0470 E_long = -19426.4644 Press = -241.7538 -Volume = 10650.3139 -SHAKE stats (type/ave/delta) on step 484000 - 3 0.999951 9.54319e-06 - 4 109.47 0.000714038 ----------------- Step 484000 ----- CPU = 1335.2157 (sec) ---------------- -TotEng = -3341.4026 KinEng = 659.6163 Temp = 303.9665 -PotEng = -4001.0189 E_bond = 1.9687 E_angle = 2.3398 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8628 -E_coul = 14645.8861 E_long = -19425.0763 Press = 736.5356 -Volume = 11023.0913 -SHAKE stats (type/ave/delta) on step 485000 - 3 0.999973 4.89471e-06 - 4 109.47 0.000385405 ----------------- Step 485000 ----- CPU = 1337.8627 (sec) ---------------- -TotEng = -3414.4550 KinEng = 656.3872 Temp = 302.4784 -PotEng = -4070.8422 E_bond = 1.8112 E_angle = 3.0913 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.2533 -E_coul = 14561.7165 E_long = -19425.7145 Press = 401.8766 -Volume = 10849.2406 -SHAKE stats (type/ave/delta) on step 486000 - 3 1.00012 3.8191e-06 - 4 109.47 0.000391121 ----------------- Step 486000 ----- CPU = 1340.6536 (sec) ---------------- -TotEng = -3340.6923 KinEng = 694.1162 Temp = 319.8648 -PotEng = -4034.8085 E_bond = 2.4807 E_angle = 3.2218 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3733 -E_coul = 14649.1787 E_long = -19425.0630 Press = -885.2432 -Volume = 11024.0738 -SHAKE stats (type/ave/delta) on step 487000 - 3 0.999944 5.55259e-06 - 4 109.47 0.00053257 ----------------- Step 487000 ----- CPU = 1343.5674 (sec) ---------------- -TotEng = -3430.0600 KinEng = 630.1222 Temp = 290.3749 -PotEng = -4060.1822 E_bond = 1.4462 E_angle = 2.4196 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5180 -E_coul = 14620.9760 E_long = -19427.5420 Press = -391.2759 -Volume = 10904.8031 -SHAKE stats (type/ave/delta) on step 488000 - 3 0.999937 1.0558e-05 - 4 109.47 0.00103529 ----------------- Step 488000 ----- CPU = 1346.6931 (sec) ---------------- -TotEng = -3391.7416 KinEng = 634.3437 Temp = 292.3203 -PotEng = -4026.0853 E_bond = 1.0806 E_angle = 6.7043 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3740 -E_coul = 14682.8222 E_long = -19426.0663 Press = -830.9454 -Volume = 10773.4083 -SHAKE stats (type/ave/delta) on step 489000 - 3 0.999939 5.50083e-06 - 4 109.47 0.000498424 ----------------- Step 489000 ----- CPU = 1349.6988 (sec) ---------------- -TotEng = -3346.7599 KinEng = 654.7382 Temp = 301.7185 -PotEng = -4001.4981 E_bond = 1.4275 E_angle = 2.1142 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.9916 -E_coul = 14702.4651 E_long = -19427.4965 Press = -478.1382 -Volume = 11003.6356 -SHAKE stats (type/ave/delta) on step 490000 - 3 1.00008 9.51893e-06 - 4 109.47 0.000776756 ----------------- Step 490000 ----- CPU = 1352.7924 (sec) ---------------- -TotEng = -3397.6531 KinEng = 653.4722 Temp = 301.1352 -PotEng = -4051.1253 E_bond = 2.1535 E_angle = 2.8792 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5774 -E_coul = 14640.9367 E_long = -19428.6720 Press = -1159.7899 -Volume = 10972.8281 -SHAKE stats (type/ave/delta) on step 491000 - 3 1.00008 4.67908e-06 - 4 109.47 0.000342482 ----------------- Step 491000 ----- CPU = 1355.8057 (sec) ---------------- -TotEng = -3370.7433 KinEng = 621.4479 Temp = 286.3776 -PotEng = -3992.1912 E_bond = 0.7180 E_angle = 2.5447 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.0806 -E_coul = 14733.4924 E_long = -19428.0269 Press = -850.6734 -Volume = 10917.7261 -SHAKE stats (type/ave/delta) on step 492000 - 3 0.999936 9.55514e-06 - 4 109.47 0.000911495 ----------------- Step 492000 ----- CPU = 1358.5877 (sec) ---------------- -TotEng = -3431.5787 KinEng = 615.8479 Temp = 283.7970 -PotEng = -4047.4267 E_bond = 2.8349 E_angle = 2.8845 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.9735 -E_coul = 14659.0263 E_long = -19426.1459 Press = -1173.9785 -Volume = 11037.2253 -SHAKE stats (type/ave/delta) on step 493000 - 3 1.00001 8.76522e-06 - 4 109.47 0.000917582 ----------------- Step 493000 ----- CPU = 1361.4447 (sec) ---------------- -TotEng = -3393.8664 KinEng = 642.2789 Temp = 295.9770 -PotEng = -4036.1453 E_bond = 0.5420 E_angle = 3.0515 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.0273 -E_coul = 14592.0774 E_long = -19427.8434 Press = 679.5246 -Volume = 10840.6682 -SHAKE stats (type/ave/delta) on step 494000 - 3 0.999951 6.30514e-06 - 4 109.47 0.000489882 ----------------- Step 494000 ----- CPU = 1364.1329 (sec) ---------------- -TotEng = -3380.9191 KinEng = 627.2962 Temp = 289.0726 -PotEng = -4008.2153 E_bond = 1.9499 E_angle = 2.4317 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6228 -E_coul = 14679.4617 E_long = -19428.6815 Press = -268.2728 -Volume = 10669.2914 -SHAKE stats (type/ave/delta) on step 495000 - 3 1.00014 1.09278e-05 - 4 109.47 0.00129718 ----------------- Step 495000 ----- CPU = 1366.8057 (sec) ---------------- -TotEng = -3393.8961 KinEng = 645.5614 Temp = 297.4897 -PotEng = -4039.4575 E_bond = 1.3809 E_angle = 2.6414 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.4329 -E_coul = 14666.7236 E_long = -19426.6363 Press = -757.6461 -Volume = 10904.9447 -SHAKE stats (type/ave/delta) on step 496000 - 3 1.00002 1.00812e-05 - 4 109.47 0.00115013 ----------------- Step 496000 ----- CPU = 1369.4133 (sec) ---------------- -TotEng = -3335.6187 KinEng = 638.2072 Temp = 294.1007 -PotEng = -3973.8259 E_bond = 1.0784 E_angle = 1.9941 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.1304 -E_coul = 14693.6561 E_long = -19425.6848 Press = 480.1427 -Volume = 10906.8945 -SHAKE stats (type/ave/delta) on step 497000 - 3 0.999873 4.10908e-06 - 4 109.47 0.000388966 ----------------- Step 497000 ----- CPU = 1372.1977 (sec) ---------------- -TotEng = -3428.7071 KinEng = 601.5979 Temp = 277.2303 -PotEng = -4030.3050 E_bond = 2.1965 E_angle = 1.7402 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.8552 -E_coul = 14655.0790 E_long = -19424.1759 Press = -458.5693 -Volume = 10892.2646 -SHAKE stats (type/ave/delta) on step 498000 - 3 1.00002 7.2456e-06 - 4 109.47 0.000704133 ----------------- Step 498000 ----- CPU = 1375.0195 (sec) ---------------- -TotEng = -3349.6756 KinEng = 655.0028 Temp = 301.8405 -PotEng = -4004.6784 E_bond = 2.8323 E_angle = 1.7738 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.0615 -E_coul = 14674.8374 E_long = -19427.1835 Press = -360.0409 -Volume = 10871.1798 -SHAKE stats (type/ave/delta) on step 499000 - 3 1.00005 4.78297e-06 - 4 109.47 0.000463592 ----------------- Step 499000 ----- CPU = 1377.7161 (sec) ---------------- -TotEng = -3340.2474 KinEng = 683.2968 Temp = 314.8790 -PotEng = -4023.5442 E_bond = 2.1997 E_angle = 1.8226 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.0287 -E_coul = 14671.9803 E_long = -19425.5755 Press = -62.9603 -Volume = 10784.4929 -SHAKE stats (type/ave/delta) on step 500000 - 3 1.00008 7.58475e-06 - 4 109.47 0.000562023 ----------------- Step 500000 ----- CPU = 1380.2352 (sec) ---------------- -TotEng = -3450.0556 KinEng = 609.8802 Temp = 281.0469 -PotEng = -4059.9359 E_bond = 2.4813 E_angle = 2.1930 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8792 -E_coul = 14600.7492 E_long = -19425.2385 Press = -396.3974 -Volume = 10843.3823 -Loop time of 1380.24 on 8 procs for 500000 steps with 1089 atoms +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/coul/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +SHAKE stats (type/ave/delta/count) on step 0 + 3 2.00028 1.46541e-05 1080 + 4 328.410 0.00116365 360 +Per MPI rank memory allocation (min/avg/max) = 17.77 | 17.77 | 17.78 Mbytes +Step CPU TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Volume Density + 0 0 -3405.6879 622.03173 -4027.7196 688.99195 17656.362 -22377.994 286.64664 -1094.2654 10900.9 1.0019436 + 1000 2.2731308 -3467.3221 633.82522 -4101.1473 759.19854 17513.563 -22377.219 292.08135 -401.27276 10734.566 1.0174689 + 2000 5.7038822 -3414.975 619.74881 -4034.7238 759.64095 17577.621 -22379.357 285.59462 -78.111573 10872.304 1.0045788 + 3000 9.3728365 -3362.5948 644.89223 -4007.487 803.93469 17559.986 -22376.079 297.18129 1645.683 10661.144 1.0244761 + 4000 13.037445 -3369.8593 659.49006 -4029.3494 763.82554 17577.304 -22375.205 303.90831 6.0700575 10897.603 1.0022467 + 5000 15.682758 -3429.4252 638.56874 -4067.994 720.11971 17588.797 -22381.759 294.26728 -718.44595 10540.756 1.0361768 + 6000 19.152714 -3338.8234 673.93823 -4012.7616 758.79665 17600.67 -22376.372 310.56636 504.99298 10849.859 1.006657 + 7000 22.641887 -3412.6728 662.98689 -4075.6597 791.7409 17506.421 -22375.596 305.51973 512.79684 10843.292 1.0072667 + 8000 26.306413 -3282.3745 680.93766 -3963.3122 726.04595 17681.048 -22374.156 313.79186 -84.221535 10940.368 0.99832903 + 9000 29.971658 -3363.5926 663.75141 -4027.344 740.22205 17603.855 -22375.229 305.87204 -560.43953 10983.339 0.99442321 +SHAKE stats (type/ave/delta/count) on step 10000 + 3 2.00007 4.68534e-06 1080 + 4 328.410 0.000388216 360 + 10000 33.631236 -3473.7845 616.72923 -4090.5138 780.69743 17506.144 -22380.032 284.20313 114.07856 10779.129 1.0132625 + 11000 37.277085 -3371.5565 651.00724 -4022.5637 739.61396 17616.852 -22380.846 299.99923 275.17954 10598.22 1.0305586 + 12000 40.974335 -3383.1169 653.38168 -4036.4986 739.74761 17597.945 -22377.492 301.09342 -403.70896 10929.052 0.99936265 + 13000 44.489452 -3308.1995 659.44141 -3967.6409 754.68144 17645.648 -22374.716 303.88589 377.47583 11072.669 0.98640057 + 14000 48.150163 -3294.4543 667.64267 -3962.0969 732.61343 17676.285 -22378.802 307.66522 -18.913131 11044.171 0.98894582 + 15000 51.774452 -3400.9723 617.52357 -4018.4959 736.59824 17611.891 -22375.5 284.56918 -520.02801 11142.804 0.98019198 + 16000 55.422717 -3363.8937 665.91589 -4029.8096 773.48707 17569.777 -22378.071 306.86948 256.31106 10890.3 1.0029188 + 17000 59.05447 -3346.0339 650.02197 -3996.0559 753.13817 17618.367 -22374.102 299.54519 195.92017 10860.921 1.0056318 + 18000 62.659271 -3351.1829 661.26483 -4012.4478 733.16989 17625.109 -22376.504 304.72616 -589.61923 11099.827 0.98398713 + 19000 66.230987 -3410.0607 612.11666 -4022.1773 824.49754 17527.849 -22379.616 282.07755 1738.9926 10760.842 1.0149844 +SHAKE stats (type/ave/delta/count) on step 20000 + 3 2.00010 4.25995e-06 1080 + 4 328.410 0.000421481 360 + 20000 69.875111 -3427.0839 633.35853 -4060.4425 780.45009 17528.773 -22374.594 291.86629 121.70555 10910.784 1.001036 + 21000 73.492294 -3434.914 661.11848 -4096.0325 734.07414 17544.94 -22380.003 304.65872 -647.07872 10729.894 1.0179119 + 22000 77.180555 -3369.5709 673.73796 -4043.3089 771.5944 17554.523 -22374.622 310.47407 72.1142 10956.815 0.99683045 + 23000 80.844486 -3348.0589 643.52113 -3991.58 715.36024 17664.831 -22377.561 296.54946 -652.9611 11052.648 0.98818736 + 24000 84.534575 -3310.9833 704.07019 -4015.0535 743.08664 17613.657 -22376.822 324.45187 -347.17498 10980.09 0.99471741 + 25000 88.112045 -3350.412 643.99954 -3994.4116 758.80563 17620.648 -22377.438 296.76992 430.60361 10852.408 1.0064206 + 26000 91.791252 -3376.63 631.41597 -4008.0459 701.45444 17662.893 -22375.324 290.97112 -564.09137 10773.344 1.0138066 + 27000 95.482396 -3303.6609 663.00595 -3966.6668 728.13348 17677.556 -22375.545 305.52851 -197.92814 11009.833 0.99203016 + 28000 99.084734 -3433.0176 638.13836 -4071.156 805.40265 17500.297 -22379.313 294.06895 451.96344 10889.472 1.0029951 + 29000 102.77394 -3376.621 655.637 -4032.258 707.71783 17632.561 -22375.57 302.13273 -685.16493 10664.999 1.0241057 +SHAKE stats (type/ave/delta/count) on step 30000 + 3 1.99998 4.44908e-06 1080 + 4 328.410 0.000393685 360 + 30000 106.45366 -3380.3459 649.5567 -4029.9026 755.87011 17587.842 -22376.611 299.33079 -124.03894 10957.086 0.99680582 + 31000 110.11527 -3321.8178 659.03037 -3980.8482 673.767 17718.435 -22375.549 303.69647 -1358.6191 10821.447 1.0093 + 32000 113.76826 -3369.923 653.16658 -4023.0896 648.35949 17700.594 -22374.193 300.9943 -2024.6493 10790.54 1.012191 + 33000 117.38535 -3400.4869 684.49758 -4084.9845 785.05028 17503.231 -22375.814 315.43236 378.17204 10931.455 0.99914299 + 34000 120.97164 -3411.6754 623.18364 -4034.8591 721.32744 17614.453 -22374.872 287.17747 -697.92674 10892.736 1.0026946 + 35000 124.60181 -3418.254 667.57685 -4085.8308 779.16879 17508.093 -22377.141 307.63489 3.1494772 10761.004 1.0149691 + 36000 128.19044 -3379.122 661.70138 -4040.8234 771.22079 17561.053 -22375.629 304.92733 289.85055 10902.737 1.0017748 + 37000 131.78105 -3394.8116 632.11696 -4026.9285 745.9829 17603.051 -22378.457 291.29415 -183.9178 10973.241 0.99533825 + 38000 134.73398 -3284.9775 684.33431 -3969.3118 635.07486 17766.147 -22375.037 315.35712 -2251.5903 11219.935 0.97345365 + 39000 138.30823 -3357.3407 636.37588 -3993.7166 768.06215 17609.123 -22374.998 293.25676 249.99009 10926.091 0.99963353 +SHAKE stats (type/ave/delta/count) on step 40000 + 3 2.00011 7.33780e-06 1080 + 4 328.410 0.000466965 360 + 40000 141.90546 -3371.0232 644.68153 -4015.7047 703.57264 17653.743 -22376.91 297.08419 -1096.7313 10959.321 0.99660255 + 41000 145.56414 -3354.0993 648.80441 -4002.9037 756.09446 17617.923 -22379.663 298.98411 775.79811 10715.409 1.0192879 + 42000 149.20609 -3428.5982 653.89516 -4082.4933 803.89966 17488.53 -22377.324 301.33005 582.73173 10752.852 1.0157386 + 43000 152.86947 -3387.8081 633.32822 -4021.1363 797.39896 17557.056 -22378.471 291.85232 1087.7515 10795.88 1.0116902 + 44000 156.48383 -3409.7307 641.10762 -4050.8383 724.27327 17597.535 -22375.948 295.43725 -964.13123 11015.505 0.99151943 + 45000 160.11282 -3398.8696 624.03622 -4022.9058 700.66478 17646.172 -22372.72 287.57036 -1082.8363 10945.06 0.99790106 + 46000 163.75058 -3383.7124 630.40554 -4014.1179 746.78143 17613.034 -22376.592 290.50549 86.436647 10706.474 1.0201386 + 47000 167.3406 -3400.206 647.6722 -4047.8782 761.11803 17566.307 -22377.236 298.46236 -104.91959 10959.409 0.99659448 + 48000 170.96369 -3453.6256 648.33518 -4101.9608 805.73102 17468.836 -22379.645 298.76788 583.78505 10800.024 1.011302 + 49000 174.67592 -3448.8304 603.00305 -4051.8334 751.90295 17574.95 -22381.007 277.87779 131.3278 10652.925 1.0252665 +SHAKE stats (type/ave/delta/count) on step 50000 + 3 1.99994 4.07340e-06 1080 + 4 328.410 0.000365462 360 + 50000 178.2483 -3336.7267 652.31904 -3989.0458 765.8587 17619.759 -22378.413 300.60374 493.07692 10925.344 0.99970183 + 51000 182.00274 -3370.5695 677.01587 -4047.5854 742.07253 17583.011 -22374.599 311.98461 -48.063014 10722.781 1.0185872 + 52000 185.69483 -3365.6123 645.59265 -4011.2049 770.5079 17592.935 -22377.316 297.50406 540.83061 10826.128 1.0088636 + 53000 189.42562 -3345.0996 622.57168 -3967.6713 693.93638 17713.397 -22377.379 286.89546 -998.21008 11270.63 0.96907511 + 54000 193.21704 -3371.1404 650.77949 -4021.9199 701.83772 17650.739 -22376.629 299.89428 -1013.0106 10849.598 1.0066812 + 55000 196.60614 -3311.6406 671.05158 -3982.6922 712.16908 17679.665 -22376.447 309.23612 -218.41111 10826.171 1.0088596 + 56000 200.37663 -3398.1098 642.81524 -4040.9251 706.60465 17630.424 -22379.991 296.22417 -703.06692 10771.683 1.0139629 + 57000 204.19549 -3359.4295 623.29687 -3982.7264 704.83002 17685.919 -22375.638 287.22965 -788.03534 10957.748 0.99674554 + 58000 207.86653 -3371.1778 644.64781 -4015.8257 748.55802 17613.454 -22380.266 297.06866 57.332742 10848.991 1.0067375 + 59000 211.70945 -3358.8045 666.23377 -4025.0383 772.3906 17577.957 -22379.394 307.01597 506.80097 10913.244 1.0008103 +SHAKE stats (type/ave/delta/count) on step 60000 + 3 2.00005 5.67617e-06 1080 + 4 328.410 0.000692287 360 + 60000 215.54112 -3366.8669 649.39668 -4016.2636 710.64038 17645.064 -22375.611 299.25704 -808.32744 10868.45 1.0049351 + 61000 219.21569 -3412.5307 629.26358 -4041.7943 709.09426 17624.123 -22378.353 289.97925 -1168.8803 10993.651 0.99349043 + 62000 222.91037 -3401.4371 610.9328 -4012.3699 740.74734 17619.798 -22375.272 281.532 -334.96944 10991.044 0.99372603 + 63000 226.5639 -3412.3409 635.15198 -4047.4929 739.99129 17588.447 -22378.429 292.69275 -600.45062 10792.966 1.0119634 + 64000 230.19002 -3389.5987 659.57495 -4049.1737 795.85045 17524.924 -22373.477 303.94743 351.11741 10910.862 1.0010288 + 65000 233.77247 -3401.518 643.26122 -4044.7792 790.95668 17542.799 -22380.672 296.42968 337.517 10982.082 0.99453699 + 66000 237.41572 -3407.9513 650.65798 -4058.6092 746.44013 17571.769 -22379.182 299.83828 -397.21193 10728.607 1.018034 + 67000 240.99725 -3376.7065 643.19488 -4019.9014 780.80667 17574.77 -22378.839 296.39911 307.81084 10925.477 0.9996897 + 68000 244.59492 -3367.4931 688.93002 -4056.4232 790.80018 17530.18 -22380.227 317.47493 643.06351 10875.497 1.0042839 + 69000 248.25855 -3362.244 640.76345 -4003.0074 747.92033 17621.621 -22375.386 295.27865 -331.64783 11148.561 0.9796858 +SHAKE stats (type/ave/delta/count) on step 70000 + 3 2.00025 7.81146e-06 1080 + 4 328.410 0.00100826 360 + 70000 251.90028 -3370.1054 648.06037 -4018.1658 744.08094 17610.49 -22375.52 298.64124 -508.14764 11021.814 0.99095188 + 71000 255.49373 -3391.8157 657.77704 -4049.5927 763.8115 17559.735 -22375.62 303.11891 485.25988 10512.407 1.038971 + 72000 259.26903 -3404.8878 652.56093 -4057.4488 715.31557 17600.486 -22375.754 300.7152 -1008.9228 10952.785 0.99719726 + 73000 263.05496 -3355.597 694.37147 -4049.9685 751.00592 17576.803 -22379.522 319.98247 -4.2080138 10755.942 1.0154468 + 74000 266.45452 -3331.7908 617.29595 -3949.0867 745.94255 17676.272 -22375.473 284.46428 214.3138 10935.303 0.99879139 + 75000 270.32255 -3360.2234 682.03599 -4042.2594 743.68511 17585.049 -22373.664 314.298 244.8222 10545.704 1.0356907 + 76000 274.18356 -3379.121 665.3117 -4044.4327 753.10846 17579.83 -22379.971 306.59105 -541.49077 11207.624 0.97452292 + 77000 277.99523 -3394.6646 662.80024 -4057.4649 775.248 17542.037 -22377.143 305.43372 178.9607 10866.338 1.0051305 + 78000 281.80976 -3388.1043 651.22227 -4039.3265 728.7422 17600.462 -22371.084 300.09832 -729.2423 10834.679 1.0080674 + 79000 285.65619 -3402.0454 638.58769 -4040.6331 788.87319 17544.439 -22377.152 294.27601 664.23627 10785.538 1.0126603 +SHAKE stats (type/ave/delta/count) on step 80000 + 3 1.99999 1.55680e-05 1080 + 4 328.410 0.00110835 360 + 80000 289.37106 -3366.3727 653.23448 -4019.6072 771.50151 17578.362 -22372.112 301.02559 999.73239 10552.329 1.0350404 + 81000 293.09028 -3353.0909 655.69832 -4008.7893 759.1104 17609.743 -22380.507 302.16099 644.46222 10759.598 1.0151017 + 82000 296.81559 -3389.3085 675.29271 -4064.6012 779.39154 17528.195 -22375.408 311.19053 19.99979 10885.322 1.0033774 + 83000 300.40678 -3300.4176 654.06311 -3954.4807 787.59453 17630.089 -22375.971 301.40744 1354.945 10840.047 1.0075683 + 84000 304.05228 -3294.6863 665.39203 -3960.0783 778.03644 17635.977 -22377.329 306.62807 1414.925 10726.318 1.0182513 + 85000 307.73198 -3314.2974 693.66251 -4007.9599 753.57046 17611.08 -22375.824 319.65577 187.51904 10938.572 0.99849293 + 86000 311.3348 -3384.105 663.30072 -4047.4057 790.25221 17533.082 -22375.887 305.66435 617.23314 10908.601 1.0012363 + 87000 314.93983 -3329.6751 667.89891 -3997.574 748.98833 17624.358 -22376.185 307.7833 -229.52688 11119.507 0.98224557 + 88000 318.53439 -3315.6431 683.04258 -3998.6857 741.89151 17632.706 -22375.752 314.76185 52.680187 10892.915 1.0026781 + 89000 322.2235 -3408.2798 644.10589 -4052.3857 696.01018 17627.312 -22379.471 296.81892 -1460.2161 10942.45 0.9981391 +SHAKE stats (type/ave/delta/count) on step 90000 + 3 1.99993 5.14411e-06 1080 + 4 328.410 0.000408463 360 + 90000 325.87922 -3424.165 617.14923 -4041.3143 749.37733 17576.73 -22373.2 284.39667 -367.41295 10889.67 1.0029769 + 91000 329.56134 -3410.4013 646.54964 -4056.9509 775.81464 17537.594 -22374.281 297.94506 -81.728586 10890.902 1.0028634 + 92000 333.16917 -3409.1564 649.35023 -4058.5067 762.33262 17554.104 -22378.283 299.23564 -249.08483 11051.629 0.98827842 + 93000 336.81677 -3346.8764 664.29453 -4011.1709 718.49713 17641.695 -22376.024 306.12232 -667.71028 10883.286 1.0035652 + 94000 340.71617 -3326.6017 672.80979 -3999.4115 750.6677 17621.736 -22376.02 310.04635 255.18567 10782.278 1.0129665 + 95000 344.32858 -3349.4588 669.12757 -4018.5864 735.86753 17618.419 -22378.163 308.3495 -557.17625 11074.104 0.98627272 + 96000 347.85067 -3366.6253 664.54768 -4031.173 741.70716 17600.401 -22377.6 306.23898 -329.20266 10918.07 1.0003679 + 97000 350.98739 -3418.1216 629.35956 -4047.4812 768.67331 17558.15 -22378.288 290.02347 -534.24148 11202.376 0.97497946 + 98000 354.39074 -3392.2834 649.10565 -4041.389 778.7032 17551.471 -22375.83 299.12293 150.46494 10947.966 0.99763619 + 99000 357.84422 -3417.1371 645.41087 -4062.548 743.8755 17567.754 -22377.864 297.42029 -926.7285 11099.593 0.98400785 +SHAKE stats (type/ave/delta/count) on step 100000 + 3 2.00012 1.62712e-05 1080 + 4 328.410 0.00106397 360 + 100000 361.29783 -3401.1212 631.50137 -4032.6226 762.73351 17574.306 -22374.058 291.01047 -47.6616 10903.903 1.0016677 + 101000 364.79466 -3402.1675 670.43308 -4072.6006 769.47243 17533.589 -22378.229 308.9511 -62.987339 10853.522 1.0063173 + 102000 368.49733 -3373.1415 678.35073 -4051.4922 784.47008 17538.358 -22378.2 312.59974 298.29205 10916.324 1.0005279 + 103000 372.28854 -3383.6899 659.20858 -4042.8985 795.80242 17532.421 -22376.547 303.7786 631.30714 10932.19 0.99907585 + 104000 376.14174 -3355.1759 629.99146 -3985.1674 744.30903 17644.987 -22377.38 290.31467 509.92971 10823.864 1.0090746 + 105000 379.9604 -3416.2796 645.83262 -4062.1122 757.38905 17551.9 -22374.624 297.61464 37.630681 10772.838 1.0138542 + 106000 383.6461 -3387.4204 657.03418 -4044.4546 772.00755 17562.374 -22380.647 302.77658 213.04019 10891.31 1.0028258 + 107000 387.27003 -3387.518 649.74665 -4037.2646 840.27546 17495.306 -22375.856 299.41832 1381.6757 10941.416 0.99823341 + 108000 390.82396 -3344.8205 672.94479 -4017.7653 721.20553 17632.685 -22375.967 310.10856 -590.96655 10994.85 0.99338203 + 109000 394.42585 -3336.8756 687.27308 -4024.1487 727.46283 17625.785 -22379.776 316.71137 -505.76523 10991.3 0.99370294 +SHAKE stats (type/ave/delta/count) on step 110000 + 3 1.99990 3.93033e-06 1080 + 4 328.410 0.000377081 360 + 110000 398.05709 -3406.5074 636.54555 -4043.0529 739.77445 17590.698 -22377.836 293.33495 -192.24154 10780.669 1.0131177 + 111000 401.70627 -3361.6098 646.69436 -4008.3041 771.96426 17592.8 -22375.497 298.01175 422.28085 10787.244 1.0125002 + 112000 405.3576 -3372.6737 676.05335 -4048.7271 776.62316 17548.578 -22376.284 311.54106 -2.7859451 11101.744 0.98381724 + 113000 409.0085 -3459.265 654.13161 -4113.3966 785.75926 17477.281 -22380.182 301.43901 -259.23808 10922.742 0.99994 + 114000 412.64276 -3399.43 609.29489 -4008.7249 700.43978 17663.902 -22375.907 280.77721 -1199.6105 10980.091 0.99471731 + 115000 416.25349 -3357.6272 671.08403 -4028.7112 773.98412 17568.917 -22373.86 309.25108 172.80033 10982.807 0.99447135 + 116000 419.79018 -3383.3047 632.91502 -4016.2197 732.04534 17626.166 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293.77489 -234.68143 10694.887 1.0212438 + 147000 531.19409 -3394.0193 632.77732 -4026.7967 770.46043 17576.915 -22377.499 291.59846 424.79573 10821.39 1.0093054 + 148000 534.8362 -3454.2235 625.58836 -4079.8119 769.80674 17527.728 -22380.493 288.28562 173.17141 10666.895 1.0239237 + 149000 538.45789 -3382.6939 655.21391 -4037.9078 758.51054 17575.568 -22374.648 301.93776 226.91332 10744.634 1.0165155 +SHAKE stats (type/ave/delta/count) on step 150000 + 3 1.99999 5.12655e-06 1080 + 4 328.410 0.000401962 360 + 150000 542.10492 -3231.1078 665.68235 -3896.7902 717.53604 17752.009 -22370.166 306.76186 914.76336 10786.969 1.012526 + 151000 545.78286 -3400.7073 634.22775 -4034.935 763.1033 17573.606 -22374.717 292.26685 11.661207 10841.54 1.0074294 + 152000 549.56096 -3407.4423 638.66689 -4046.1092 801.69794 17528.051 -22377.402 294.31251 873.55536 10754.417 1.0155907 + 153000 553.20038 -3420.2052 625.0661 -4045.2712 760.29064 17566.296 -22374.214 288.04495 73.177588 10805.147 1.0108226 + 154000 556.90684 -3402.3852 631.52113 -4033.9064 776.27306 17561.496 -22376.006 291.01958 576.27661 10913.836 1.000756 + 155000 560.63352 -3387.9858 650.6158 -4038.6016 754.02522 17582.5 -22378.834 299.81884 -340.77731 10984.596 0.9943094 + 156000 564.35885 -3425.5941 623.2073 -4048.8014 699.91972 17624.675 -22375.776 287.18837 -1285.772 10950.903 0.99736862 + 157000 568.0613 -3368.2945 643.33513 -4011.6296 748.002 17616.299 -22379.293 296.46374 609.42786 10578.667 1.0324634 + 158000 571.71323 -3407.5051 645.54721 -4053.0523 749.50891 17572.421 -22377.815 297.48312 -195.21399 10807.232 1.0106276 + 159000 575.42375 -3386.2723 636.28825 -4022.5605 753.68152 17601.144 -22380.255 293.21638 -258.32456 10950.321 0.99742165 +SHAKE stats (type/ave/delta/count) on step 160000 + 3 1.99985 4.27772e-06 1080 + 4 328.410 0.000389628 360 + 160000 579.02957 -3340.1578 661.25704 -4001.4149 743.05802 17627.604 -22374.669 304.72257 219.87521 10736.858 1.0172517 + 161000 582.73354 -3357.6127 653.68336 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0.99018914 + 177000 641.67152 -3323.2433 658.4151 -3981.6584 759.90462 17629.8 -22373.769 303.41294 268.651 10911.217 1.0009962 + 178000 645.26687 -3446.9107 632.56764 -4079.4783 768.55426 17528.149 -22379.305 291.50183 -50.753923 10776.206 1.0135373 + 179000 648.92298 -3436.7046 608.01463 -4044.7192 769.20067 17562.566 -22378.934 280.18724 580.97622 10578.776 1.0324527 +SHAKE stats (type/ave/delta/count) on step 180000 + 3 2.00011 4.15297e-06 1080 + 4 328.410 0.000370853 360 + 180000 652.62728 -3459.75 623.99811 -4083.7481 794.6521 17497.239 -22379.173 287.5528 665.67571 10674.144 1.0232283 + 181000 656.2901 -3396.3369 654.15059 -4050.4875 768.05658 17551.836 -22374.316 301.44776 35.534861 10715.963 1.0192353 + 182000 659.94489 -3338.1314 711.19517 -4049.3266 789.81753 17534.068 -22377.949 327.73522 671.29786 10891.456 1.0028123 + 183000 663.60581 -3347.8967 664.85324 -4012.7499 739.30861 17620.815 -22375.99 306.37978 -230.39639 10933.848 0.99892435 + 184000 667.27942 -3337.0265 670.429 -4007.4555 756.91402 17611.699 -22379.195 308.94922 -28.53677 11051.799 0.98826322 + 185000 670.94682 -3410.2647 617.97355 -4028.2383 776.33189 17568.675 -22376.198 284.77654 422.76947 10774.037 1.0137414 + 186000 674.6304 -3371.5881 679.6005 -4051.1886 755.36041 17564.105 -22374.758 313.17566 -119.86328 10879.477 1.0039165 + 187000 678.33945 -3362.0423 664.68239 -4026.7247 734.25108 17610.885 -22375.287 306.30105 -226.84357 10878.114 1.0040423 + 188000 682.0418 -3367.25 643.75453 -4011.0045 692.20189 17673.204 -22379.528 296.65701 -1059.422 10947.412 0.99768668 + 189000 685.74172 -3386.003 631.71169 -4017.7147 746.14317 17611.568 -22379.846 291.10739 -375.42049 10999.574 0.99295544 +SHAKE stats (type/ave/delta/count) on step 190000 + 3 2.00002 3.86261e-06 1080 + 4 328.410 0.000341232 360 + 190000 689.44148 -3285.6619 671.81268 -3957.4746 752.547 17663.001 -22377.618 309.58686 307.20299 11108.51 0.98321802 + 191000 692.98528 -3329.8881 675.30674 -4005.1949 733.78295 17633.163 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207000 743.86814 -3444.8879 633.22562 -4078.1135 765.58273 17527.909 -22376.129 291.80505 -718.20321 10955.696 0.99693229 + 208000 746.62764 -3351.3061 673.85493 -4025.161 709.30871 17637.221 -22375.617 310.52797 -474.49466 10845.197 1.0070897 + 209000 748.8693 -3352.4561 654.72366 -4007.1798 801.49463 17565.6 -22376.875 301.71184 994.65732 11125.635 0.98170458 +SHAKE stats (type/ave/delta/count) on step 210000 + 3 2.00000 3.60858e-06 1080 + 4 328.410 0.000382070 360 + 210000 751.77733 -3394.4342 632.64962 -4027.0838 767.15424 17582.474 -22381.034 291.53961 105.83741 10825.668 1.0089065 + 211000 755.16773 -3362.8409 654.8463 -4017.6872 728.52582 17625.265 -22373.935 301.76835 -493.6754 10978.425 0.99486827 + 212000 757.69052 -3367.5371 661.2783 -4028.8154 726.20083 17620.283 -22378.175 304.73237 -495.22204 10983.343 0.99442277 + 213000 759.96833 -3404.384 662.26857 -4066.6525 783.06829 17525.652 -22377.818 305.18871 424.68089 10870.716 1.0047256 + 214000 762.75509 -3358.66 658.29003 -4016.9501 796.40404 17557.488 -22374.717 303.35531 721.64567 10878.739 1.0039847 + 215000 765.87228 -3307.4041 648.28962 -3955.6937 761.05722 17656.989 -22376.547 298.74689 402.19829 11142.153 0.98024918 + 216000 768.98738 -3400.3687 632.33788 -4032.7065 783.32489 17556.01 -22375.19 291.39595 1280.0655 10608 1.0296085 + 217000 772.36656 -3399.9266 635.21743 -4035.1441 781.83152 17554.846 -22373.976 292.72292 582.08478 10878.152 1.0040388 + 218000 775.96672 -3336.5376 647.15269 -3983.6903 775.92498 17614.83 -22378.937 298.22296 693.57426 10771.98 1.013935 + 219000 779.46205 -3397.8912 651.984 -4049.8751 786.78411 17537.885 -22377.551 300.44934 211.91162 10755.545 1.0154843 +SHAKE stats (type/ave/delta/count) on step 220000 + 3 2.00004 7.04245e-06 1080 + 4 328.410 0.000511745 360 + 220000 782.9801 -3368.2247 679.38096 -4047.6057 776.67626 17549.65 -22376.303 313.0745 670.09931 10751.072 1.0159068 + 221000 786.42958 -3389.6342 647.82571 -4037.4599 743.85826 17594.99 -22380.191 298.53311 310.82898 10729.662 1.0179339 + 222000 789.92525 -3377.6173 664.34281 -4041.9602 763.32466 17566.856 -22375.513 306.14457 434.23705 10666.302 1.0239807 + 223000 793.4642 -3411.4704 649.69462 -4061.165 760.94528 17552.661 -22379.246 299.39434 -661.84452 11021.87 0.99094677 + 224000 797.01546 -3361.6114 649.05642 -4010.6678 718.52851 17647.84 -22379.293 299.10025 -1063.5649 11149.537 0.97960006 + 225000 800.58172 -3380.5202 655.87651 -4036.3968 744.97225 17592.598 -22378.252 302.2431 21.775209 10761.375 1.0149341 + 226000 804.10539 -3360.6203 662.02242 -4022.6427 715.0826 17633.31 -22373.463 305.07528 -1230.9479 11070.804 0.98656676 + 227000 807.69821 -3439.437 642.16329 -4081.6003 808.94983 17483.148 -22376.04 295.92373 192.24205 11004.264 0.99253222 + 228000 811.24065 -3363.2147 651.74362 -4014.9583 765.4419 17589.005 -22374.256 300.33857 558.32931 10926.161 0.99962715 + 229000 814.79956 -3432.681 619.4506 -4052.1316 748.32752 17573.483 -22376.744 285.4572 -319.05084 10979.347 0.99478473 +SHAKE stats (type/ave/delta/count) on step 230000 + 3 2.00013 3.92954e-06 1080 + 4 328.410 0.000433522 360 + 230000 818.30767 -3435.5313 590.48376 -4026.015 741.14544 17607.886 -22377.157 272.10861 -266.62033 10739.351 1.0170155 + 231000 821.80273 -3367.7499 641.9471 -4009.697 749.81378 17615.741 -22377.82 295.8241 119.80785 10838.827 1.0076816 + 232000 825.30766 -3371.0482 650.26371 -4021.3119 857.91812 17495.975 -22378.632 299.65659 2298.5178 10922.277 0.99998257 + 233000 828.80497 -3427.4111 619.39964 -4046.8108 776.47989 17549.396 -22376.82 285.43371 156.03247 10848.441 1.0067886 + 234000 832.33965 -3344.3935 692.31604 -4036.7096 859.18482 17472.124 -22370.481 319.03528 1865.7103 10877.027 1.0041427 + 235000 835.82589 -3395.8106 626.00359 -4021.8142 738.9671 17609.331 -22376.494 288.47697 -399.81497 10809.384 1.0104264 + 236000 839.32159 -3364.1167 651.7602 -4015.8769 746.01713 17610.527 -22377 300.34621 403.74026 10721.742 1.0186859 + 237000 842.80748 -3370.6517 669.2116 -4039.8633 775.53929 17558.799 -22377.949 308.38822 628.17268 10739.251 1.017025 + 238000 846.2729 -3361.5653 641.31852 -4002.8838 803.71026 17567.158 -22376.928 295.53444 1122.92 10852.417 1.0064197 + 239000 849.90809 -3348.7369 665.28117 -4014.018 761.11044 17599.389 -22378.539 306.57699 273.89534 10771.018 1.0140255 +SHAKE stats (type/ave/delta/count) on step 240000 + 3 2.00014 4.97195e-06 1080 + 4 328.410 0.000691942 360 + 240000 853.57069 -3397.2707 653.32219 -4050.5929 796.22058 17527.862 -22378.746 301.06601 994.9487 10757.654 1.0152852 + 241000 857.21367 -3419.0136 654.24962 -4073.2632 722.85864 17578.498 -22377.646 301.49339 -952.6091 10724.138 1.0184583 + 242000 860.83165 -3292.0021 694.99014 -3986.9922 723.46451 17656.617 -22372.087 320.26757 -85.678368 10674.766 1.0231687 + 243000 864.4471 -3359.6676 644.79455 -4004.4621 718.05921 17649.07 -22374.9 297.13628 -479.03857 10917.674 1.0004042 + 244000 868.03626 -3387.7892 644.35503 -4032.1442 772.44802 17567.873 -22376.018 296.93374 500.93395 10644.86 1.0260433 + 245000 871.67927 -3401.6841 622.81905 -4024.5031 725.39395 17622.638 -22376.587 287.00945 -589.85257 10748.166 1.0161814 + 246000 875.34593 -3365.3862 686.40162 -4051.7879 791.40524 17530.357 -22378.94 316.30978 785.78022 10822.258 1.0092244 + 247000 879.09694 -3358.5968 662.13539 -4020.7322 711.71143 17642.435 -22379.255 305.12734 -869.17535 10861.101 1.0056151 + 248000 882.80982 -3293.2133 686.79621 -3980.0095 697.5132 17693.684 -22376.682 316.49162 -442.717 10794.139 1.0118534 + 249000 886.55199 -3397.0061 616.39201 -4013.3981 784.99757 17573.227 -22375.681 284.04773 1004.6421 10737.007 1.0172376 +SHAKE stats (type/ave/delta/count) on step 250000 + 3 1.99987 9.95189e-06 1080 + 4 328.410 0.000791157 360 + 250000 890.02338 -3313.4103 679.74155 -3993.1518 721.95618 17661.029 -22378.994 313.24066 -323.74424 10916.533 1.0005087 + 251000 893.54341 -3382.093 669.95681 -4052.0498 762.23641 17558.133 -22376.139 308.73163 183.74221 10623.976 1.0280601 + 252000 897.2484 -3394.0593 674.23031 -4068.2896 767.92805 17537.352 -22378.888 310.70096 77.097898 10647.461 1.0257926 + 253000 900.92535 -3386.3888 637.4484 -4023.8372 755.72554 17595.128 -22377.913 293.751 -97.360045 10906.205 1.0014563 + 254000 904.59329 -3373.8984 629.81738 -4003.7158 765.10311 17607.534 -22380.096 290.23445 42.542287 11095.156 0.98440133 + 255000 908.19548 -3390.2347 638.97093 -4029.2056 778.18364 17568.133 -22378.838 294.45262 340.75928 10759.78 1.0150846 + 256000 911.90315 -3306.8296 661.70239 -3968.532 747.42801 17655.494 -22374.809 304.9278 645.15799 10712.06 1.0196066 + 257000 915.5485 -3396.721 648.26897 -4044.99 790.83613 17535.097 -22376.469 298.73737 1110.5154 10613 1.0291234 + 258000 919.17035 -3361.2778 669.39032 -4030.6681 718.03316 17623.669 -22376.794 308.47058 -728.46892 11003.224 0.99262604 + 259000 922.84811 -3400.2888 675.53968 -4075.8285 769.93996 17530.907 -22380.479 311.30434 113.61692 10828.973 1.0085986 +SHAKE stats (type/ave/delta/count) on step 260000 + 3 1.99989 4.16809e-06 1080 + 4 328.410 0.000373173 360 + 260000 926.58148 -3426.0851 642.65821 -4068.7434 777.25731 17527.185 -22377.275 296.1518 468.01925 10734.007 1.0175219 + 261000 930.29253 -3376.6886 662.15262 -4038.8412 752.57906 17581.475 -22376.102 305.13528 50.047658 10692.617 1.0214606 + 262000 933.37942 -3340.141 645.54027 -3985.6813 725.4287 17662.199 -22377.346 297.47992 -349.79675 10811.24 1.0102529 + 263000 937.08633 -3336.4993 641.22612 -3977.7254 737.31603 17659.509 -22377.487 295.49186 124.26844 10700.211 1.0207356 + 264000 940.75975 -3401.0883 644.2147 -4045.303 721.64913 17606.037 -22376.874 296.86907 -562.75682 10842.306 1.0073583 + 265000 944.39737 -3332.2229 639.67829 -3971.9012 752.22326 17647.531 -22375.419 294.77858 176.92715 11014.121 0.99164394 + 266000 947.99931 -3326.2367 684.25072 -4010.4875 720.87747 17644.067 -22378.119 315.3186 -891.27001 11018.683 0.99123338 + 267000 951.65201 -3423.0997 630.53005 -4053.6297 730.38281 17592.103 -22378.193 290.56286 -1170.5748 11068.804 0.98674497 + 268000 955.39486 -3364.2356 653.12158 -4017.3571 694.50724 17663.213 -22377.593 300.97356 -728.52863 10680.001 1.0226672 + 269000 959.13758 -3379.173 642.41127 -4021.5842 712.02877 17641.586 -22377.767 296.038 -1087.3795 11047.491 0.98864866 +SHAKE stats (type/ave/delta/count) on step 270000 + 3 2.00018 6.28217e-06 1080 + 4 328.410 0.000814487 360 + 270000 962.74577 -3352.2226 662.68657 -4014.9092 776.11446 17579.072 -22374.403 305.38133 124.51388 10959.039 0.99662813 + 271000 966.5177 -3372.2142 661.62586 -4033.8401 784.2197 17560.216 -22380.235 304.89254 711.21672 10777.322 1.0134323 + 272000 970.22177 -3370.1677 649.07565 -4019.2434 746.37478 17607.386 -22376.24 299.10911 -84.737261 10866.863 1.0050819 + 273000 973.90257 -3360.7078 646.50089 -4007.2087 766.65423 17595.43 -22375.508 297.9226 206.97491 10928.579 0.99940594 + 274000 977.48565 -3329.8649 649.32683 -3979.1917 802.29651 17592.102 -22376.606 299.22486 1196.3812 11002.953 0.99265048 + 275000 981.13079 -3363.037 645.91014 -4008.9471 700.93873 17660.561 -22378.127 297.65037 -745.00138 10717.24 1.0191138 + 276000 984.74432 -3420.2688 678.8255 -4099.0943 747.1014 17529.496 -22378.52 312.81853 -547.53402 10768.182 1.0142926 + 277000 988.38619 -3395.811 651.78603 -4047.597 799.24988 17528.18 -22379.137 300.35811 1029.4057 10805.888 1.0107533 + 278000 992.02736 -3360.2204 634.94252 -3995.1629 785.97511 17590.692 -22377.509 292.59623 740.22376 10948.071 0.99762663 + 279000 995.68993 -3370.121 654.89813 -4025.0191 771.25469 17580.95 -22379.571 301.79224 220.38787 10919.547 1.0002326 +SHAKE stats (type/ave/delta/count) on step 280000 + 3 2.00001 9.81931e-06 1080 + 4 328.410 0.00102413 360 + 280000 999.37451 -3343.7385 675.15236 -4018.8908 746.92941 17604.324 -22375.15 311.12586 298.19915 10673.286 1.0233106 + 281000 1003.1801 -3348.0065 659.28221 -4007.2887 732.56708 17632.105 -22375.072 303.81253 -346.01886 10996.373 0.99324451 + 282000 1006.9361 -3372.7338 633.43226 -4006.1661 734.42995 17631.38 -22375.965 291.90027 -359.31674 10759.314 1.0151286 + 283000 1010.6797 -3306.8379 708.88481 -4015.7227 757.32585 17602.499 -22377.924 326.67056 288.98959 10836.428 1.0079047 + 284000 1014.4083 -3391.5084 632.91415 -4024.4226 745.98719 17603.369 -22377.965 291.66151 65.192578 10732.783 1.0176379 + 285000 1018.1729 -3402.6859 645.56017 -4048.2461 736.79502 17587.697 -22375.737 297.48909 -356.11342 10746.354 1.0163528 + 286000 1021.8324 -3403.0544 639.61281 -4042.6672 752.58732 17578.248 -22377.043 294.74841 -239.50139 10941.759 0.99820207 + 287000 1025.568 -3393.5936 657.61596 -4051.2095 745.4259 17578.202 -22379.003 303.04468 -465.77853 10864.775 1.005275 + 288000 1029.3303 -3401.641 658.6776 -4060.3186 812.39625 17500.985 -22377.038 303.53391 1163.5542 10748.464 1.0161533 + 289000 1033.0049 -3419.541 629.3869 -4048.9279 783.66297 17543.418 -22378.652 290.03608 415.56404 10850.042 1.00664 +SHAKE stats (type/ave/delta/count) on step 290000 + 3 1.99994 9.12695e-06 1080 + 4 328.410 0.000994991 360 + 290000 1036.6266 -3367.0977 646.20805 -4013.3057 837.24213 17520.583 -22375.58 297.78765 1538.1653 10868.261 1.0049526 + 291000 1040.3078 -3366.5415 682.11638 -4048.6579 822.68361 17498.082 -22373.489 314.33504 1443.7383 10800.669 1.0112417 + 292000 1043.8015 -3347.083 638.70013 -3985.7831 752.59497 17629.489 -22370.688 294.32783 -171.73563 11012.421 0.99179709 + 293000 1047.3275 -3346.3997 656.37635 -4002.7761 724.54177 17645.121 -22376.071 302.47344 -459.5021 10897.121 1.002291 + 294000 1050.4596 -3380.1667 638.6045 -4018.7712 786.59694 17571.904 -22380.063 294.28376 1304.1514 10614.471 1.0289808 + 295000 1053.5246 -3307.6418 648.24806 -3955.8898 708.45716 17707.973 -22375.936 298.72773 -429.44894 11084.907 0.98531154 + 296000 1057.0097 -3416.8481 630.68795 -4047.5361 748.06823 17576.848 -22375.81 290.63563 -276.85657 10817.06 1.0097093 + 297000 1060.4543 -3335.87 659.73464 -3995.6046 727.21902 17643.61 -22370.682 304.02101 -486.7878 11033.769 0.98987815 + 298000 1063.6184 -3400.3153 674.75885 -4075.0741 816.45098 17481.826 -22377.709 310.94452 983.18274 10829.356 1.0085629 + 299000 1066.7904 -3396.9885 636.94554 -4033.9341 794.96535 17545.949 -22379.579 293.51927 883.66399 10716.315 1.0192017 +SHAKE stats (type/ave/delta/count) on step 300000 + 3 1.99973 3.78176e-06 1080 + 4 328.410 0.000352733 360 + 300000 1069.1519 -3328.0877 624.37356 -3952.4613 757.12418 17660.061 -22374.956 287.72581 628.53272 10869.968 1.0047948 + 301000 1072.6421 -3409.7493 640.41256 -4050.1619 797.71438 17524.746 -22376.932 295.11695 678.02909 10984.991 0.99427359 + 302000 1076.1591 -3404.1638 640.88923 -4045.0531 734.81238 17594.277 -22378.621 295.33661 -364.41524 10724.136 1.0184584 + 303000 1079.7796 -3389.0095 632.82572 -4021.8352 801.60874 17548.593 -22376.142 291.62076 1081.0495 10817.385 1.009679 + 304000 1083.3921 -3392.0292 619.59813 -4011.6273 712.90021 17648.41 -22377.316 285.52518 -957.60607 11184.629 0.97652656 + 305000 1086.411 -3357.8343 669.23714 -4027.0715 798.02823 17545.719 -22376.707 308.39999 911.92436 10861.381 1.0055891 + 306000 1090.1429 -3321.4422 681.03799 -4002.4802 758.14075 17613.459 -22379.172 313.83809 427.35674 10723.76 1.0184942 + 307000 1093.9487 -3378.03 646.28661 -4024.3166 766.77302 17579.852 -22378.3 297.82385 164.31575 11022.02 0.99093334 + 308000 1097.6782 -3383.3921 666.23022 -4049.6223 804.77241 17520.887 -22378.725 307.01433 1256.9123 10719.489 1.0188999 + 309000 1101.3133 -3367.8384 667.05021 -4034.8886 723.73421 17609.6 -22373.694 307.3922 -1093.8397 10859.904 1.0057259 +SHAKE stats (type/ave/delta/count) on step 310000 + 3 1.99994 8.58720e-06 1080 + 4 328.410 0.00102266 360 + 310000 1105.0333 -3438.2765 646.01765 -4084.2942 789.9833 17498.31 -22375.331 297.69991 220.48676 10742.627 1.0167054 + 311000 1108.7462 -3389.0884 658.41335 -4047.5017 768.78143 17553.541 -22373.585 303.41214 172.77626 10771.13 1.014015 + 312000 1112.597 -3343.6927 678.58957 -4022.2822 778.96953 17570.805 -22378.309 312.7098 327.25137 10885.66 1.0033463 + 313000 1116.2976 -3381.2541 664.02916 -4045.2833 707.6485 17619.339 -22376.698 306.00003 -924.68346 10753.15 1.0157105 + 314000 1120.0253 -3444.4373 615.20189 -4059.6392 756.14622 17558.462 -22376.854 283.49929 -7.4866801 10775.397 1.0136134 + 315000 1123.8199 -3410.3658 619.77647 -4030.1422 725.0371 17615.393 -22376.405 285.60737 -607.05418 10824.645 1.0090018 + 316000 1127.6954 -3354.9947 657.89182 -4012.8865 749.2538 17609.754 -22374.83 303.1718 -253.7465 10909.62 1.0011428 + 317000 1131.4241 -3405.3228 677.47266 -4082.7954 827.37562 17464.716 -22377.682 312.19511 1301.6039 10637.165 1.0267855 + 318000 1135.1263 -3384.1447 631.81092 -4015.9556 744.78355 17614.905 -22379.315 291.15312 -116.39496 10757.855 1.0152662 + 319000 1138.764 -3346.2949 631.57301 -3977.8679 706.28485 17690.676 -22377.054 291.04348 -862.09034 11120.675 0.98214245 +SHAKE stats (type/ave/delta/count) on step 320000 + 3 1.99996 5.66678e-06 1080 + 4 328.410 0.000662807 360 + 320000 1142.3977 -3434.1415 624.60721 -4058.7487 744.54 17570.993 -22379.197 287.83348 -384.59384 10771.46 1.0139839 + 321000 1146.0498 -3371.0202 678.23209 -4049.2523 759.75612 17563.046 -22376.287 312.54507 -299.38022 10998.808 0.99302457 + 322000 1149.6723 -3349.0045 659.47124 -4008.4758 734.60278 17627.71 -22377.431 303.89964 297.14966 10749.575 1.0160482 + 323000 1153.2794 -3383.4538 639.73245 -4023.1863 740.05645 17609.408 -22376.072 294.80354 -563.06267 11000.841 0.99284112 + 324000 1156.8825 -3348.6108 663.2033 -4011.8141 710.15903 17652.965 -22378.631 305.61946 -804.33044 10973.542 0.99531095 + 325000 1160.4921 -3394.366 632.01216 -4026.3782 806.92565 17539.613 -22377.615 291.24585 1392.2083 10797.813 1.0115092 + 326000 1164.1709 -3394.6014 651.00047 -4045.6019 755.52513 17568.083 -22374.323 299.99611 -235.9732 10938.807 0.99847145 + 327000 1167.8671 -3361.8069 658.11566 -4019.9226 776.50068 17578.675 -22378.17 303.27495 818.90026 10702.994 1.0204703 + 328000 1171.5598 -3373.2416 665.6491 -4038.8907 734.43403 17601.617 -22378.283 306.74654 -855.62397 11026.012 0.99057458 + 329000 1175.228 -3360.3226 665.88522 -4026.2078 758.32284 17590.75 -22378.483 306.85535 200.35987 10809.22 1.0104417 +SHAKE stats (type/ave/delta/count) on step 330000 + 3 2.00014 5.00204e-06 1080 + 4 328.410 0.000417154 360 + 330000 1178.9267 -3366.6042 658.0826 -4024.6868 758.90487 17591.992 -22377.866 303.25972 206.71836 10872.161 1.0045921 + 331000 1182.5287 -3330.11 688.68578 -4018.7957 752.19592 17605.621 -22378.934 317.36237 139.86664 10804.57 1.0108766 + 332000 1186.019 -3368.1289 635.28878 -4003.4177 771.75612 17597.281 -22376.985 292.7558 572.47262 10768.164 1.0142943 + 333000 1189.6995 -3383.7162 641.25599 -4024.9722 730.52241 17616.214 -22375.249 295.50563 -117.89835 10633.499 1.0271395 + 334000 1193.3841 -3329.656 654.78072 -3984.4367 661.57631 17723.987 -22377.596 301.73814 -1515.0502 10755.565 1.0154824 + 335000 1197.0761 -3342.998 671.96283 -4014.9608 741.43168 17617.233 -22378.397 309.65605 -235.73971 10963.013 0.9962669 + 336000 1200.735 -3425.1382 628.46141 -4053.5996 766.55908 17544.217 -22373.676 289.60959 326.16039 10672.53 1.0233831 + 337000 1204.3972 -3359.6798 638.66283 -3998.3426 716.08705 17656.336 -22376.364 294.31064 -757.59853 11183.955 0.97658534 + 338000 1208.0053 -3335.3913 658.40224 -3993.7935 747.41927 17627.812 -22374.781 303.40702 -340.48521 11092.692 0.98462003 + 339000 1211.7274 -3395.3319 633.78546 -4029.1173 680.68707 17665.751 -22379.367 292.06303 -1752.8057 10977.178 0.99498133 +SHAKE stats (type/ave/delta/count) on step 340000 + 3 1.99998 8.26960e-06 1080 + 4 328.410 0.000863398 360 + 340000 1215.3749 -3387.7079 637.90478 -4025.6127 735.0615 17610.171 -22374.174 293.96131 -549.16818 10986.369 0.99414892 + 341000 1219.049 -3353.7868 676.06219 -4029.849 705.94865 17637.432 -22377.775 311.54513 -1322.8322 11035.499 0.98972293 + 342000 1222.8567 -3309.9574 627.48293 -3937.4403 722.48576 17708.05 -22375.352 289.15868 -173.64187 10914.065 1.000735 + 343000 1226.575 -3355.7001 628.96034 -3984.6604 704.58364 17677.4 -22374.441 289.83951 -438.58756 10799.353 1.011365 + 344000 1230.2613 -3396.9243 639.66804 -4036.5924 749.00432 17588.611 -22379.012 294.77386 -120.83228 10878.98 1.0039624 + 345000 1234.1078 -3463.9323 613.98092 -4077.9132 794.34498 17498.469 -22376.347 282.93664 486.2665 10850.33 1.0066133 + 346000 1237.8092 -3456.0742 620.04655 -4076.1207 776.09179 17514.377 -22372.031 285.73183 -220.33959 10914.452 1.0006995 + 347000 1241.6159 -3415.457 664.01432 -4079.4713 800.01853 17494.209 -22376.439 305.99319 320.65256 10849.051 1.006732 + 348000 1244.9651 -3413.6875 627.9232 -4041.6107 791.79689 17536.129 -22374.878 289.36157 596.56577 10866.64 1.0051025 + 349000 1248.7112 -3365.5165 640.80821 -4006.3247 733.32459 17630.083 -22374.626 295.29928 -414.02401 10897.481 1.0022579 +SHAKE stats (type/ave/delta/count) on step 350000 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646.88819 -4052.9385 704.83712 17614.457 -22375.323 298.10107 -1111.0069 10874.904 1.0043387 + 449000 1609.9992 -3362.0406 632.72219 -3994.7627 772.75574 17604.169 -22375.722 291.57305 850.81249 10806.895 1.0106591 +SHAKE stats (type/ave/delta/count) on step 450000 + 3 2.00027 1.34315e-05 1080 + 4 328.410 0.00102992 360 + 450000 1613.696 -3341.9853 652.91056 -3994.8958 701.07327 17679.457 -22378.469 300.87632 -860.17837 10825.633 1.0089098 + 451000 1617.37 -3395.7632 633.43765 -4029.2009 733.85505 17609.046 -22375.141 291.90276 -215.92082 10670.624 1.0235659 + 452000 1621.0195 -3385.5604 643.0302 -4028.5906 761.09985 17583.317 -22378.701 296.32322 258.33473 10762.932 1.0147873 + 453000 1624.6748 -3409.2877 665.8657 -4075.1534 745.11649 17553.273 -22377.512 306.84635 -271.50844 10705.446 1.0202365 + 454000 1628.4212 -3362.3226 648.19985 -4010.5224 798.12498 17563.528 -22378.25 298.70552 1034.3322 10822.796 1.0091743 + 455000 1631.6904 -3411.908 657.75098 -4069.659 804.32236 17502.575 -22379.818 303.1069 663.60361 10918.175 1.0003583 + 456000 1635.0015 -3437.675 624.82336 -4062.4983 825.34152 17486.978 -22378.003 287.93309 1139.9128 10716.597 1.0191749 + 457000 1638.7091 -3414.8552 649.92664 -4064.7818 773.45899 17534.274 -22376.457 299.50126 -9.4348029 10885.287 1.0033807 + 458000 1642.3369 -3349.8924 639.42939 -3989.3218 713.71469 17669.505 -22377.261 294.66389 -803.3725 10775.277 1.0136247 + 459000 1646.0018 -3415.0102 668.88252 -4083.8928 722.2355 17566.874 -22377.978 308.23657 -1141.3983 10938.442 0.99850484 +SHAKE stats (type/ave/delta/count) on step 460000 + 3 2.00009 5.97895e-06 1080 + 4 328.410 0.000521429 360 + 460000 1649.6454 -3395.9801 656.88024 -4052.8604 730.54968 17588.073 -22375.689 302.70564 -675.03225 10736.526 1.0172832 + 461000 1653.2641 -3402.7866 658.73849 -4061.5251 765.2577 17547.097 -22377.85 303.56197 57.881575 10731.604 1.0177497 + 462000 1656.8943 -3372.8588 628.66907 -4001.5279 733.77751 17639.559 -22377.762 289.70528 -162.25009 10834.762 1.0080597 + 463000 1660.5339 -3309.1007 684.73763 -3993.8383 678.83741 17699.488 -22376.566 315.54297 -1063.7042 10955.838 0.9969193 + 464000 1664.2054 -3297.286 652.04453 -3949.3306 727.28958 17695.872 -22376.687 300.47724 205.75869 10923.651 0.99985683 + 465000 1667.8436 -3401.952 639.40044 -4041.3524 726.76695 17604.25 -22375.044 294.65055 -996.17702 11033.528 0.98989975 + 466000 1671.4132 -3347.4458 667.75952 -4015.2053 740.5005 17621.554 -22382.177 307.71907 41.745769 10778.044 1.0133645 + 467000 1675.0798 -3381.7091 650.35822 -4032.0674 747.53314 17593.081 -22378.454 299.70015 65.3386 10793.909 1.011875 + 468000 1678.742 -3408.775 675.31192 -4084.0869 777.72929 17513.308 -22377.597 311.19939 464.12227 10475.802 1.0426015 + 469000 1682.4479 -3379.4444 633.00977 -4012.4542 734.44827 17629.428 -22379.066 291.70558 9.5777792 10826.843 1.008797 +SHAKE stats (type/ave/delta/count) on step 470000 + 3 2.00001 7.20920e-06 1080 + 4 328.410 0.000695135 360 + 470000 1686.0915 -3419.1879 633.7132 -4052.9011 787.52431 17531.523 -22376.204 292.02973 562.59068 10796.037 1.0116756 + 471000 1689.7293 -3411.5583 658.45113 -4070.0094 816.32755 17485.223 -22376.134 303.42954 941.0323 10680.764 1.0225941 + 472000 1693.3866 -3409.1438 639.37875 -4048.5226 762.41018 17564.724 -22378.638 294.64055 61.894004 10692.02 1.0215176 + 473000 1697.0951 -3396.8248 666.018 -4062.8428 771.40962 17536.237 -22376.046 306.91653 31.357996 10972.979 0.99536206 + 474000 1700.753 -3436.8395 609.66546 -4046.5049 766.76769 17551.864 -22371.574 280.94798 333.24379 10803.608 1.0109666 + 475000 1704.4057 -3256.8232 698.73748 -3955.5606 794.45432 17616.999 -22373.531 321.99443 1245.5282 10869.806 1.0048098 + 476000 1708.0292 -3290.9286 671.98729 -3962.9159 668.34352 17736.616 -22376.07 309.66732 -1459.9138 11079.219 0.98581736 + 477000 1711.6941 -3311.6876 680.15221 -3991.8399 788.52715 17591.916 -22378.659 313.42991 749.12978 11152.77 0.97931609 + 478000 1715.443 -3345.1408 638.14371 -3983.2845 738.01255 17649.621 -22376.435 294.07142 -256.16607 10951.226 0.9973392 + 479000 1719.1229 -3379.7313 660.48192 -4040.2132 786.59375 17545.324 -22375.546 304.36538 713.0725 10694.048 1.0213239 +SHAKE stats (type/ave/delta/count) on step 480000 + 3 1.99998 7.16972e-06 1080 + 4 328.410 0.000710345 360 + 480000 1722.8387 -3354.6379 638.9122 -3993.5501 707.43016 17672.631 -22376.698 294.42556 -659.71677 10872.681 1.004544 + 481000 1726.5628 -3327.504 653.98101 -3981.485 702.10176 17687.578 -22376.556 301.36961 -55.095638 10650.945 1.025457 + 482000 1730.3894 -3362.8794 656.75917 -4019.6386 750.43845 17603.184 -22376.841 302.64985 -102.75365 10973.986 0.99527069 + 483000 1734.0409 -3370.0888 662.66098 -4032.7498 781.33763 17558.238 -22375.636 305.36954 554.4235 10790.206 1.0122222 + 484000 1737.6619 -3392.0579 642.14442 -4034.2024 788.2725 17550.892 -22377.851 295.91504 628.48966 10762.896 1.0147907 + 485000 1741.3653 -3373.5193 692.44346 -4065.9628 759.52502 17547.913 -22377.301 319.094 -28.180076 10760.543 1.0150126 + 486000 1745.0338 -3370.5364 629.1593 -3999.6957 728.52847 17644.535 -22376.07 289.93119 -278.30944 10826.121 1.0088643 + 487000 1748.597 -3331.7213 672.67655 -4004.3978 717.02042 17651.814 -22377.19 309.98495 -464.99937 10669.852 1.0236399 + 488000 1752.0741 -3413.4935 630.42019 -4043.9137 785.55635 17546.119 -22378.797 290.51224 748.2248 10706.557 1.0201307 + 489000 1755.3519 -3455.4556 615.4612 -4070.9168 775.33477 17526.65 -22378.875 283.61879 305.57092 10762.213 1.0148551 +SHAKE stats (type/ave/delta/count) on step 490000 + 3 2.00024 1.40953e-05 1080 + 4 328.410 0.000996094 360 + 490000 1759.0183 -3365.3636 653.38175 -4018.7454 722.51744 17633.479 -22378.504 301.09346 -575.77127 10858.566 1.0058499 + 491000 1762.6665 -3421.8144 631.34646 -4053.1609 743.15189 17574.546 -22375.197 290.93908 -729.96717 10783.864 1.0128176 + 492000 1766.3577 -3392.0924 636.33045 -4028.4228 748.92018 17591.597 -22375.049 293.23582 43.947674 10747.834 1.0162129 + 493000 1770.1369 -3408.587 656.91551 -4065.5025 807.02305 17500.218 -22376.739 302.7219 1063.854 10880.354 1.0038356 + 494000 1773.7251 -3345.9385 652.20407 -3998.1426 768.26922 17607.582 -22377.056 300.55076 769.35123 10703.294 1.0204417 + 495000 1776.6732 -3350.4965 667.56363 -4018.0602 762.31652 17593.716 -22379.909 307.6288 -388.5013 11113.428 0.9827829 + 496000 1779.9158 -3382.1325 660.72608 -4042.8586 759.50327 17572.648 -22378.972 304.4779 420.70658 10763.99 1.0146876 + 497000 1783.5246 -3337.066 648.46448 -3985.5305 720.17772 17666.551 -22377.08 298.82747 -80.967716 10960.722 0.9964751 + 498000 1787.0795 -3351.4827 658.41441 -4009.8971 737.90477 17622.88 -22375.661 303.41262 -701.52727 11028.177 0.99038012 + 499000 1790.651 -3413.3368 655.27786 -4068.6147 748.60307 17560.232 -22380.54 301.96723 13.819349 10568.079 1.0334978 +SHAKE stats (type/ave/delta/count) on step 500000 + 3 1.99982 6.08092e-06 1080 + 4 328.410 0.000534295 360 + 500000 1794.306 -3351.9208 661.27889 -4013.1997 703.01531 17655.198 -22376.569 304.73264 -992.54466 10964.952 0.99609067 +Loop time of 1794.31 on 12 procs for 500000 steps with 1089 atoms -Pair time (%) = 694.544 (50.3207) -Bond time (%) = 0.530213 (0.0384147) -Kspce time (%) = 265.482 (19.2346) -Neigh time (%) = 98.2834 (7.12077) -Comm time (%) = 141.297 (10.2372) -Outpt time (%) = 0.229498 (0.0166274) -Other time (%) = 179.869 (13.0318) +Performance: 48.152 ns/day, 0.498 hours/ns, 278.659 timesteps/s +93.2% CPU use with 12 MPI tasks x 1 OpenMP threads -FFT time (% of Kspce) = 32.1568 (12.1126) -FFT Gflps 3d (1d only) = 4.00593 51.2036 +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 653.39 | 709.57 | 758.14 | 106.3 | 39.55 +Bond | 0.45857 | 0.81065 | 1.4303 | 33.5 | 0.05 +Kspace | 439.95 | 490.47 | 547.46 | 132.4 | 27.33 +Neigh | 107.2 | 107.51 | 107.73 | 1.6 | 5.99 +Comm | 152.83 | 184.93 | 237.18 | 249.0 | 10.31 +Output | 0.091721 | 0.099911 | 0.10083 | 0.8 | 0.01 +Modify | 195.79 | 270.15 | 310.47 | 288.0 | 15.06 +Other | | 30.76 | | | 1.71 -Nlocal: 136.125 ave 149 max 129 min -Histogram: 2 1 1 1 1 0 0 1 0 1 -Nghost: 4189 ave 4219 max 4156 min -Histogram: 1 1 0 1 1 1 0 1 0 2 -Neighs: 49419.4 ave 55190 max 43375 min -Histogram: 1 1 0 0 2 2 0 0 1 1 +Nlocal: 90.7500 ave 102 max 83 min +Histogram: 2 1 1 0 4 2 1 0 0 1 +Nghost: 3782.83 ave 3829 max 3736 min +Histogram: 1 1 1 0 4 1 0 2 1 1 +Neighs: 32030.2 ave 34998 max 29485 min +Histogram: 3 0 2 0 1 1 2 0 2 1 -Total # of neighbors = 395355 -Ave neighs/atom = 363.044 -Ave special neighs/atom = 2.04959 -Neighbor list builds = 41310 -Dangerous builds = 6728 +Total # of neighbors = 384363 +Ave neighs/atom = 352.95041 +Ave special neighs/atom = 2.0495868 +Neighbor list builds = 41367 +Dangerous builds = 6824 # write_restart restart.*.lmp write_data data.*.lmp +System init for write_data ... PPPM initialization ... - G vector (1/distance) = 0.267823 - grid = 12 12 12 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.30749074 + grid = 20 20 20 stencil order = 5 - estimated absolute RMS force accuracy = 0.0257643 - estimated relative force accuracy = 7.75885e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2197 288 + estimated absolute RMS force accuracy = 0.0026083472 + estimated relative force accuracy = 7.8549602e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 4046 800 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/coul/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Total wall time: 0:43:24 diff --git a/src/USER-FEP/compute_fep.cpp b/src/USER-FEP/compute_fep.cpp index d1c6353c89..3d6bdf1174 100644 --- a/src/USER-FEP/compute_fep.cpp +++ b/src/USER-FEP/compute_fep.cpp @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: Agilio Padua (Univ Blaise Pascal & CNRS) + Contributing author: Agilio Padua (ENS de Lyon & CNRS) ------------------------------------------------------------------------- */ #include "compute_fep.h" @@ -264,10 +264,11 @@ void ComputeFEP::init() for (int m = 0; m < npert; m++) { Perturb *pert = &perturb[m]; if (pert->which == PAIR) - fprintf(screen, " %s %s %d-%d %d-%d\n", pert->pstyle, pert->pparam, + fprintf(screen, " pair %s %s %d-%d %d-%d\n", pert->pstyle, + pert->pparam, pert->ilo, pert->ihi, pert->jlo, pert->jhi); else if (pert->which == ATOM) - fprintf(screen, " %d-%d charge\n", pert->ilo, pert->ihi); + fprintf(screen, " atom charge %d-%d\n", pert->ilo, pert->ihi); } } if (logfile) { @@ -277,10 +278,11 @@ void ComputeFEP::init() for (int m = 0; m < npert; m++) { Perturb *pert = &perturb[m]; if (pert->which == PAIR) - fprintf(logfile, " %s %s %d-%d %d-%d\n", pert->pstyle, pert->pparam, + fprintf(logfile, " pair %s %s %d-%d %d-%d\n", pert->pstyle, + pert->pparam, pert->ilo, pert->ihi, pert->jlo, pert->jhi); else if (pert->which == ATOM) - fprintf(logfile, " %d-%d charge\n", pert->ilo, pert->ihi); + fprintf(logfile, " atom charge %d-%d\n", pert->ilo, pert->ihi); } } } diff --git a/src/USER-FEP/compute_fep.h b/src/USER-FEP/compute_fep.h index 51fcbd5ea6..4a154b4685 100644 --- a/src/USER-FEP/compute_fep.h +++ b/src/USER-FEP/compute_fep.h @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: Agilio Padua (ICCF,UBP,CNRS) + Contributing author: Agilio Padua (ENS de Lyon & CNRS) ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS diff --git a/src/USER-FEP/fix_adapt_fep.cpp b/src/USER-FEP/fix_adapt_fep.cpp index 48cc65fd8a..ab3d5da914 100644 --- a/src/USER-FEP/fix_adapt_fep.cpp +++ b/src/USER-FEP/fix_adapt_fep.cpp @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Charges by type and after option: Agilio Padua (Univ Blaise Pascal & CNRS) + Charges by type and after option: Agilio Padua (ENS de Lyon & CNRS) ------------------------------------------------------------------------- */ #include "fix_adapt_fep.h" From fddb62d0af032e0a1cf9da47a232952bef8a6987 Mon Sep 17 00:00:00 2001 From: Agilio Padua Date: Mon, 15 Feb 2021 15:00:34 +0100 Subject: [PATCH 072/731] Update affiliation in fep --- src/USER-FEP/pair_coul_cut_soft.cpp | 2 +- src/USER-FEP/pair_coul_long_soft.cpp | 2 +- src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp | 2 +- src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp | 2 +- src/USER-FEP/pair_lj_cut_coul_long_soft.cpp | 2 +- src/USER-FEP/pair_lj_cut_soft.cpp | 2 +- src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp | 2 +- src/USER-FEP/pair_tip4p_long_soft.cpp | 2 +- 8 files changed, 8 insertions(+), 8 deletions(-) diff --git a/src/USER-FEP/pair_coul_cut_soft.cpp b/src/USER-FEP/pair_coul_cut_soft.cpp index 0928e18d6a..a9a7e36bd6 100644 --- a/src/USER-FEP/pair_coul_cut_soft.cpp +++ b/src/USER-FEP/pair_coul_cut_soft.cpp @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS) + Soft-core version: Agilio Padua (ENS de Lyon & CNRS) ------------------------------------------------------------------------- */ #include "pair_coul_cut_soft.h" diff --git a/src/USER-FEP/pair_coul_long_soft.cpp b/src/USER-FEP/pair_coul_long_soft.cpp index 7f098f8b67..95285bdf4b 100644 --- a/src/USER-FEP/pair_coul_long_soft.cpp +++ b/src/USER-FEP/pair_coul_long_soft.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- Contributing author: Paul Crozier (SNL) - Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS) + Soft-core version: Agilio Padua (ENS de Lyon & CNRS) ------------------------------------------------------------------------- */ #include "pair_coul_long_soft.h" diff --git a/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp b/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp index 6458bfe276..27968182e7 100644 --- a/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp +++ b/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- Contributing author: Paul Crozier (SNL) - Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS) + Soft-core version: Agilio Padua (ENS de Lyon & CNRS) ------------------------------------------------------------------------- */ #include "pair_lj_charmm_coul_long_soft.h" diff --git a/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp b/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp index f69ea9a5d9..abe683385e 100644 --- a/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp +++ b/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS) + Soft-core version: Agilio Padua (ENS de Lyon & CNRS) ------------------------------------------------------------------------- */ #include "pair_lj_cut_coul_cut_soft.h" diff --git a/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp b/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp index 67b1c6086c..608e4a8244 100644 --- a/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp +++ b/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- Contributing author: Paul Crozier (SNL) - Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS) + Soft-core version: Agilio Padua (ENS de Lyon & CNRS) ------------------------------------------------------------------------- */ #include "pair_lj_cut_coul_long_soft.h" diff --git a/src/USER-FEP/pair_lj_cut_soft.cpp b/src/USER-FEP/pair_lj_cut_soft.cpp index c3574746e2..8c2f878a8d 100644 --- a/src/USER-FEP/pair_lj_cut_soft.cpp +++ b/src/USER-FEP/pair_lj_cut_soft.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- Contributing author: Paul Crozier (SNL) - Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS) + Soft-core version: Agilio Padua (ENS de Lyon & CNRS) ------------------------------------------------------------------------- */ #include "pair_lj_cut_soft.h" diff --git a/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp b/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp index f397328f9c..7f9519083c 100644 --- a/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp +++ b/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp @@ -14,7 +14,7 @@ /* ---------------------------------------------------------------------- Contributing authors: Amalie Frischknecht and Ahmed Ismail (SNL) simpler force assignment added by Rolf Isele-Holder (Aachen University) - Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS) + Soft-core version: Agilio Padua (ENS de Lyon & CNRS) ------------------------------------------------------------------------- */ #include "pair_lj_cut_tip4p_long_soft.h" diff --git a/src/USER-FEP/pair_tip4p_long_soft.cpp b/src/USER-FEP/pair_tip4p_long_soft.cpp index caecb36d99..a72a0eb024 100644 --- a/src/USER-FEP/pair_tip4p_long_soft.cpp +++ b/src/USER-FEP/pair_tip4p_long_soft.cpp @@ -14,7 +14,7 @@ /* ---------------------------------------------------------------------- Contributing authors: Amalie Frischknecht and Ahmed Ismail (SNL) simpler force assignment added by Rolf Isele-Holder (Aachen University) - Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS) + Soft-core version: Agilio Padua (ENS de Lyon & CNRS) ------------------------------------------------------------------------- */ #include "pair_tip4p_long_soft.h" From 74fe20b9a99783c1f6020090e159944e8bf47571 Mon Sep 17 00:00:00 2001 From: Agilio Padua Date: Mon, 15 Feb 2021 15:05:40 +0100 Subject: [PATCH 073/731] Update affiliations --- doc/src/Tools.rst | 5 ++--- src/USER-DRUDE/README | 4 ++-- 2 files changed, 4 insertions(+), 5 deletions(-) diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index 8f0c06adec..abab37b080 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -267,7 +267,7 @@ data file in the required format. See the header of the polarizer.py file for details. The tool is authored by Agilio Padua and Alain Dequidt: agilio.padua -at univ-bpclermont.fr, alain.dequidt at univ-bpclermont.fr +at ens-lyon.fr, alain.dequidt at uca.fr ---------- @@ -341,8 +341,7 @@ The tools/fep directory contains Python scripts useful for post-processing results from performing free-energy perturbation simulations using the USER-FEP package. -The scripts were contributed by Agilio Padua (Universite Blaise -Pascal Clermont-Ferrand), agilio.padua at univ-bpclermont.fr. +The scripts were contributed by Agilio Padua (ENS de Lyon), agilio.padua at ens-lyon.fr. See README file in the tools/fep directory. diff --git a/src/USER-DRUDE/README b/src/USER-DRUDE/README index 179c1e1179..540e74279e 100644 --- a/src/USER-DRUDE/README +++ b/src/USER-DRUDE/README @@ -18,6 +18,6 @@ There are example scripts for using this package in examples/USER/drude. The person who created this package is Alain Dequidt at the Chemistry Institute of Clermont-Ferrand, Clermont University, France (alain.dequidt at uca.fr). Contact him directly if you have questions. -Co-authors: Julien Devémy, Agilio Padua. -Contributors: Kateryna Goloviznina, Zheng Gong. +Co-authors: Julien Devémy, Agilio Padua (ENS de Lyon). +Contributors: Kateryna Goloviznina, Zheng Gong (ENS de Lyon). From e7e2d2323be2885eb2e496f08ff6fb6de47ab1f7 Mon Sep 17 00:00:00 2001 From: Michael Brown Date: Mon, 15 Feb 2021 08:20:50 -0800 Subject: [PATCH 074/731] Feb2021 GPU Package Update - GPU Package Files --- lib/gpu/Makefile.cuda_mps | 2 +- lib/gpu/Makefile.hip | 2 +- lib/gpu/Makefile.lammps.mac_ocl | 2 +- lib/gpu/Makefile.linux_opencl | 15 +- lib/gpu/Makefile.mac_opencl | 10 +- lib/gpu/Makefile.mac_opencl_mpi | 23 + lib/gpu/Makefile.oneapi | 26 + lib/gpu/Nvidia.makefile | 13 +- lib/gpu/Opencl.makefile | 78 +- lib/gpu/README | 361 ++++--- lib/gpu/geryon/hip_device.h | 44 +- lib/gpu/geryon/hip_kernel.h | 4 +- lib/gpu/geryon/hip_texture.h | 31 + lib/gpu/geryon/nvd_device.h | 44 +- lib/gpu/geryon/nvd_kernel.h | 24 +- lib/gpu/geryon/nvd_texture.h | 42 +- lib/gpu/geryon/ocl_device.h | 320 +++++- lib/gpu/geryon/ocl_kernel.h | 115 +- lib/gpu/geryon/ocl_macros.h | 8 - lib/gpu/geryon/ocl_memory.h | 50 +- lib/gpu/geryon/ocl_texture.h | 53 + lib/gpu/geryon/ocl_timer.h | 7 +- lib/gpu/geryon/ucl_basemat.h | 10 +- lib/gpu/geryon/ucl_d_vec.h | 2 +- lib/gpu/geryon/ucl_get_devices.cpp | 4 +- lib/gpu/geryon/ucl_h_mat.h | 2 +- lib/gpu/geryon/ucl_h_vec.h | 8 +- lib/gpu/geryon/ucl_vector.h | 4 +- lib/gpu/lal_answer.cpp | 173 ++- lib/gpu/lal_answer.h | 16 +- lib/gpu/lal_atom.cpp | 4 +- lib/gpu/lal_atom.h | 75 +- lib/gpu/lal_aux_fun1.h | 599 ++++++++--- lib/gpu/lal_base_atomic.cpp | 137 ++- lib/gpu/lal_base_atomic.h | 25 +- lib/gpu/lal_base_charge.cpp | 128 ++- lib/gpu/lal_base_charge.h | 16 +- lib/gpu/lal_base_dipole.cpp | 105 +- lib/gpu/lal_base_dipole.h | 17 +- lib/gpu/lal_base_dpd.cpp | 134 ++- lib/gpu/lal_base_dpd.h | 23 +- lib/gpu/lal_base_ellipsoid.cpp | 153 ++- lib/gpu/lal_base_ellipsoid.h | 41 +- lib/gpu/lal_base_three.cpp | 220 ++-- lib/gpu/lal_base_three.h | 58 +- lib/gpu/lal_beck.cpp | 18 +- lib/gpu/lal_beck.cu | 42 +- lib/gpu/lal_beck.h | 2 +- lib/gpu/lal_beck_ext.cpp | 4 +- lib/gpu/lal_born.cpp | 18 +- lib/gpu/lal_born.cu | 44 +- lib/gpu/lal_born.h | 2 +- lib/gpu/lal_born_coul_long.cpp | 18 +- lib/gpu/lal_born_coul_long.cu | 48 +- lib/gpu/lal_born_coul_long.h | 2 +- lib/gpu/lal_born_coul_long_cs.cu | 48 +- lib/gpu/lal_born_coul_long_cs_ext.cpp | 4 +- lib/gpu/lal_born_coul_long_ext.cpp | 4 +- lib/gpu/lal_born_coul_wolf.cpp | 18 +- lib/gpu/lal_born_coul_wolf.cu | 53 +- lib/gpu/lal_born_coul_wolf.h | 2 +- lib/gpu/lal_born_coul_wolf_cs.cu | 52 +- lib/gpu/lal_born_coul_wolf_cs_ext.cpp | 4 +- lib/gpu/lal_born_coul_wolf_ext.cpp | 4 +- lib/gpu/lal_born_ext.cpp | 4 +- lib/gpu/lal_buck.cpp | 18 +- lib/gpu/lal_buck.cu | 44 +- lib/gpu/lal_buck.h | 2 +- lib/gpu/lal_buck_coul.cpp | 18 +- lib/gpu/lal_buck_coul.cu | 48 +- lib/gpu/lal_buck_coul.h | 2 +- lib/gpu/lal_buck_coul_ext.cpp | 4 +- lib/gpu/lal_buck_coul_long.cpp | 18 +- lib/gpu/lal_buck_coul_long.cu | 48 +- lib/gpu/lal_buck_coul_long.h | 2 +- lib/gpu/lal_buck_coul_long_ext.cpp | 4 +- lib/gpu/lal_buck_ext.cpp | 4 +- lib/gpu/lal_charmm.cpp | 166 +++ lib/gpu/lal_charmm.cu | 303 ++++++ lib/gpu/lal_charmm.h | 89 ++ lib/gpu/lal_charmm_ext.cpp | 137 +++ lib/gpu/lal_charmm_long.cpp | 18 +- lib/gpu/lal_charmm_long.cu | 47 +- lib/gpu/lal_charmm_long.h | 2 +- lib/gpu/lal_charmm_long_ext.cpp | 4 +- lib/gpu/lal_colloid.cpp | 18 +- lib/gpu/lal_colloid.cu | 44 +- lib/gpu/lal_colloid.h | 2 +- lib/gpu/lal_colloid_ext.cpp | 4 +- lib/gpu/lal_coul.cpp | 18 +- lib/gpu/lal_coul.cu | 46 +- lib/gpu/lal_coul.h | 2 +- lib/gpu/lal_coul_debye.cpp | 18 +- lib/gpu/lal_coul_debye.cu | 47 +- lib/gpu/lal_coul_debye.h | 2 +- lib/gpu/lal_coul_debye_ext.cpp | 4 +- lib/gpu/lal_coul_dsf.cpp | 18 +- lib/gpu/lal_coul_dsf.cu | 51 +- lib/gpu/lal_coul_dsf.h | 2 +- lib/gpu/lal_coul_dsf_ext.cpp | 4 +- lib/gpu/lal_coul_ext.cpp | 4 +- lib/gpu/lal_coul_long.cpp | 18 +- lib/gpu/lal_coul_long.cu | 140 +-- lib/gpu/lal_coul_long.h | 2 +- lib/gpu/lal_coul_long_cs.cu | 141 +-- lib/gpu/lal_coul_long_cs_ext.cpp | 4 +- lib/gpu/lal_coul_long_ext.cpp | 4 +- lib/gpu/lal_device.cpp | 594 ++++++++--- lib/gpu/lal_device.cu | 42 +- lib/gpu/lal_device.h | 114 +- lib/gpu/lal_dipole_lj.cpp | 18 +- lib/gpu/lal_dipole_lj.cu | 297 ++++-- lib/gpu/lal_dipole_lj.h | 2 +- lib/gpu/lal_dipole_lj_ext.cpp | 4 +- lib/gpu/lal_dipole_lj_sf.cpp | 18 +- lib/gpu/lal_dipole_lj_sf.cu | 298 ++++-- lib/gpu/lal_dipole_lj_sf.h | 2 +- lib/gpu/lal_dipole_lj_sf_ext.cpp | 4 +- lib/gpu/lal_dipole_long_lj.cpp | 18 +- lib/gpu/lal_dipole_long_lj.cu | 297 ++++-- lib/gpu/lal_dipole_long_lj.h | 2 +- lib/gpu/lal_dipole_long_lj_ext.cpp | 4 +- lib/gpu/lal_dpd.cpp | 38 +- lib/gpu/lal_dpd.cu | 88 +- lib/gpu/lal_dpd.h | 2 +- lib/gpu/lal_dpd_ext.cpp | 4 +- lib/gpu/lal_eam.cpp | 89 +- lib/gpu/lal_eam.cu | 213 ++-- lib/gpu/lal_eam.h | 6 +- lib/gpu/lal_eam_alloy_ext.cpp | 4 +- lib/gpu/lal_eam_ext.cpp | 6 +- lib/gpu/lal_eam_fs_ext.cpp | 4 +- lib/gpu/lal_ellipsoid_extra.h | 122 ++- lib/gpu/lal_ellipsoid_nbor.cu | 27 +- lib/gpu/lal_gauss.cpp | 20 +- lib/gpu/lal_gauss.cu | 51 +- lib/gpu/lal_gauss.h | 2 +- lib/gpu/lal_gauss_ext.cpp | 4 +- lib/gpu/lal_gayberne.cpp | 36 +- lib/gpu/lal_gayberne.cu | 34 +- lib/gpu/lal_gayberne.h | 2 +- lib/gpu/lal_gayberne_lj.cu | 94 +- lib/gpu/lal_lj.cpp | 39 +- lib/gpu/lal_lj.cu | 96 +- lib/gpu/lal_lj.h | 2 +- lib/gpu/lal_lj96.cpp | 18 +- lib/gpu/lal_lj96.cu | 44 +- lib/gpu/lal_lj96.h | 2 +- lib/gpu/lal_lj96_ext.cpp | 4 +- lib/gpu/lal_lj_class2_long.cpp | 18 +- lib/gpu/lal_lj_class2_long.cu | 48 +- lib/gpu/lal_lj_class2_long.h | 2 +- lib/gpu/lal_lj_class2_long_ext.cpp | 4 +- lib/gpu/lal_lj_coul.cpp | 18 +- lib/gpu/lal_lj_coul.cu | 48 +- lib/gpu/lal_lj_coul.h | 2 +- lib/gpu/lal_lj_coul_debye.cpp | 18 +- lib/gpu/lal_lj_coul_debye.cu | 48 +- lib/gpu/lal_lj_coul_debye.h | 2 +- lib/gpu/lal_lj_coul_debye_ext.cpp | 4 +- lib/gpu/lal_lj_coul_ext.cpp | 4 +- lib/gpu/lal_lj_coul_long.cpp | 18 +- lib/gpu/lal_lj_coul_long.cu | 48 +- lib/gpu/lal_lj_coul_long.h | 2 +- lib/gpu/lal_lj_coul_long_ext.cpp | 4 +- lib/gpu/lal_lj_coul_msm.cpp | 18 +- lib/gpu/lal_lj_coul_msm.cu | 53 +- lib/gpu/lal_lj_coul_msm.h | 2 +- lib/gpu/lal_lj_coul_msm_ext.cpp | 4 +- lib/gpu/lal_lj_cubic.cpp | 18 +- lib/gpu/lal_lj_cubic.cu | 44 +- lib/gpu/lal_lj_cubic.h | 2 +- lib/gpu/lal_lj_cubic_ext.cpp | 4 +- lib/gpu/lal_lj_dsf.cpp | 18 +- lib/gpu/lal_lj_dsf.cu | 53 +- lib/gpu/lal_lj_dsf.h | 2 +- lib/gpu/lal_lj_dsf_ext.cpp | 4 +- lib/gpu/lal_lj_expand.cpp | 18 +- lib/gpu/lal_lj_expand.cu | 44 +- lib/gpu/lal_lj_expand.h | 2 +- lib/gpu/lal_lj_expand_coul_long.cpp | 18 +- lib/gpu/lal_lj_expand_coul_long.cu | 46 +- lib/gpu/lal_lj_expand_coul_long.h | 2 +- lib/gpu/lal_lj_expand_coul_long_ext.cpp | 4 +- lib/gpu/lal_lj_expand_ext.cpp | 4 +- lib/gpu/lal_lj_ext.cpp | 4 +- lib/gpu/lal_lj_gromacs.cpp | 18 +- lib/gpu/lal_lj_gromacs.cu | 43 +- lib/gpu/lal_lj_gromacs.h | 2 +- lib/gpu/lal_lj_gromacs_ext.cpp | 4 +- lib/gpu/lal_lj_sdk.cpp | 18 +- lib/gpu/lal_lj_sdk.cu | 45 +- lib/gpu/lal_lj_sdk.h | 2 +- lib/gpu/lal_lj_sdk_ext.cpp | 4 +- lib/gpu/lal_lj_sdk_long.cpp | 18 +- lib/gpu/lal_lj_sdk_long.cu | 47 +- lib/gpu/lal_lj_sdk_long.h | 2 +- lib/gpu/lal_lj_sdk_long_ext.cpp | 4 +- lib/gpu/lal_lj_tip4p_long.cpp | 93 +- lib/gpu/lal_lj_tip4p_long.cu | 192 ++-- lib/gpu/lal_lj_tip4p_long.h | 17 +- lib/gpu/lal_lj_tip4p_long_ext.cpp | 6 +- lib/gpu/lal_mie.cpp | 18 +- lib/gpu/lal_mie.cu | 43 +- lib/gpu/lal_mie.h | 2 +- lib/gpu/lal_mie_ext.cpp | 4 +- lib/gpu/lal_morse.cpp | 18 +- lib/gpu/lal_morse.cu | 45 +- lib/gpu/lal_morse.h | 2 +- lib/gpu/lal_morse_ext.cpp | 4 +- lib/gpu/lal_neighbor.cpp | 414 ++++++-- lib/gpu/lal_neighbor.h | 120 ++- lib/gpu/lal_neighbor_cpu.cu | 4 +- lib/gpu/lal_neighbor_gpu.cu | 238 ++++- lib/gpu/lal_neighbor_shared.cpp | 44 +- lib/gpu/lal_neighbor_shared.h | 40 + lib/gpu/lal_pppm.cpp | 20 +- lib/gpu/lal_pppm.cu | 3 + lib/gpu/lal_pppm_ext.cpp | 6 +- lib/gpu/lal_pre_cuda_hip.h | 355 +++++++ lib/gpu/lal_pre_ocl_config.h | 53 + lib/gpu/lal_precision.h | 63 +- lib/gpu/lal_preprocessor.h | 778 ++++---------- lib/gpu/lal_re_squared.cpp | 39 +- lib/gpu/lal_re_squared.cu | 42 +- lib/gpu/lal_re_squared.h | 2 +- lib/gpu/lal_re_squared_lj.cu | 232 ++-- lib/gpu/lal_soft.cpp | 18 +- lib/gpu/lal_soft.cu | 42 +- lib/gpu/lal_soft.h | 2 +- lib/gpu/lal_soft_ext.cpp | 4 +- lib/gpu/lal_sw.cpp | 266 ++--- lib/gpu/lal_sw.cu | 912 ++++++++-------- lib/gpu/lal_sw.h | 40 +- lib/gpu/lal_sw_ext.cpp | 35 +- lib/gpu/lal_table.cpp | 91 +- lib/gpu/lal_table.cu | 169 +-- lib/gpu/lal_table.h | 9 +- lib/gpu/lal_table_ext.cpp | 4 +- lib/gpu/lal_tersoff.cpp | 260 ++--- lib/gpu/lal_tersoff.cu | 1108 ++++++++++---------- lib/gpu/lal_tersoff.h | 27 +- lib/gpu/lal_tersoff_ext.cpp | 6 +- lib/gpu/lal_tersoff_extra.h | 238 ++--- lib/gpu/lal_tersoff_mod.cpp | 224 ++-- lib/gpu/lal_tersoff_mod.cu | 708 ++++++------- lib/gpu/lal_tersoff_mod.h | 10 +- lib/gpu/lal_tersoff_mod_ext.cpp | 6 +- lib/gpu/lal_tersoff_zbl.cpp | 237 +++-- lib/gpu/lal_tersoff_zbl.cu | 692 ++++++------ lib/gpu/lal_tersoff_zbl.h | 10 +- lib/gpu/lal_tersoff_zbl_ext.cpp | 6 +- lib/gpu/lal_ufm.cpp | 18 +- lib/gpu/lal_ufm.cu | 44 +- lib/gpu/lal_ufm.h | 2 +- lib/gpu/lal_ufm_ext.cpp | 4 +- lib/gpu/lal_vashishta.cpp | 102 +- lib/gpu/lal_vashishta.cu | 520 ++++----- lib/gpu/lal_vashishta.h | 7 +- lib/gpu/lal_vashishta_ext.cpp | 14 +- lib/gpu/lal_yukawa.cpp | 18 +- lib/gpu/lal_yukawa.cu | 42 +- lib/gpu/lal_yukawa.h | 2 +- lib/gpu/lal_yukawa_colloid.cpp | 67 +- lib/gpu/lal_yukawa_colloid.cu | 47 +- lib/gpu/lal_yukawa_colloid.h | 2 +- lib/gpu/lal_yukawa_colloid_ext.cpp | 4 +- lib/gpu/lal_yukawa_ext.cpp | 4 +- lib/gpu/lal_zbl.cpp | 18 +- lib/gpu/lal_zbl.cu | 42 +- lib/gpu/lal_zbl.h | 2 +- lib/gpu/lal_zbl_ext.cpp | 4 +- src/GPU/Install.sh | 13 + src/GPU/fix_gpu.cpp | 70 +- src/GPU/fix_gpu.h | 11 + src/GPU/fix_nh_gpu.cpp | 552 ++++++++++ src/GPU/fix_nh_gpu.h | 164 +++ src/GPU/fix_npt_gpu.cpp | 68 ++ src/GPU/fix_npt_gpu.h | 52 + src/GPU/fix_nve_asphere_gpu.cpp | 440 ++++++++ src/GPU/fix_nve_asphere_gpu.h | 63 ++ src/GPU/fix_nve_gpu.cpp | 291 +++++ src/GPU/fix_nve_gpu.h | 60 ++ src/GPU/fix_nvt_gpu.cpp | 50 + src/GPU/fix_nvt_gpu.h | 52 + src/GPU/gpu_extra.h | 41 +- src/GPU/pair_beck_gpu.cpp | 9 +- src/GPU/pair_born_coul_long_cs_gpu.cpp | 21 +- src/GPU/pair_born_coul_long_gpu.cpp | 3 +- src/GPU/pair_born_coul_wolf_cs_gpu.cpp | 39 +- src/GPU/pair_born_coul_wolf_gpu.cpp | 11 +- src/GPU/pair_born_gpu.cpp | 15 +- src/GPU/pair_buck_coul_cut_gpu.cpp | 3 +- src/GPU/pair_buck_coul_long_gpu.cpp | 3 +- src/GPU/pair_buck_gpu.cpp | 7 +- src/GPU/pair_colloid_gpu.cpp | 21 +- src/GPU/pair_coul_cut_gpu.cpp | 29 +- src/GPU/pair_coul_debye_gpu.cpp | 29 +- src/GPU/pair_coul_dsf_gpu.cpp | 9 +- src/GPU/pair_coul_long_cs_gpu.cpp | 37 +- src/GPU/pair_coul_long_gpu.cpp | 3 +- src/GPU/pair_dpd_gpu.cpp | 7 +- src/GPU/pair_dpd_tstat_gpu.cpp | 25 +- src/GPU/pair_eam_alloy_gpu.cpp | 33 +- src/GPU/pair_eam_fs_gpu.cpp | 26 +- src/GPU/pair_eam_gpu.cpp | 14 +- src/GPU/pair_gauss_gpu.cpp | 18 +- src/GPU/pair_gayberne_gpu.cpp | 9 +- src/GPU/pair_lj96_cut_gpu.cpp | 3 +- src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp | 309 ++++++ src/GPU/pair_lj_charmm_coul_charmm_gpu.h | 62 ++ src/GPU/pair_lj_charmm_coul_long_gpu.cpp | 3 +- src/GPU/pair_lj_class2_coul_long_gpu.cpp | 3 +- src/GPU/pair_lj_class2_gpu.cpp | 3 +- src/GPU/pair_lj_cubic_gpu.cpp | 25 +- src/GPU/pair_lj_cut_coul_cut_gpu.cpp | 11 +- src/GPU/pair_lj_cut_coul_debye_gpu.cpp | 21 +- src/GPU/pair_lj_cut_coul_dsf_gpu.cpp | 9 +- src/GPU/pair_lj_cut_coul_long_gpu.cpp | 7 +- src/GPU/pair_lj_cut_coul_msm_gpu.cpp | 15 +- src/GPU/pair_lj_cut_dipole_cut_gpu.cpp | 3 +- src/GPU/pair_lj_cut_dipole_long_gpu.cpp | 44 +- src/GPU/pair_lj_cut_gpu.cpp | 13 +- src/GPU/pair_lj_cut_tip4p_long_gpu.cpp | 3 +- src/GPU/pair_lj_expand_coul_long_gpu.cpp | 45 +- src/GPU/pair_lj_expand_gpu.cpp | 7 +- src/GPU/pair_lj_gromacs_gpu.cpp | 20 +- src/GPU/pair_lj_sdk_coul_long_gpu.cpp | 3 +- src/GPU/pair_lj_sdk_gpu.cpp | 3 +- src/GPU/pair_lj_sf_dipole_sf_gpu.cpp | 23 +- src/GPU/pair_mie_cut_gpu.cpp | 9 +- src/GPU/pair_morse_gpu.cpp | 9 +- src/GPU/pair_resquared_gpu.cpp | 17 +- src/GPU/pair_soft_gpu.cpp | 17 +- src/GPU/pair_sw_gpu.cpp | 146 +-- src/GPU/pair_table_gpu.cpp | 4 +- src/GPU/pair_tersoff_gpu.cpp | 6 +- src/GPU/pair_tersoff_mod_gpu.cpp | 13 +- src/GPU/pair_tersoff_zbl_gpu.cpp | 6 +- src/GPU/pair_ufm_gpu.cpp | 36 +- src/GPU/pair_vashishta_gpu.cpp | 48 +- src/GPU/pair_yukawa_colloid_gpu.cpp | 36 +- src/GPU/pair_yukawa_gpu.cpp | 11 +- src/GPU/pair_zbl_gpu.cpp | 9 +- src/GPU/pppm_gpu.cpp | 34 +- 345 files changed, 13424 insertions(+), 7708 deletions(-) create mode 100644 lib/gpu/Makefile.mac_opencl_mpi create mode 100644 lib/gpu/Makefile.oneapi create mode 100644 lib/gpu/lal_charmm.cpp create mode 100644 lib/gpu/lal_charmm.cu create mode 100644 lib/gpu/lal_charmm.h create mode 100644 lib/gpu/lal_charmm_ext.cpp create mode 100644 lib/gpu/lal_pre_cuda_hip.h create mode 100644 lib/gpu/lal_pre_ocl_config.h create mode 100644 src/GPU/fix_nh_gpu.cpp create mode 100644 src/GPU/fix_nh_gpu.h create mode 100644 src/GPU/fix_npt_gpu.cpp create mode 100644 src/GPU/fix_npt_gpu.h create mode 100644 src/GPU/fix_nve_asphere_gpu.cpp create mode 100644 src/GPU/fix_nve_asphere_gpu.h create mode 100644 src/GPU/fix_nve_gpu.cpp create mode 100644 src/GPU/fix_nve_gpu.h create mode 100644 src/GPU/fix_nvt_gpu.cpp create mode 100644 src/GPU/fix_nvt_gpu.h create mode 100644 src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp create mode 100644 src/GPU/pair_lj_charmm_coul_charmm_gpu.h diff --git a/lib/gpu/Makefile.cuda_mps b/lib/gpu/Makefile.cuda_mps index 172640ce6a..baffe99b47 100644 --- a/lib/gpu/Makefile.cuda_mps +++ b/lib/gpu/Makefile.cuda_mps @@ -51,7 +51,7 @@ BIN2C = $(CUDA_HOME)/bin/bin2c # host code compiler and settings -CUDR_CPP = mpicxx -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK -DOMPI_SKIP_MPICXX=1 -fPIC +CUDR_CPP = mpicxx -fopenmp -fopenmp-simd -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK -DOMPI_SKIP_MPICXX=1 -fPIC CUDR_OPTS = -O2 $(LMP_INC) CUDR = $(CUDR_CPP) $(CUDR_OPTS) $(CUDA_PROXY) $(CUDA_PRECISION) $(CUDA_INCLUDE) \ $(CUDPP_OPT) diff --git a/lib/gpu/Makefile.hip b/lib/gpu/Makefile.hip index e2fd3c22d7..c34823d471 100644 --- a/lib/gpu/Makefile.hip +++ b/lib/gpu/Makefile.hip @@ -17,7 +17,7 @@ LMP_INC = -DLAMMPS_SMALLBIG HIP_PRECISION = -D_SINGLE_DOUBLE HIP_OPTS = -O3 -HIP_HOST_OPTS = -Wno-deprecated-declarations +HIP_HOST_OPTS = -Wno-deprecated-declarations -fopenmp -fopenmp-sim HIP_HOST_INCLUDE = # use device sort diff --git a/lib/gpu/Makefile.lammps.mac_ocl b/lib/gpu/Makefile.lammps.mac_ocl index f6c8a36430..0073efa2ba 100644 --- a/lib/gpu/Makefile.lammps.mac_ocl +++ b/lib/gpu/Makefile.lammps.mac_ocl @@ -1,5 +1,5 @@ # Settings that the LAMMPS build will import when this package library is used -gpu_SYSINC = +gpu_SYSINC = -DFFT_SINGLE gpu_SYSLIB = -framework OpenCL gpu_SYSPATH = diff --git a/lib/gpu/Makefile.linux_opencl b/lib/gpu/Makefile.linux_opencl index 2aea7f5a46..c20e26b1f3 100644 --- a/lib/gpu/Makefile.linux_opencl +++ b/lib/gpu/Makefile.linux_opencl @@ -1,25 +1,21 @@ # /* ---------------------------------------------------------------------- -# Generic Linux Makefile for OpenCL +# Generic Linux Makefile for OpenCL - Mixed precision # ------------------------------------------------------------------------- */ # which file will be copied to Makefile.lammps EXTRAMAKE = Makefile.lammps.opencl -# OCL_TUNE = -DFERMI_OCL # -- Uncomment for NVIDIA Fermi -# OCL_TUNE = -DKEPLER_OCL # -- Uncomment for NVIDIA Kepler -# OCL_TUNE = -DCYPRESS_OCL # -- Uncomment for AMD Cypress -OCL_TUNE = -DGENERIC_OCL # -- Uncomment for generic device - # this setting should match LAMMPS Makefile # one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL LMP_INC = -DLAMMPS_SMALLBIG -OCL_INC = -I/usr/local/cuda/include # Path to CL directory -OCL_CPP = mpic++ $(DEFAULT_DEVICE) -O3 -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK $(LMP_INC) $(OCL_INC) -std=c++11 -OCL_LINK = -L/usr/local/cuda/lib64 -lOpenCL +OCL_INC = +OCL_CPP = mpic++ -std=c++11 -O3 -DMPICH_IGNORE_CXX_SEEK $(LMP_INC) $(OCL_INC) +OCL_LINK = -lOpenCL OCL_PREC = -D_SINGLE_DOUBLE +OCL_TUNE = -fopenmp -fopenmp-simd -DMPI_GERYON -DGERYON_NUMA_FISSION -DUCL_NO_EXIT BIN_DIR = ./ OBJ_DIR = ./ @@ -28,4 +24,3 @@ AR = ar BSH = /bin/sh include Opencl.makefile - diff --git a/lib/gpu/Makefile.mac_opencl b/lib/gpu/Makefile.mac_opencl index 62b58c1cef..ae7e8ca6fd 100644 --- a/lib/gpu/Makefile.mac_opencl +++ b/lib/gpu/Makefile.mac_opencl @@ -1,19 +1,17 @@ # /* ---------------------------------------------------------------------- -# Generic Mac Makefile for OpenCL +# Generic Mac Makefile for OpenCL - Single precision with FFT_SINGLE # ------------------------------------------------------------------------- */ # which file will be copied to Makefile.lammps EXTRAMAKE = Makefile.lammps.mac_ocl -OCL_TUNE = -DFERMI_OCL # -- Uncomment for NVIDIA Fermi -# OCL_TUNE = -DKEPLER_OCL # -- Uncomment for NVIDIA Kepler -# OCL_TUNE = -DCYPRESS_OCL # -- Uncomment for AMD Cypress -# OCL_TUNE = -DGENERIC_OCL # -- Uncomment for generic device +LMP_INC = -DLAMMPS_SMALLBIG -OCL_CPP = mpic++ -O3 -DMPI_GERYON -DUCL_NO_EXIT +OCL_CPP = clang++ -std=c++11 -O3 -I../../src/STUBS OCL_LINK = -framework OpenCL OCL_PREC = -D_SINGLE_SINGLE +OCL_TUNE = -DUCL_NO_EXIT BIN_DIR = ./ OBJ_DIR = ./ diff --git a/lib/gpu/Makefile.mac_opencl_mpi b/lib/gpu/Makefile.mac_opencl_mpi new file mode 100644 index 0000000000..9be9f07e93 --- /dev/null +++ b/lib/gpu/Makefile.mac_opencl_mpi @@ -0,0 +1,23 @@ +# /* ---------------------------------------------------------------------- +# Generic Mac Makefile for OpenCL - Single precision with FFT_SINGLE +# ------------------------------------------------------------------------- */ + +# which file will be copied to Makefile.lammps + +EXTRAMAKE = Makefile.lammps.mac_ocl + +LMP_INC = -DLAMMPS_SMALLBIG + +OCL_CPP = mpicxx -std=c++11 -O3 -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 +OCL_LINK = -framework OpenCL +OCL_PREC = -D_SINGLE_SINGLE +OCL_TUNE = -DUCL_NO_EXIT -DMPI_GERYON + +BIN_DIR = ./ +OBJ_DIR = ./ +LIB_DIR = ./ +AR = ar +BSH = /bin/sh + +include Opencl.makefile + diff --git a/lib/gpu/Makefile.oneapi b/lib/gpu/Makefile.oneapi new file mode 100644 index 0000000000..015ab47057 --- /dev/null +++ b/lib/gpu/Makefile.oneapi @@ -0,0 +1,26 @@ +# /* ---------------------------------------------------------------------- +# Generic Linux Makefile for OpenCL +# ------------------------------------------------------------------------- */ + +# which file will be copied to Makefile.lammps + +EXTRAMAKE = Makefile.lammps.opencl + +# this setting should match LAMMPS Makefile +# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL + +LMP_INC = -DLAMMPS_SMALLBIG + +OCL_INC = +OCL_CPP = mpiicpc -std=c++11 -xHost -O2 -qopenmp -qopenmp-simd -DMPICH_IGNORE_CXX_SEEK $(LMP_INC) $(OCL_INC) +OCL_LINK = -lOpenCL +OCL_PREC = -D_SINGLE_DOUBLE +OCL_TUNE = -DMPI_GERYON -DGERYON_NUMA_FISSION -DUCL_NO_EXIT -fp-model fast=2 -no-prec-div + +BIN_DIR = ./ +OBJ_DIR = ./ +LIB_DIR = ./ +AR = ar +BSH = /bin/sh + +include Opencl.makefile diff --git a/lib/gpu/Nvidia.makefile b/lib/gpu/Nvidia.makefile index 6716388562..d3275b890f 100644 --- a/lib/gpu/Nvidia.makefile +++ b/lib/gpu/Nvidia.makefile @@ -1,6 +1,7 @@ # Headers for Geryon UCL_H = $(wildcard ./geryon/ucl*.h) -NVD_H = $(wildcard ./geryon/nvd*.h) $(UCL_H) lal_preprocessor.h +NVD_H = $(wildcard ./geryon/nvd*.h) $(UCL_H) lal_preprocessor.h \ + lal_pre_cuda_hip.h ALL_H = $(NVD_H) $(wildcard ./lal_*.h) # Source files @@ -39,17 +40,21 @@ BIN2C = $(CUDA_HOME)/bin/bin2c # device code compilation -$(OBJ_DIR)/pppm_f.cubin: lal_pppm.cu lal_precision.h lal_preprocessor.h +$(OBJ_DIR)/pppm_f.cubin: lal_pppm.cu lal_precision.h lal_preprocessor.h \ + lal_pre_cuda_hip.h $(CUDA) --fatbin -DNV_KERNEL -Dgrdtyp=float -Dgrdtyp4=float4 -o $@ lal_pppm.cu $(OBJ_DIR)/pppm_f_cubin.h: $(OBJ_DIR)/pppm_f.cubin $(BIN2C) -c -n pppm_f $(OBJ_DIR)/pppm_f.cubin > $(OBJ_DIR)/pppm_f_cubin.h + rm $(OBJ_DIR)/pppm_f.cubin -$(OBJ_DIR)/pppm_d.cubin: lal_pppm.cu lal_precision.h lal_preprocessor.h +$(OBJ_DIR)/pppm_d.cubin: lal_pppm.cu lal_precision.h lal_preprocessor.h \ + lal_pre_cuda_hip.h $(CUDA) --fatbin -DNV_KERNEL -Dgrdtyp=double -Dgrdtyp4=double4 -o $@ lal_pppm.cu $(OBJ_DIR)/pppm_d_cubin.h: $(OBJ_DIR)/pppm_d.cubin $(BIN2C) -c -n pppm_d $(OBJ_DIR)/pppm_d.cubin > $(OBJ_DIR)/pppm_d_cubin.h + rm $(OBJ_DIR)/pppm_d.cubin $(OBJ_DIR)/%_cubin.h: lal_%.cu $(ALL_H) $(CUDA) --fatbin -DNV_KERNEL -o $(OBJ_DIR)/$*.cubin $(OBJ_DIR)/lal_$*.cu @@ -93,7 +98,7 @@ $(BIN_DIR)/nvc_get_devices: ./geryon/ucl_get_devices.cpp $(NVD_H) $(CUDR) -o $@ ./geryon/ucl_get_devices.cpp -DUCL_CUDADR $(CUDA_LIB) -lcuda clean: - -rm -f $(EXECS) $(GPU_LIB) $(OBJS) $(CUDPP) $(CUHS) *.linkinfo + -rm -f $(EXECS) $(GPU_LIB) $(OBJS) $(CUDPP) $(CUHS) *.cubin *.linkinfo veryclean: clean -rm -rf *~ *.linkinfo diff --git a/lib/gpu/Opencl.makefile b/lib/gpu/Opencl.makefile index 996a564998..2ff98827d4 100644 --- a/lib/gpu/Opencl.makefile +++ b/lib/gpu/Opencl.makefile @@ -1,8 +1,15 @@ +# Common headers for kernels +PRE1_H = lal_preprocessor.h lal_aux_fun1.h + # Headers for Geryon UCL_H = $(wildcard ./geryon/ucl*.h) -OCL_H = $(wildcard ./geryon/ocl*.h) $(UCL_H) lal_preprocessor.h -PRE1_H = lal_preprocessor.h lal_aux_fun1.h -ALL_H = $(OCL_H) $(wildcard ./lal_*.h) +OCL_H = $(wildcard ./geryon/ocl*.h) $(UCL_H) lal_precision.h + +# Headers for Host files +HOST_H = lal_answer.h lal_atom.h lal_balance.h lal_base_atomic.h \ + lal_base_charge.h lal_base_dipole.h lal_base_dpd.h \ + lal_base_ellipsoid.h lal_base_three.h lal_device.h lal_neighbor.h \ + lal_neighbor_shared.h lal_pre_ocl_config.h $(OCL_H) # Source files SRCS := $(wildcard ./lal_*.cpp) @@ -28,12 +35,75 @@ OCL = $(OCL_CPP) $(OCL_PREC) $(OCL_TUNE) -DUSE_OPENCL # device code compilation +$(OBJ_DIR)/atom_cl.h: lal_atom.cu lal_preprocessor.h + $(BSH) ./geryon/file_to_cstr.sh atom lal_preprocessor.h lal_atom.cu $(OBJ_DIR)/atom_cl.h + +$(OBJ_DIR)/neighbor_cpu_cl.h: lal_neighbor_cpu.cu lal_preprocessor.h + $(BSH) ./geryon/file_to_cstr.sh neighbor_cpu lal_preprocessor.h lal_neighbor_cpu.cu $(OBJ_DIR)/neighbor_cpu_cl.h + +$(OBJ_DIR)/neighbor_gpu_cl.h: lal_neighbor_gpu.cu lal_preprocessor.h + $(BSH) ./geryon/file_to_cstr.sh neighbor_gpu lal_preprocessor.h lal_neighbor_gpu.cu $(OBJ_DIR)/neighbor_gpu_cl.h + +$(OBJ_DIR)/device_cl.h: lal_device.cu lal_preprocessor.h + $(BSH) ./geryon/file_to_cstr.sh device lal_preprocessor.h lal_device.cu $(OBJ_DIR)/device_cl.h + +$(OBJ_DIR)/pppm_cl.h: lal_pppm.cu lal_preprocessor.h + $(BSH) ./geryon/file_to_cstr.sh pppm lal_preprocessor.h lal_pppm.cu $(OBJ_DIR)/pppm_cl.h; + +$(OBJ_DIR)/ellipsoid_nbor_cl.h: lal_ellipsoid_nbor.cu lal_preprocessor.h + $(BSH) ./geryon/file_to_cstr.sh ellipsoid_nbor lal_preprocessor.h lal_ellipsoid_nbor.cu $(OBJ_DIR)/ellipsoid_nbor_cl.h + +$(OBJ_DIR)/gayberne_cl.h: lal_gayberne.cu $(PRE1_H) lal_ellipsoid_extra.h + $(BSH) ./geryon/file_to_cstr.sh gayberne $(PRE1_H) lal_ellipsoid_extra.h lal_gayberne.cu $(OBJ_DIR)/gayberne_cl.h; + +$(OBJ_DIR)/gayberne_lj_cl.h: lal_gayberne_lj.cu $(PRE1_H) lal_ellipsoid_extra.h + $(BSH) ./geryon/file_to_cstr.sh gayberne_lj $(PRE1_H) lal_ellipsoid_extra.h lal_gayberne_lj.cu $(OBJ_DIR)/gayberne_lj_cl.h; + +$(OBJ_DIR)/re_squared_cl.h: lal_re_squared.cu $(PRE1_H) lal_ellipsoid_extra.h + $(BSH) ./geryon/file_to_cstr.sh re_squared $(PRE1_H) lal_ellipsoid_extra.h lal_re_squared.cu $(OBJ_DIR)/re_squared_cl.h; + +$(OBJ_DIR)/re_squared_lj_cl.h: lal_re_squared_lj.cu $(PRE1_H) lal_ellipsoid_extra.h + $(BSH) ./geryon/file_to_cstr.sh re_squared_lj $(PRE1_H) lal_ellipsoid_extra.h lal_re_squared_lj.cu $(OBJ_DIR)/re_squared_lj_cl.h; + +$(OBJ_DIR)/tersoff_cl.h: lal_tersoff.cu $(PRE1_H) lal_tersoff_extra.h + $(BSH) ./geryon/file_to_cstr.sh tersoff $(PRE1_H) lal_tersoff_extra.h lal_tersoff.cu $(OBJ_DIR)/tersoff_cl.h; + +$(OBJ_DIR)/tersoff_mod_cl.h: lal_tersoff_mod.cu $(PRE1_H) lal_tersoff_mod_extra.h + $(BSH) ./geryon/file_to_cstr.sh tersoff_mod $(PRE1_H) lal_tersoff_mod_extra.h lal_tersoff_mod.cu $(OBJ_DIR)/tersoff_mod_cl.h; + +$(OBJ_DIR)/tersoff_zbl_cl.h: lal_tersoff_zbl.cu $(PRE1_H) lal_tersoff_zbl_extra.h + $(BSH) ./geryon/file_to_cstr.sh tersoff_zbl $(PRE1_H) lal_tersoff_zbl_extra.h lal_tersoff_zbl.cu $(OBJ_DIR)/tersoff_zbl_cl.h; + $(OBJ_DIR)/%_cl.h: lal_%.cu $(PRE1_H) $(BSH) ./geryon/file_to_cstr.sh $* $(PRE1_H) $< $@; # host code compilation -$(OBJ_DIR)/lal_%.o: lal_%.cpp $(KERS) +$(OBJ_DIR)/lal_answer.o: lal_answer.cpp $(HOST_H) + $(OCL) -o $@ -c lal_answer.cpp -I$(OBJ_DIR) + +$(OBJ_DIR)/lal_dpd_tstat_ext.o: lal_dpd_tstat_ext.cpp lal_dpd.h $(HOST_H) + $(OCL) -o $@ -c lal_dpd_tstat_ext.cpp -I$(OBJ_DIR) + +$(OBJ_DIR)/lal_eam_alloy_ext.o: lal_eam_alloy_ext.cpp lal_eam.h $(HOST_H) + $(OCL) -o $@ -c lal_eam_alloy_ext.cpp -I$(OBJ_DIR) + +$(OBJ_DIR)/lal_eam_fs_ext.o: lal_eam_fs_ext.cpp lal_eam.h $(HOST_H) + $(OCL) -o $@ -c lal_eam_fs_ext.cpp -I$(OBJ_DIR) + +$(OBJ_DIR)/lal_neighbor.o: lal_neighbor.cpp $(HOST_H) + $(OCL) -o $@ -c lal_neighbor.cpp -I$(OBJ_DIR) + +$(OBJ_DIR)/lal_neighbor_shared.o: lal_neighbor_shared.cpp $(HOST_H) + $(OCL) -o $@ -c lal_neighbor_shared.cpp -I$(OBJ_DIR) + +$(OBJ_DIR)/lal_%_ext.o: lal_%_ext.cpp lal_%.h $(HOST_H) + $(OCL) -o $@ -c $< -I$(OBJ_DIR) + +$(OBJ_DIR)/lal_base_%.o: lal_base_%.cpp $(HOST_H) + $(OCL) -o $@ -c $< -I$(OBJ_DIR) + +$(OBJ_DIR)/lal_%.o: lal_%.cpp %_cl.h $(HOST_H) $(OCL) -o $@ -c $< -I$(OBJ_DIR) $(BIN_DIR)/ocl_get_devices: ./geryon/ucl_get_devices.cpp $(OCL_H) diff --git a/lib/gpu/README b/lib/gpu/README index dfa8dcf7ff..28655836f4 100644 --- a/lib/gpu/README +++ b/lib/gpu/README @@ -1,21 +1,110 @@ -------------------------------- LAMMPS ACCELERATOR LIBRARY -------------------------------- - + W. Michael Brown (ORNL) Trung Dac Nguyen (ORNL/Northwestern) - Peng Wang (NVIDIA) + Nitin Dhamankar (Intel) Axel Kohlmeyer (Temple) + Peng Wang (NVIDIA) + Anders Hafreager (UiO) + V. Nikolskiy (HSE) + Maurice de Koning (Unicamp/Brazil) + Rodolfo Paula Leite (Unicamp/Brazil) Steve Plimpton (SNL) Inderaj Bains (NVIDIA) -------------------------------------------------------------------- -This directory has source files to build a library that LAMMPS -links against when using the GPU package. +------------------------------------------------------------------------------ -This library must be built with a C++ compiler, before LAMMPS is -built, so LAMMPS can link against it. +This directory has source files to build a library that LAMMPS links against +when using the GPU package. + +This library must be built with a C++ compiler along with CUDA, HIP, or OpenCL +before LAMMPS is built, so LAMMPS can link against it. + +This library, libgpu.a, provides routines for acceleration of certain +LAMMPS styles and neighbor list builds using CUDA, OpenCL, or ROCm HIP. + +Pair styles supported by this library are marked in the list of Pair style +potentials with a "g". See the online version at: + +https://lammps.sandia.gov/doc/Commands_pair.html + +In addition the (plain) pppm kspace style is supported as well. + +------------------------------------------------------------------------------ + DEVICE QUERY +------------------------------------------------------------------------------ +The gpu library includes binaries to check for available GPUs and their +properties. It is a good idea to run this on first use to make sure the +system and build is setup properly. Additionally, the GPU numbering for +specific selection of devices should be taking from this output. The GPU +library may split some accelerators into separate virtual accelerators for +efficient use with MPI. + +After building the GPU library, for OpenCL: + ./ocl_get_devices +and for CUDA + ./nvc_get_devices + +------------------------------------------------------------------------------ + QUICK START +------------------------------------------------------------------------------ +OpenCL: Mac without MPI: + make -f Makefile.mac_opencl -j; cd ../../src/; make mpi-stubs + make g++_serial -j + ./lmp_g++_serial -in ../bench/in.lj -log none -sf gpu + +OpenCL: Mac with MPI: + make -f Makefile.mac_opencl_mpi -j; cd ../../src/; make g++_openmpi -j + mpirun -np $NUM_MPI ./lmp_g++_openmpi -in ../bench/in.lj -log none -sf gpu + +OpenCL: Linux with Intel oneAPI: + make -f Makefile.oneapi -j; cd ../../src; make oneapi -j + export OMP_NUM_THREADS=$NUM_THREADS + mpirun -np $NUM_MPI ./lmp_oneapi -in ../bench/in.lj -log none -sf gpu + +OpenCL: Linux with MPI: + make -f Makefile.linux_opencl -j; cd ../../src; make omp -j + export OMP_NUM_THREADS=$NUM_THREADS + mpirun -np $NUM_MPI ./lmp_omp -in ../bench/in.lj -log none -sf gpu + +NVIDIA CUDA: + make -f Makefile.cuda_mps -j; cd ../../src; make omp -j + export CUDA_MPS_LOG_DIRECTORY=/tmp; export CUDA_MPS_PIPE_DIRECTORY=/tmp + nvidia-smi -i 0 -c EXCLUSIVE_PROCESS + export OMP_NUM_THREADS=$NUM_THREADS + mpirun -np $NUM_MPI ./lmp_omp -in ../bench/in.lj -log none -sf gpu + echo quit | /usr/bin/nvidia-cuda-mps-control + +AMD HIP: + make -f Makefile.hip -j; cd ../../src; make omp -j + export OMP_NUM_THREADS=$NUM_THREADS + mpirun -np $NUM_MPI ./lmp_omp -in ../bench/in.lj -log none -sf gpu + +------------------------------------------------------------------------------ + Installing oneAPI, OpenCl, CUDA, or ROCm +------------------------------------------------------------------------------ +The easiest approach is to use the linux package manger to perform the +installation from Intel, NVIDIA, etc. repositories. All are available for +free. The oneAPI installation includes Intel optimized MPI and C++ compilers, +along with many libraries. Alternatively, Intel OpenCL can also be installed +separately from the Intel repository. + +NOTE: Installation of the CUDA SDK is not required, only the CUDA toolkit. + +See: + +https://software.intel.com/content/www/us/en/develop/tools/oneapi/hpc-toolkit.html + +https://docs.nvidia.com/cuda/cuda-installation-guide-linux/index.html + +https://github.com/RadeonOpenCompute/ROCm + +------------------------------------------------------------------------------ + Build Intro +------------------------------------------------------------------------------ You can type "make lib-gpu" from the src directory to see help on how to build this library via make commands, or you can do the same thing @@ -25,13 +114,13 @@ do it manually by following the instructions below. Build the library using one of the provided Makefile.* files or create your own, specific to your compiler and system. For example: -make -f Makefile.linux +make -f Makefile.linux_opencl When you are done building this library, two files should exist in this directory: -libgpu.a the library LAMMPS will link against -Makefile.lammps settings the LAMMPS Makefile will import +libgpu.a the library LAMMPS will link against +Makefile.lammps settings the LAMMPS Makefile will import Makefile.lammps is created by the make command, by copying one of the Makefile.lammps.* files. See the EXTRAMAKE setting at the top of the @@ -45,77 +134,52 @@ IMPORTANT: If you re-build the library, e.g. for a different precision Makefile.linux clean, to insure all previous derived files are removed before the new build is done. -Makefile.lammps has settings for 3 variables: - -user-gpu_SYSINC = leave blank for this package -user-gpu_SYSLIB = CUDA libraries needed by this package -user-gpu_SYSPATH = path(s) to where those libraries are - -Because you have the CUDA compilers on your system, you should have -the needed libraries. If the CUDA development tools were installed -in the standard manner, the settings in the Makefile.lammps.standard -file should work. - -------------------------------------------------------------------- - - GENERAL NOTES - -------------------------------- - -This library, libgpu.a, provides routines for GPU acceleration -of certain LAMMPS styles and neighbor list builds. Compilation of this -library requires installing the CUDA GPU driver and CUDA toolkit for -your operating system. Installation of the CUDA SDK is not necessary. -In addition to the LAMMPS library, the binary nvc_get_devices will also -be built. This can be used to query the names and properties of GPU -devices on your system. A Makefile for OpenCL and ROCm HIP compilation -is provided, but support for it is not currently provided by the developers. -Details of the implementation are provided in: - ----- - -Brown, W.M., Wang, P. Plimpton, S.J., Tharrington, A.N. Implementing -Molecular Dynamics on Hybrid High Performance Computers - Short Range -Forces. Computer Physics Communications. 2011. 182: p. 898-911. - -and - -Brown, W.M., Kohlmeyer, A. Plimpton, S.J., Tharrington, A.N. Implementing -Molecular Dynamics on Hybrid High Performance Computers - Particle-Particle -Particle-Mesh. Computer Physics Communications. 2012. 183: p. 449-459. - -and - -Brown, W.M., Masako, Y. Implementing Molecular Dynamics on Hybrid High -Performance Computers - Three-Body Potentials. Computer Physics Communications. -2013. 184: p. 2785–2793. - ----- - -NOTE: Installation of the CUDA SDK is not required, only the CUDA -toolkit itself or an OpenCL 1.2 compatible header and library. - -Pair styles supporting GPU acceleration this this library -are marked in the list of Pair style potentials with a "g". -See the online version at: https://lammps.sandia.gov/doc/Commands_pair.html - -In addition the (plain) pppm kspace style is supported as well. +NOTE: The system-specific setting LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG, + or LAMMPS_SMALLSMALL if specified when building LAMMPS (i.e. in + src/MAKE/Makefile.foo) should be consistent with that specified + when building libgpu.a (i.e. by LMP_INC in the lib/gpu/Makefile.bar). - MULTIPLE LAMMPS PROCESSES - -------------------------------- - -Multiple LAMMPS MPI processes can share GPUs on the system, but multiple -GPUs cannot be utilized by a single MPI process. In many cases, the -best performance will be obtained by running as many MPI processes as -CPU cores available with the condition that the number of MPI processes -is an integer multiple of the number of GPUs being used. See the -LAMMPS user manual for details on running with GPU acceleration. +------------------------------------------------------------------------------ + PRECISION MODES +------------------------------------------------------------------------------ +The GPU library supports 3 precision modes: single, double, and mixed, with +the latter being the default for most Makefiles aside from Mac specific +Makefiles due to the more restrictive nature of the Apple OpenCL for some +devices. + +To specify the precision mode (output to the screen before LAMMPS runs for +verification), set either CUDA_PRECISION, OCL_PREC, or HIP_PRECISION to one +of -D_SINGLE_SINGLE, -D_DOUBLE_DOUBLE, or -D_SINGLE_DOUBLE. + +Some accelerators or OpenCL implementations only support single precision. +This mode should be used with care and appropriate validation as the errors +can scale with system size in this implementation. This can be useful for +accelerating test runs when setting up a simulation for production runs on +another machine. In the case where only single precision is supported, either +LAMMPS must be compiled with -DFFT_SINGLE to use PPPM with GPU acceleration +or GPU acceleration should be disabled for PPPM (e.g. suffix off or pair/only +as described in the LAMMPS documentation). - BUILDING AND PRECISION MODES - -------------------------------- +------------------------------------------------------------------------------ + CUDA BUILD NOTES +------------------------------------------------------------------------------ +NOTE: when compiling with CMake, all of the considerations listed below +are considered within the CMake configuration process, so no separate +compilation of the gpu library is required. Also this will build in support +for all compute architecture that are supported by the CUDA toolkit version +used to build the gpu library. -To build, edit the CUDA_ARCH, CUDA_PRECISION, CUDA_HOME variables in one of +If you do not want to use a fat binary, that supports multiple CUDA +architectures, the CUDA_ARCH must be set to match the GPU architecture. This +is reported by nvc_get_devices executable created by the build process and +a detailed list of GPU architectures and CUDA compatible GPUs can be found +e.g. here: https://en.wikipedia.org/wiki/CUDA#GPUs_supported + +The CUDA_HOME variable should be set to the location of the CUDA toolkit. + +To build, edit the CUDA_ARCH, CUDA_PRECISION, CUDA_HOME variables in one of the Makefiles. CUDA_ARCH should be set based on the compute capability of your GPU. This can be verified by running the nvc_get_devices executable after the build is complete. Additionally, the GPU package must be installed and @@ -123,82 +187,93 @@ compiled for LAMMPS. This may require editing the gpu_SYSPATH variable in the LAMMPS makefile. Please note that the GPU library accesses the CUDA driver library directly, -so it needs to be linked not only to the CUDA runtime library (libcudart.so) -that ships with the CUDA toolkit, but also with the CUDA driver library -(libcuda.so) that ships with the Nvidia driver. If you are compiling LAMMPS -on the head node of a GPU cluster, this library may not be installed, -so you may need to copy it over from one of the compute nodes (best into -this directory). Recent CUDA toolkits starting from CUDA 9 provide a dummy -libcuda.so library (typically under $(CUDA_HOME)/lib64/stubs), that can be used for -linking. +so it needs to be linked with the CUDA driver library (libcuda.so) that ships +with the Nvidia driver. If you are compiling LAMMPS on the head node of a GPU +cluster, this library may not be installed, so you may need to copy it over +from one of the compute nodes (best into this directory). Recent CUDA toolkits +starting from CUDA 9 provide a dummy libcuda.so library (typically under +$(CUDA_HOME)/lib64/stubs), that can be used for linking. -The gpu library supports 3 precision modes as determined by -the CUDA_PRECISION variable: +Best performance with the GPU library is typically with multiple MPI processes +sharing the same GPU cards. For NVIDIA, this is most efficient with CUDA +MPS enabled. To prevent runtime errors for GPUs configured in exclusive process +mode with MPS, the GPU library should be build with either of the equivalent +-DCUDA_MPS_SUPPORT or -DCUDA_PROXY flags. - CUDA_PRECISION = -D_SINGLE_SINGLE # Single precision for all calculations - CUDA_PRECISION = -D_DOUBLE_DOUBLE # Double precision for all calculations - CUDA_PRECISION = -D_SINGLE_DOUBLE # Accumulation of forces, etc. in double +------------------------------------------------------------------------------ + HIP BUILD NOTES +------------------------------------------------------------------------------ -As of CUDA 7.5 only GPUs with compute capability 2.0 (Fermi) or newer are -supported and as of CUDA 9.0 only compute capability 3.0 (Kepler) or newer -are supported. There are some limitations of this library for GPUs older -than that, which require additional preprocessor flag, and limit features, -but they are kept for historical reasons. There is no value in trying to -use those GPUs for production calculations. - -You have to make sure that you set a CUDA_ARCH line suitable for your -hardware and CUDA toolkit version: e.g. -arch=sm_35 for Tesla K20 or K40 -or -arch=sm_52 GeForce GTX Titan X. A detailed list of GPU architectures -and CUDA compatible GPUs can be found e.g. here: -https://en.wikipedia.org/wiki/CUDA#GPUs_supported - -NOTE: when compiling with CMake, all of the considerations listed below -are considered within the CMake configuration process, so no separate -compilation of the gpu library is required. Also this will build in support -for all compute architecture that are supported by the CUDA toolkit version -used to build the gpu library. - -Please note the CUDA_CODE settings in Makefile.linux_multi, which allows -to compile this library with support for multiple GPUs. This list can be -extended for newer GPUs with newer CUDA toolkits and should allow to build -a single GPU library compatible with all GPUs that are worth using for -GPU acceleration and supported by the current CUDA toolkits and drivers. - -NOTE: The system-specific setting LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG, - or LAMMPS_SMALLSMALL if specified when building LAMMPS (i.e. in - src/MAKE/Makefile.foo) should be consistent with that specified - when building libgpu.a (i.e. by LMP_INC in the lib/gpu/Makefile.bar). - - BUILDING FOR HIP FRAMEWORK - -------------------------------- -1. Install the latest ROCm framework (https://github.com/RadeonOpenCompute/ROCm). -2. GPU sorting requires installing hipcub +1. GPU sorting requires installing hipcub (https://github.com/ROCmSoftwarePlatform/hipCUB). The HIP CUDA-backend additionally requires cub (https://nvlabs.github.io/cub). Download and extract the cub directory to lammps/lib/gpu/ or specify an appropriate path in lammps/lib/gpu/Makefile.hip. -3. In Makefile.hip it is possible to specify the target platform via -export HIP_PLATFORM=hcc or HIP_PLATFORM=nvcc as well as the target +2. In Makefile.hip it is possible to specify the target platform via +export HIP_PLATFORM=hcc or HIP_PLATFORM=nvcc as well as the target architecture (gfx803, gfx900, gfx906 etc.) -4. If your MPI implementation does not support `mpicxx --showme` command, +3. If your MPI implementation does not support `mpicxx --showme` command, it is required to specify the corresponding MPI compiler and linker flags in lammps/lib/gpu/Makefile.hip and in lammps/src/MAKE/OPTIONS/Makefile.hip. -5. Building the GPU library (libgpu.a): - cd lammps/lib/gpu; make -f Makefile.hip -j -6. Building the LAMMPS executable (lmp_hip): - cd ../../src; make hip -j - EXAMPLE CONVENTIONAL BUILD PROCESS - -------------------------------- - -cd ~/lammps/lib/gpu -emacs Makefile.linux -make -f Makefile.linux -./nvc_get_devices -cd ../../src -emacs ./MAKE/Makefile.linux -make yes-asphere -make yes-kspace -make yes-gpu -make linux +------------------------------------------------------------------------------ + OPENCL BUILD NOTES +------------------------------------------------------------------------------ +If GERYON_NUMA_FISSION is defined at build time, LAMMPS will consider separate +NUMA nodes on GPUs or accelerators as separate devices. For example, a 2-socket +CPU would appear as two separate devices for OpenCL (and LAMMPS would require +two MPI processes to use both sockets with the GPU library - each with its +own device ID as output by ocl_get_devices). + +For a debug build, use "-DUCL_DEBUG -DGERYON_KERNEL_DUMP" and remove +"-DUCL_NO_EXIT" and "-DMPI_GERYON" from the build options. + +------------------------------------------------------------------------------ + ALL PREPROCESSOR OPTIONS (For Advanced Users) +------------------------------------------------------------------------------ +_SINGLE_SINGLE Build library for single precision mode +_SINGLE_DOUBLE Build library for mixed precision mode +_DOUBLE_DOUBLE Build library for double precision mode +CUDA_MPS_SUPPORT Do not generate errors for exclusive mode for CUDA +CUDA_PROXY Same as above +MPI_GERYON Library should use MPI_Abort for unhandled errors +GERYON_NUMA_FISSION Accelerators with main memory NUMA are split into + multiple virtual accelerators for each NUMA node +LAL_USE_OMP=0 Disable OpenMP in lib, regardless of compiler setting +LAL_USE_OMP_SIMD=0 Disable OpenMP SIMD in lib, regardless of compiler set +GERYON_OCL_FLUSH For OpenCL, flush queue after every enqueue +LAL_NO_OCL_EV_JIT Turn off JIT specialization for kernels in OpenCL +LAL_USE_OLD_NEIGHBOR Use old neighbor list algorithm +USE_CUDPP Enable GPU binning in neighbor builds (not recommended) +USE_HIP_DEVICE_SORT Enable GPU binning for HIP builds + (only w/ LAL_USE_OLD_NEIGHBOR) +LAL_NO_BLOCK_REDUCE Use host for energy/virial accumulation +LAL_OCL_EXTRA_ARGS Supply extra args for OpenCL compiler delimited with : +UCL_NO_EXIT LAMMPS should handle errors instead of Geryon lib +UCL_DEBUG Debug build for Geryon +GERYON_KERNEL_DUMP Dump all compiled OpenCL programs with compiler + flags and build logs +GPU_CAST Casting performed on GPU, untested recently +THREE_CONCURRENT Concurrent 3-body calcs in separate queues, untested + + +------------------------------------------------------------------------------ + References for Details +------------------------------------------------------------------------------ + +Brown, W.M., Wang, P. Plimpton, S.J., Tharrington, A.N. Implementing +Molecular Dynamics on Hybrid High Performance Computers - Short Range +Forces. Computer Physics Communications. 2011. 182: p. 898-911. + +and + +Brown, W.M., Kohlmeyer, A. Plimpton, S.J., Tharrington, A.N. Implementing +Molecular Dynamics on Hybrid High Performance Computers - Particle-Particle +Particle-Mesh. Computer Physics Communications. 2012. 183: p. 449-459. + +and + +Brown, W.M., Masako, Y. Implementing Molecular Dynamics on Hybrid High +Performance Computers - Three-Body Potentials. Computer Physics Communications. +2013. 184: p. 2785–2793. diff --git a/lib/gpu/geryon/hip_device.h b/lib/gpu/geryon/hip_device.h index d2fb1919b7..373b3783b0 100644 --- a/lib/gpu/geryon/hip_device.h +++ b/lib/gpu/geryon/hip_device.h @@ -24,6 +24,8 @@ namespace ucl_hip { // -------------------------------------------------------------------------- typedef hipStream_t command_queue; +inline void ucl_flush(command_queue &cq) {} + inline void ucl_sync(hipStream_t &stream) { CU_SAFE_CALL(hipStreamSynchronize(stream)); } @@ -143,15 +145,26 @@ class UCL_Device { inline std::string device_type_name(const int i) { return "GPU"; } /// Get current device type (UCL_CPU, UCL_GPU, UCL_ACCELERATOR, UCL_DEFAULT) - inline int device_type() { return device_type(_device); } + inline enum UCL_DEVICE_TYPE device_type() { return device_type(_device); } /// Get device type (UCL_CPU, UCL_GPU, UCL_ACCELERATOR, UCL_DEFAULT) - inline int device_type(const int i) { return UCL_GPU; } + inline enum UCL_DEVICE_TYPE device_type(const int i) { return UCL_GPU; } /// Returns true if host memory is efficiently addressable from device inline bool shared_memory() { return shared_memory(_device); } /// Returns true if host memory is efficiently addressable from device inline bool shared_memory(const int i) { return device_type(i)==UCL_CPU; } + /// Returns preferred vector width + inline int preferred_fp32_width() { return preferred_fp32_width(_device); } + /// Returns preferred vector width + inline int preferred_fp32_width(const int i) + {return _properties[i].SIMDWidth;} + /// Returns preferred vector width + inline int preferred_fp64_width() { return preferred_fp64_width(_device); } + /// Returns preferred vector width + inline int preferred_fp64_width(const int i) + {return _properties[i].SIMDWidth;} + /// Returns true if double precision is support for the current device inline bool double_precision() { return double_precision(_device); } /// Returns true if double precision is support for the device @@ -215,7 +228,19 @@ class UCL_Device { /// Get the maximum number of threads per block inline size_t group_size(const int i) { return _properties[i].maxThreadsPerBlock; } - + /// Get the maximum number of threads per block in dimension 'dim' + inline size_t group_size_dim(const int dim) + { return group_size_dim(_device, dim); } + /// Get the maximum number of threads per block in dimension 'dim' + inline size_t group_size_dim(const int i, const int dim) + { return _properties[i].maxThreadsDim[dim];} + + /// Get the shared local memory size in bytes + inline size_t slm_size() { return slm_size(_device); } + /// Get the shared local memory size in bytes + inline size_t slm_size(const int i) + { return _properties[i].sharedMemPerBlock; } + /// Return the maximum memory pitch in bytes for current device inline size_t max_pitch() { return max_pitch(_device); } /// Return the maximum memory pitch in bytes @@ -255,11 +280,20 @@ class UCL_Device { inline int max_sub_devices(const int i) { return 0; } + /// True if the device supports shuffle intrinsics + inline bool has_shuffle_support() + { return has_shuffle_support(_device); } + /// True if the device supports shuffle intrinsics + inline bool has_shuffle_support(const int i) + { return arch(i)>=3.0; } + /// List all devices along with all properties inline void print_all(std::ostream &out); - /// Select the platform that has accelerators (for compatibility with OpenCL) - inline int set_platform_accelerator(int pid=-1) { return UCL_SUCCESS; } + /// For compatability with OCL API + inline int auto_set_platform(const enum UCL_DEVICE_TYPE type=UCL_GPU, + const std::string vendor="") + { return set_platform(0); } inline int load_module(const void* program, hipModule_t& module, std::string *log=nullptr){ auto it = _loaded_modules.emplace(program, hipModule_t()); diff --git a/lib/gpu/geryon/hip_kernel.h b/lib/gpu/geryon/hip_kernel.h index c5014b52e7..10bc9f1334 100644 --- a/lib/gpu/geryon/hip_kernel.h +++ b/lib/gpu/geryon/hip_kernel.h @@ -14,6 +14,7 @@ #include #include #include +#include namespace ucl_hip { @@ -64,7 +65,7 @@ class UCL_Program { } /// Load a program from a string and compile with flags - inline int load_string(const void *program, const char *flags="", std::string *log=nullptr) { + inline int load_string(const void *program, const char *flags="", std::string *log=nullptr, FILE* foutput=nullptr) { return _device_ptr->load_module(program, _module, log); } @@ -73,6 +74,7 @@ class UCL_Program { hipModule_t _module; hipStream_t _cq; friend class UCL_Texture; + friend class UCL_Const; }; /// Class for dealing with CUDA Driver kernels diff --git a/lib/gpu/geryon/hip_texture.h b/lib/gpu/geryon/hip_texture.h index ae16bee900..9117adc879 100644 --- a/lib/gpu/geryon/hip_texture.h +++ b/lib/gpu/geryon/hip_texture.h @@ -107,6 +107,37 @@ class UCL_Texture { } }; +/// Class storing a const global memory reference +class UCL_Const { + public: + UCL_Const() {} + ~UCL_Const() {} + /// Construct with a specified global reference + inline UCL_Const(UCL_Program &prog, const char *global_name) + { get_global(prog,global_name); } + /// Set the global reference for this object + inline void get_global(UCL_Program &prog, const char *global_name) { + _cq=prog.cq(); + CU_SAFE_CALL(hipModuleGetGlobal(&_global, &_global_bytes, prog._module, + global_name)); + } + /// Copy from array on host to const memory + template + inline void update_device(UCL_H_Vec &src, const int numel) { + CU_SAFE_CALL(hipMemcpyHtoDAsync(_global, src.begin(), numel*sizeof(numtyp), + _cq)); + } + /// Get device ptr associated with object + inline const void* begin() const { return &_global; } + inline void clear() {} + + private: + hipStream_t _cq; + void* _global; + size_t _global_bytes; + friend class UCL_Kernel; +}; + } // namespace #endif diff --git a/lib/gpu/geryon/nvd_device.h b/lib/gpu/geryon/nvd_device.h index 42f176bcbf..52b2ed478e 100644 --- a/lib/gpu/geryon/nvd_device.h +++ b/lib/gpu/geryon/nvd_device.h @@ -37,6 +37,8 @@ namespace ucl_cudadr { // -------------------------------------------------------------------------- typedef CUstream command_queue; +inline void ucl_flush(command_queue &cq) {} + inline void ucl_sync(CUstream &stream) { CU_SAFE_CALL(cuStreamSynchronize(stream)); } @@ -156,15 +158,26 @@ class UCL_Device { inline std::string device_type_name(const int i) { return "GPU"; } /// Get current device type (UCL_CPU, UCL_GPU, UCL_ACCELERATOR, UCL_DEFAULT) - inline int device_type() { return device_type(_device); } + inline enum UCL_DEVICE_TYPE device_type() { return device_type(_device); } /// Get device type (UCL_CPU, UCL_GPU, UCL_ACCELERATOR, UCL_DEFAULT) - inline int device_type(const int i) { return UCL_GPU; } + inline enum UCL_DEVICE_TYPE device_type(const int i) { return UCL_GPU; } /// Returns true if host memory is efficiently addressable from device inline bool shared_memory() { return shared_memory(_device); } /// Returns true if host memory is efficiently addressable from device inline bool shared_memory(const int i) { return device_type(i)==UCL_CPU; } + /// Returns preferred vector width + inline int preferred_fp32_width() { return preferred_fp32_width(_device); } + /// Returns preferred vector width + inline int preferred_fp32_width(const int i) + {return _properties[i].SIMDWidth;} + /// Returns preferred vector width + inline int preferred_fp64_width() { return preferred_fp64_width(_device); } + /// Returns preferred vector width + inline int preferred_fp64_width(const int i) + {return _properties[i].SIMDWidth;} + /// Returns true if double precision is support for the current device inline bool double_precision() { return double_precision(_device); } /// Returns true if double precision is support for the device @@ -228,6 +241,18 @@ class UCL_Device { /// Get the maximum number of threads per block inline size_t group_size(const int i) { return _properties[i].maxThreadsPerBlock; } + /// Get the maximum number of threads per block in dimension 'dim' + inline size_t group_size_dim(const int dim) + { return group_size_dim(_device, dim); } + /// Get the maximum number of threads per block in dimension 'dim' + inline size_t group_size_dim(const int i, const int dim) + { return _properties[i].maxThreadsDim[dim]; } + + /// Get the shared local memory size in bytes + inline size_t slm_size() { return slm_size(_device); } + /// Get the shared local memory size in bytes + inline size_t slm_size(const int i) + { return _properties[i].sharedMemPerBlock; } /// Return the maximum memory pitch in bytes for current device inline size_t max_pitch() { return max_pitch(_device); } @@ -268,11 +293,22 @@ class UCL_Device { inline int max_sub_devices(const int i) { return 0; } + /// True if the device supports shuffle intrinsics + inline bool has_shuffle_support() + { return has_shuffle_support(_device); } + /// True if the device supports shuffle intrinsics + inline bool has_shuffle_support(const int i) + { return arch(i)>=3.0; } + /// List all devices along with all properties inline void print_all(std::ostream &out); - /// Select the platform that has accelerators (for compatibility with OpenCL) - inline int set_platform_accelerator(int pid=-1) { return UCL_SUCCESS; } + /// For compatability with OCL API + inline int auto_set_platform(const enum UCL_DEVICE_TYPE type=UCL_GPU, + const std::string vendor="", + const int ndevices=-1, + const int first_device=-1) + { return set_platform(0); } private: int _device, _num_devices; diff --git a/lib/gpu/geryon/nvd_kernel.h b/lib/gpu/geryon/nvd_kernel.h index d74b0e2dc1..c31b8cdf9b 100644 --- a/lib/gpu/geryon/nvd_kernel.h +++ b/lib/gpu/geryon/nvd_kernel.h @@ -26,6 +26,7 @@ #include "nvd_device.h" #include +#include namespace ucl_cudadr { @@ -77,7 +78,7 @@ class UCL_Program { /// Load a program from a string and compile with flags inline int load_string(const void *program, const char *flags="", - std::string *log=nullptr) { + std::string *log=nullptr, FILE* foutput=nullptr) { if (std::string(flags)=="BINARY") return load_binary((const char *)program); const unsigned int num_opts=2; @@ -100,12 +101,25 @@ class UCL_Program { if (err != CUDA_SUCCESS) { #ifndef UCL_NO_EXIT - std::cerr << std::endl + std::cerr << std::endl << std::endl << "----------------------------------------------------------\n" << " UCL Error: Error compiling PTX Program...\n" << "----------------------------------------------------------\n"; - std::cerr << log << std::endl; + std::cerr << log << std::endl + << "----------------------------------------------------------\n\n"; #endif + if (foutput != NULL) { + fprintf(foutput,"\n\n"); + fprintf(foutput, + "----------------------------------------------------------\n"); + fprintf(foutput," UCL Error: Error compiling PTX Program...\n"); + fprintf(foutput, + "----------------------------------------------------------\n"); + fprintf(foutput,"%s\n",log); + fprintf(foutput, + "----------------------------------------------------------\n"); + fprintf(foutput,"\n\n"); + } return UCL_COMPILE_ERROR; } @@ -139,11 +153,15 @@ class UCL_Program { return UCL_SUCCESS; } + /// Return the default command queue/stream associated with this data + inline command_queue & cq() { return _cq; } + friend class UCL_Kernel; private: CUmodule _module; CUstream _cq; friend class UCL_Texture; + friend class UCL_Const; }; /// Class for dealing with CUDA Driver kernels diff --git a/lib/gpu/geryon/nvd_texture.h b/lib/gpu/geryon/nvd_texture.h index c766af826c..65f4ad9ef5 100644 --- a/lib/gpu/geryon/nvd_texture.h +++ b/lib/gpu/geryon/nvd_texture.h @@ -38,8 +38,11 @@ class UCL_Texture { inline UCL_Texture(UCL_Program &prog, const char *texture_name) { get_texture(prog,texture_name); } /// Set the texture reference for this object - inline void get_texture(UCL_Program &prog, const char *texture_name) - { CU_SAFE_CALL(cuModuleGetTexRef(&_tex, prog._module, texture_name)); } + inline void get_texture(UCL_Program &prog, const char *texture_name) { + #if (CUDA_VERSION < 11000) + CU_SAFE_CALL(cuModuleGetTexRef(&_tex, prog._module, texture_name)); + #endif + } /// Bind a float array where each fetch grabs a vector of length numel template @@ -72,11 +75,14 @@ class UCL_Texture { } private: + #if (CUDA_VERSION < 11000) CUtexref _tex; + #endif friend class UCL_Kernel; template inline void _bind_float(mat_typ &vec, const unsigned numel) { + #if (CUDA_VERSION < 11000) #ifdef UCL_DEBUG assert(numel!=0 && numel<5); #endif @@ -90,10 +96,42 @@ class UCL_Texture { else CU_SAFE_CALL(cuTexRefSetFormat(_tex,CU_AD_FORMAT_SIGNED_INT32,numel*2)); } + #endif } }; +/// Class storing a const global memory reference +class UCL_Const { + public: + UCL_Const() {} + ~UCL_Const() {} + /// Construct with a specified global reference + inline UCL_Const(UCL_Program &prog, const char *global_name) + { get_global(prog,global_name); } + /// Set the global reference for this object + inline void get_global(UCL_Program &prog, const char *global_name) { + _cq=prog.cq(); + CU_SAFE_CALL(cuModuleGetGlobal(&_global, &_global_bytes, prog._module, + global_name)); + } + /// Copy from array on host to const memory + template + inline void update_device(UCL_H_Vec &src, const int numel) { + CU_SAFE_CALL(cuMemcpyHtoDAsync(_global, src.begin(), numel*sizeof(numtyp), + _cq)); + } + /// Get device ptr associated with object + inline const CUdeviceptr * begin() const { return &_global; } + inline void clear() {} + + private: + CUstream _cq; + CUdeviceptr _global; + size_t _global_bytes; + friend class UCL_Kernel; +}; + } // namespace #endif diff --git a/lib/gpu/geryon/ocl_device.h b/lib/gpu/geryon/ocl_device.h index de4def0bc1..b0a3e3d583 100644 --- a/lib/gpu/geryon/ocl_device.h +++ b/lib/gpu/geryon/ocl_device.h @@ -28,14 +28,6 @@ #include #include -/* We default to OpenCL 1.2 as target version for now as - * there are known issues with OpenCL 2.0 and later. - * This is also to silence warnings from generic OpenCL headers */ - -#if !defined(CL_TARGET_OPENCL_VERSION) -#define CL_TARGET_OPENCL_VERSION 120 -#endif - #ifdef __APPLE__ #include #include @@ -55,17 +47,36 @@ namespace ucl_opencl { typedef cl_command_queue command_queue; typedef cl_context context_type; +inline void ucl_flush(command_queue &cq) { CL_SAFE_CALL(clFlush(cq)); } + inline void ucl_sync(cl_command_queue &cq) { CL_SAFE_CALL(clFinish(cq)); } -inline bool _shared_mem_device(cl_device_type &device_type) { +#if defined(GERYON_FORCE_SHARED_MAIN_MEM_ON) +inline bool _shared_mem_device(cl_device_id &device) { return true; } +#elif defined(GERYON_FORCE_SHARED_MAIN_MEM_OFF) +inline bool _shared_mem_device(cl_device_id &device) { return false; } +#else +inline bool _shared_mem_device(cl_device_id &device) { + #ifdef CL_VERSION_1_2 + cl_bool br; + CL_SAFE_CALL(clGetDeviceInfo(device, CL_DEVICE_HOST_UNIFIED_MEMORY, + sizeof(cl_bool), &br,NULL)); + return (br == CL_TRUE); + #else + cl_device_type device_type; + CL_SAFE_CALL(clGetDeviceInfo(device,CL_DEVICE_TYPE, + sizeof(device_type),&device_type,NULL)); return (device_type==CL_DEVICE_TYPE_CPU); + #endif } +#endif struct OCLProperties { std::string name; cl_device_type device_type; + bool is_subdevice; cl_ulong global_mem; cl_ulong shared_mem; cl_ulong const_mem; @@ -74,12 +85,16 @@ struct OCLProperties { size_t work_group_size; size_t work_item_size[3]; bool double_precision; + int preferred_vector_width32, preferred_vector_width64; int alignment; size_t timer_resolution; bool ecc_support; std::string c_version; bool partition_equal, partition_counts, partition_affinity; cl_uint max_sub_devices; + int cl_device_version; + bool has_subgroup_support; + bool has_shuffle_support; }; /// Class for looking at data parallel device properties @@ -182,16 +197,27 @@ class UCL_Device { inline std::string device_type_name(const int i); /// Get current device type (UCL_CPU, UCL_GPU, UCL_ACCELERATOR, UCL_DEFAULT) - inline int device_type() { return device_type(_device); } + inline enum UCL_DEVICE_TYPE device_type() { return device_type(_device); } /// Get device type (UCL_CPU, UCL_GPU, UCL_ACCELERATOR, UCL_DEFAULT) - inline int device_type(const int i); + inline enum UCL_DEVICE_TYPE device_type(const int i); /// Returns true if host memory is efficiently addressable from device inline bool shared_memory() { return shared_memory(_device); } /// Returns true if host memory is efficiently addressable from device inline bool shared_memory(const int i) - { return _shared_mem_device(_properties[i].device_type); } + { return _shared_mem_device(_cl_devices[i]); } + /// Returns preferred vector width + inline int preferred_fp32_width() { return preferred_fp32_width(_device); } + /// Returns preferred vector width + inline int preferred_fp32_width(const int i) + {return _properties[i].preferred_vector_width32;} + /// Returns preferred vector width + inline int preferred_fp64_width() { return preferred_fp64_width(_device); } + /// Returns preferred vector width + inline int preferred_fp64_width(const int i) + {return _properties[i].preferred_vector_width64;} + /// Returns true if double precision is support for the current device inline bool double_precision() { return double_precision(_device); } /// Returns true if double precision is support for the device @@ -242,6 +268,18 @@ class UCL_Device { /// Get the maximum number of threads per block inline size_t group_size(const int i) { return _properties[i].work_group_size; } + /// Get the maximum number of threads per block in dimension 'dim' + inline size_t group_size_dim(const int dim) + { return group_size_dim(_device, dim); } + /// Get the maximum number of threads per block in dimension 'dim' + inline size_t group_size_dim(const int i, const int dim) + { return _properties[i].work_item_size[dim]; } + + /// Get the shared local memory size in bytes + inline size_t slm_size() { return slm_size(_device); } + /// Get the shared local memory size in bytes + inline size_t slm_size(const int i) + { return _properties[i].shared_mem; } /// Return the maximum memory pitch in bytes for current device inline size_t max_pitch() { return max_pitch(_device); } @@ -256,6 +294,12 @@ class UCL_Device { inline bool sharing_supported(const int i) { return true; } + /// True if the device is a sub-device + inline bool is_subdevice() + { return is_subdevice(_device); } + /// True if the device is a sub-device + inline bool is_subdevice(const int i) + { return _properties[i].is_subdevice; } /// True if splitting device into equal subdevices supported inline bool fission_equal() { return fission_equal(_device); } @@ -274,6 +318,18 @@ class UCL_Device { /// True if splitting device into subdevices by affinity domains supported inline bool fission_by_affinity(const int i) { return _properties[i].partition_affinity; } + /// True if the device has subgroup support + inline bool has_subgroup_support() + { return has_subgroup_support(_device); } + /// True if the device has subgroup support + inline bool has_subgroup_support(const int i) + { return _properties[i].has_subgroup_support; } + /// True if the device supports shuffle intrinsics + inline bool has_shuffle_support() + { return has_shuffle_support(_device); } + /// True if the device supports shuffle intrinsics + inline bool has_shuffle_support(const int i) + { return _properties[i].has_shuffle_support; } /// Maximum number of subdevices allowed from device fission inline int max_sub_devices() @@ -281,6 +337,12 @@ class UCL_Device { /// Maximum number of subdevices allowed from device fission inline int max_sub_devices(const int i) { return _properties[i].max_sub_devices; } + /// OpenCL version supported by the device + inline int cl_device_version() + { return cl_device_version(_device); } + /// OpenCL version supported by the device + inline int cl_device_version(const int i) + { return _properties[i].cl_device_version; } /// List all devices along with all properties inline void print_all(std::ostream &out); @@ -288,8 +350,14 @@ class UCL_Device { /// Return the OpenCL type for the device inline cl_device_id & cl_device() { return _cl_device; } - /// Select the platform that has accelerators - inline int set_platform_accelerator(int pid=-1); + /// Automatically set the platform by type, vendor, and/or CU count + /** If first_device is positive, search restricted to platforms containing + * this device IDs. If ndevices is positive, search is restricted + * to platforms with at least that many devices **/ + inline int auto_set_platform(const enum UCL_DEVICE_TYPE type=UCL_GPU, + const std::string vendor="", + const int ndevices=-1, + const int first_device=-1); private: int _num_platforms; // Number of platforms @@ -322,8 +390,7 @@ UCL_Device::UCL_Device() { return; } else _num_platforms=static_cast(nplatforms); - // note that platform 0 may not necessarily be associated with accelerators - set_platform_accelerator(); + set_platform(0); } UCL_Device::~UCL_Device() { @@ -332,6 +399,14 @@ UCL_Device::~UCL_Device() { void UCL_Device::clear() { _properties.clear(); + + #ifdef GERYON_NUMA_FISSION + #ifdef CL_VERSION_1_2 + for (int i=0; i<_cl_devices.size(); i++) + CL_DESTRUCT_CALL(clReleaseDevice(_cl_devices[i])); + #endif + #endif + _cl_devices.clear(); if (_device>-1) { for (size_t i=0; i<_cq.size(); i++) { @@ -341,6 +416,7 @@ void UCL_Device::clear() { CL_DESTRUCT_CALL(clReleaseContext(_context)); } _device=-1; + _num_devices=0; } int UCL_Device::set_platform(int pid) { @@ -370,11 +446,51 @@ int UCL_Device::set_platform(int pid) { CL_SAFE_CALL(clGetDeviceIDs(_cl_platform,CL_DEVICE_TYPE_ALL,n,device_list, &n)); + #ifndef GERYON_NUMA_FISSION // --- Store properties for each device for (int i=0; i<_num_devices; i++) { _cl_devices.push_back(device_list[i]); add_properties(device_list[i]); } + #else + // --- Create sub-devices for anything partitionable by NUMA and store props + int num_unpart = _num_devices; + _num_devices = 0; + for (int i=0; i 1) { + subdevice_list = new cl_device_id[num_subdevices]; + CL_SAFE_CALL(clCreateSubDevices(device_list[i], props, num_subdevices, + subdevice_list, &num_subdevices)); + } + #endif + + for (int j=0; j 1) delete[] subdevice_list; + } // for i + #endif + delete[] device_list; return UCL_SUCCESS; } @@ -429,11 +545,18 @@ void UCL_Device::add_properties(cl_device_id device_list) { sizeof(cl_uint),&op.alignment,nullptr)); op.alignment/=8; + cl_uint float_width; + CL_SAFE_CALL(clGetDeviceInfo(device_list, + CL_DEVICE_PREFERRED_VECTOR_WIDTH_FLOAT, + sizeof(float_width),&float_width,nullptr)); + op.preferred_vector_width32=float_width; + // Determine if double precision is supported cl_uint double_width; CL_SAFE_CALL(clGetDeviceInfo(device_list, CL_DEVICE_PREFERRED_VECTOR_WIDTH_DOUBLE, sizeof(double_width),&double_width,nullptr)); + op.preferred_vector_width64=double_width; if (double_width==0) op.double_precision=false; else @@ -452,9 +575,14 @@ void UCL_Device::add_properties(cl_device_id device_list) { op.ecc_support=true; op.c_version=""; + op.is_subdevice=false; op.partition_equal=false; op.partition_counts=false; op.partition_affinity=false; + op.max_sub_devices=1; + op.cl_device_version=0; + op.has_subgroup_support=false; + op.has_shuffle_support=false; #ifdef CL_VERSION_1_2 size_t return_bytes; @@ -463,6 +591,13 @@ void UCL_Device::add_properties(cl_device_id device_list) { op.c_version=buffer; cl_device_partition_property pinfo[4]; + CL_SAFE_CALL(clGetDeviceInfo(device_list, CL_DEVICE_PARTITION_TYPE, + 4*sizeof(cl_device_partition_property), + &pinfo, &return_bytes)); + if (return_bytes == 0) op.is_subdevice=false; + else if (pinfo[0]) op.is_subdevice=true; + else op.is_subdevice=false; + CL_SAFE_CALL(clGetDeviceInfo(device_list, CL_DEVICE_PARTITION_PROPERTIES, 4*sizeof(cl_device_partition_property), @@ -480,6 +615,46 @@ void UCL_Device::add_properties(cl_device_id device_list) { CL_SAFE_CALL(clGetDeviceInfo(device_list, CL_DEVICE_PARTITION_MAX_SUB_DEVICES, sizeof(cl_uint),&op.max_sub_devices,nullptr)); + + CL_SAFE_CALL(clGetDeviceInfo(device_list,CL_DEVICE_VERSION,1024,buffer,nullptr)); + int cl_version_maj = buffer[7] - '0'; + int cl_version_min = buffer[9] - '0'; + op.cl_device_version = cl_version_maj * 100 + cl_version_min * 10; + + size_t ext_str_size_ret; + CL_SAFE_CALL(clGetDeviceInfo(device_list, CL_DEVICE_EXTENSIONS, 0, nullptr, + &ext_str_size_ret)); + char buffer2[ext_str_size_ret]; + CL_SAFE_CALL(clGetDeviceInfo(device_list, CL_DEVICE_EXTENSIONS, + ext_str_size_ret, buffer2, nullptr)); + #if defined(CL_VERSION_2_1) || defined(CL_VERSION_3_0) + if (op.cl_device_version >= 210) { + if ((std::string(buffer2).find("cl_khr_subgroups") != std::string::npos) || + (std::string(buffer2).find("cl_intel_subgroups") != std::string::npos)) + op.has_subgroup_support=true; + if (std::string(buffer2).find("cl_intel_subgroups") != std::string::npos) + op.has_shuffle_support=true; + } + #endif + if (std::string(buffer2).find("cl_nv_device_attribute_query") != + std::string::npos) { + #ifndef CL_DEVICE_COMPUTE_CAPABILITY_MAJOR_NV + #define CL_DEVICE_COMPUTE_CAPABILITY_MAJOR_NV 0x4000 + #endif + #ifndef CL_DEVICE_COMPUTE_CAPABILITY_MINOR_NV + #define CL_DEVICE_COMPUTE_CAPABILITY_MINOR_NV 0x4001 + #endif + cl_uint major, minor; + CL_SAFE_CALL(clGetDeviceInfo(device_list, + CL_DEVICE_COMPUTE_CAPABILITY_MAJOR_NV, + sizeof(cl_uint), &major, nullptr)); + CL_SAFE_CALL(clGetDeviceInfo(device_list, + CL_DEVICE_COMPUTE_CAPABILITY_MINOR_NV, + sizeof(cl_uint), &minor, nullptr)); + double arch = static_cast(minor)/10+major; + if (arch >= 3.0) + op.has_shuffle_support=true; + } #endif _properties.push_back(op); @@ -516,7 +691,7 @@ std::string UCL_Device::device_type_name(const int i) { } // Get a string telling the type of the device -int UCL_Device::device_type(const int i) { +enum UCL_DEVICE_TYPE UCL_Device::device_type(const int i) { if (_properties[i].device_type==CL_DEVICE_TYPE_CPU) return UCL_CPU; else if (_properties[i].device_type==CL_DEVICE_TYPE_GPU) @@ -529,14 +704,8 @@ int UCL_Device::device_type(const int i) { // Set the CUDA device to the specified device number int UCL_Device::set(int num) { - cl_device_id *device_list = new cl_device_id[_num_devices]; - cl_uint n; - CL_SAFE_CALL(clGetDeviceIDs(_cl_platform,CL_DEVICE_TYPE_ALL,_num_devices, - device_list,&n)); - _device=num; - _cl_device=device_list[_device]; - delete[] device_list; + _cl_device=_cl_devices[_device]; return create_context(); } @@ -555,6 +724,11 @@ void UCL_Device::print_all(std::ostream &out) { out << "\nDevice " << i << ": \"" << name(i).c_str() << "\"\n"; out << " Type of device: " << device_type_name(i).c_str() << std::endl; + out << " Is a subdevice: "; + if (is_subdevice(i)) + out << "Yes\n"; + else + out << "No\n"; out << " Double precision support: "; if (double_precision(i)) out << "Yes\n"; @@ -613,33 +787,93 @@ void UCL_Device::print_all(std::ostream &out) { out << "No\n"; out << " Maximum subdevices from fission: " << max_sub_devices(i) << std::endl; + out << " Shared memory system: "; + if (shared_memory(i)) + out << "Yes\n"; + else + out << "No\n"; } } } -// Select the platform that is associated with accelerators -// if pid < 0, select the first platform -int UCL_Device::set_platform_accelerator(int pid) { - if (pid < 0) { - int found = 0; - for (int n=0; n<_num_platforms; n++) { - set_platform(n); - for (int i=0; i -1) { + if (ndevices) + last_device = first_device + ndevices - 1; + else + last_device = first_device; + } + + bool vendor_match=false; + bool type_match=false; + int max_cus=0; + int best_platform=0; + + std::string vendor_upper=vendor; + for (int i=0; i='a') + vendor_upper[i]=toupper(vendor_upper[i]); + + for (int n=0; n<_num_platforms; n++) { + set_platform(n); + if (last_device > -1 && last_device >= num_devices()) continue; + if (ndevices > num_devices()) continue; + + int first_id=0; + int last_id=num_devices()-1; + if (last_device > -1) { + first_id=first_device; + last_id=last_device; + } + + if (vendor_upper!="") { + std::string pname = platform_name(); + for (int i=0; i='a') + pname[i]=toupper(pname[i]); + + if (pname.find(vendor_upper)!=std::string::npos) { + if (vendor_match == false) { + best_platform=n; + max_cus=0; + vendor_match=true; + } + } else if (vendor_match) + continue; + } + + if (type != UCL_DEFAULT) { + bool ptype_matched=false; + for (int d=first_id; d<=last_id; d++) { + if (type==device_type(d)) { + if (type_match == false) { + best_platform=n; + max_cus=0; + type_match=true; + ptype_matched=true; + } + } + } + if (type_match==true && ptype_matched==false) + continue; + } + + for (int d=first_id; d<=last_id; d++) { + if (cus(d) > max_cus) { + best_platform=n; + max_cus=cus(d); } - if (found) return UCL_SUCCESS; } - return UCL_ERROR; - } else { - return set_platform(pid); } + return set_platform(best_platform); } -} // namespace ucl_opencl +} // namespace ucl_opencl #endif diff --git a/lib/gpu/geryon/ocl_kernel.h b/lib/gpu/geryon/ocl_kernel.h index 77593f4515..23f9baa09e 100644 --- a/lib/gpu/geryon/ocl_kernel.h +++ b/lib/gpu/geryon/ocl_kernel.h @@ -2,6 +2,7 @@ ocl_kernel.h ------------------- W. Michael Brown + Nitin Dhamankar (Intel) Utilities for dealing with OpenCL kernels @@ -26,6 +27,7 @@ #include "ocl_device.h" #include +#include namespace ucl_opencl { @@ -93,7 +95,7 @@ class UCL_Program { /// Load a program from a string and compile with flags inline int load_string(const void *program, const char *flags="", - std::string *log=nullptr) { + std::string *log=nullptr, FILE* foutput=nullptr) { cl_int error_flag; const char *prog=(const char *)program; _program=clCreateProgramWithSource(_context,1,&prog,nullptr,&error_flag); @@ -107,27 +109,66 @@ class UCL_Program { sizeof(cl_build_status),&build_status, nullptr)); - if (build_status != CL_SUCCESS || log!=nullptr) { + #ifdef GERYON_KERNEL_DUMP + { size_t ms; - CL_SAFE_CALL(clGetProgramBuildInfo(_program,_device,CL_PROGRAM_BUILD_LOG,0, - nullptr, &ms)); + CL_SAFE_CALL(clGetProgramBuildInfo(_program,_device,CL_PROGRAM_BUILD_LOG, + 0,NULL,&ms)); char *build_log = new char[ms]; - CL_SAFE_CALL(clGetProgramBuildInfo(_program,_device,CL_PROGRAM_BUILD_LOG,ms, - build_log, nullptr)); + CL_SAFE_CALL(clGetProgramBuildInfo(_program,_device,CL_PROGRAM_BUILD_LOG, + ms,build_log, NULL)); + std::cout << std::endl << std::endl + << "--------------------------------------------------------\n" + << " UCL PROGRAM DUMP\n" + << "--------------------------------------------------------\n" + << flags << std::endl + << "--------------------------------------------------------\n" + << prog << std::endl + << "--------------------------------------------------------\n" + << build_log + << "--------------------------------------------------------\n" + << std::endl << std::endl; + } + #endif + + if (build_status != CL_SUCCESS || log!=NULL) { + size_t ms; + CL_SAFE_CALL(clGetProgramBuildInfo(_program,_device,CL_PROGRAM_BUILD_LOG, + 0,NULL,&ms)); + char *build_log = new char[ms]; + CL_SAFE_CALL(clGetProgramBuildInfo(_program,_device,CL_PROGRAM_BUILD_LOG, + ms,build_log, NULL)); if (log!=nullptr) *log=std::string(build_log); if (build_status != CL_SUCCESS) { #ifndef UCL_NO_EXIT - std::cerr << std::endl - << "----------------------------------------------------------\n" - << " UCL Error: Error compiling OpenCL Program (" - << build_status << ") ...\n" - << "----------------------------------------------------------\n"; + std::cerr << std::endl << std::endl + << "----------------------------------------------------------\n" + << " UCL Error: Error compiling OpenCL Program (" + << build_status << ") ...\n" + << "----------------------------------------------------------\n"; std::cerr << build_log << std::endl; + std::cerr << + "----------------------------------------------------------\n" + << std::endl << std::endl; #endif - delete[] build_log; + if (foutput != NULL) { + fprintf(foutput,"\n\n"); + fprintf(foutput, + "----------------------------------------------------------\n"); + fprintf(foutput, + " UCL Error: Error compiling OpenCL Program (%d) ...\n", + build_status); + fprintf(foutput, + "----------------------------------------------------------\n"); + fprintf(foutput,"%s\n",build_log); + fprintf(foutput, + "----------------------------------------------------------\n"); + fprintf(foutput,"\n\n"); + } + delete[] build_log; return UCL_COMPILE_ERROR; } else delete[] build_log; } @@ -141,6 +182,7 @@ class UCL_Program { inline void cq(command_queue &cq_in) { _cq=cq_in; } friend class UCL_Kernel; + friend class UCL_Const; private: bool _init_done; cl_program _program; @@ -322,9 +364,45 @@ class UCL_Kernel { inline void cq(command_queue &cq_in) { _cq=cq_in; } #include "ucl_arg_kludge.h" + #if defined(CL_VERSION_2_1) || defined(CL_VERSION_3_0) + inline size_t max_subgroup_size(const size_t block_size_x) { + size_t block_size = block_size_x; + CL_SAFE_CALL(clGetKernelSubGroupInfo(_kernel, _device, + CL_KERNEL_MAX_SUB_GROUP_SIZE_FOR_NDRANGE, + sizeof(block_size), (void *) &block_size, + sizeof(size_t), (void *) &_mx_subgroup_sz, + NULL)); + return _mx_subgroup_sz; + } + + inline size_t max_subgroup_size(const size_t block_size_x, + const size_t block_size_y) { + size_t block_size[2] { block_size_x, block_size_y }; + CL_SAFE_CALL(clGetKernelSubGroupInfo(_kernel, _device, + CL_KERNEL_MAX_SUB_GROUP_SIZE_FOR_NDRANGE, + sizeof(block_size), (void *) &block_size, + sizeof(size_t), (void *) &_mx_subgroup_sz, + NULL)); + return _mx_subgroup_sz; + } + + inline size_t max_subgroup_size(const size_t block_size_x, + const size_t block_size_y, + const size_t block_size_z) { + size_t block_size[3] { block_size_x, block_size_y, block_size_z }; + CL_SAFE_CALL(clGetKernelSubGroupInfo(_kernel, _device, + CL_KERNEL_MAX_SUB_GROUP_SIZE_FOR_NDRANGE, + sizeof(block_size), (void *) &block_size, + sizeof(size_t), (void *) &_mx_subgroup_sz, + NULL)); + return _mx_subgroup_sz; + } + #endif + private: cl_kernel _kernel; cl_program _program; + cl_device_id _device; cl_uint _dimensions; size_t _block_size[3]; size_t _num_blocks[3]; @@ -338,6 +416,11 @@ class UCL_Kernel { unsigned _kernel_info_nargs; //std::string _kernel_info_args[256]; #endif + + #ifdef CL_VERSION_2_1 + size_t _mx_subgroup_sz; // Maximum sub-group size for this kernel + #endif + }; inline int UCL_Kernel::set_function(UCL_Program &program, const char *function) { @@ -347,6 +430,7 @@ inline int UCL_Kernel::set_function(UCL_Program &program, const char *function) CL_SAFE_CALL(clRetainCommandQueue(_cq)); _program=program._program; CL_SAFE_CALL(clRetainProgram(_program)); + _device=program._device; cl_int error_flag; _kernel=clCreateKernel(program._program,function,&error_flag); @@ -380,8 +464,11 @@ inline int UCL_Kernel::set_function(UCL_Program &program, const char *function) } void UCL_Kernel::run() { - CL_SAFE_CALL(clEnqueueNDRangeKernel(_cq,_kernel,_dimensions,nullptr, - _num_blocks,_block_size,0,nullptr,nullptr)); + CL_SAFE_CALL(clEnqueueNDRangeKernel(_cq,_kernel,_dimensions,NULL, + _num_blocks,_block_size,0,NULL,NULL)); + #ifdef GERYON_OCL_FLUSH + ucl_flush(_cq); + #endif } } // namespace diff --git a/lib/gpu/geryon/ocl_macros.h b/lib/gpu/geryon/ocl_macros.h index aeff689859..5fb7665817 100644 --- a/lib/gpu/geryon/ocl_macros.h +++ b/lib/gpu/geryon/ocl_macros.h @@ -4,14 +4,6 @@ #include #include -/* We default to OpenCL 1.2 as target version for now as - * there are known issues with OpenCL 2.0 and later. - * This is also to silence warnings from generic OpenCL headers */ - -#if !defined(CL_TARGET_OPENCL_VERSION) -#define CL_TARGET_OPENCL_VERSION 120 -#endif - #ifdef __APPLE__ #include #else diff --git a/lib/gpu/geryon/ocl_memory.h b/lib/gpu/geryon/ocl_memory.h index 740020ab18..8937d4145a 100644 --- a/lib/gpu/geryon/ocl_memory.h +++ b/lib/gpu/geryon/ocl_memory.h @@ -106,9 +106,9 @@ inline int _host_alloc(mat_type &mat, copy_type &cm, const size_t n, mat.cbegin()=clCreateBuffer(context,buffer_perm,n,nullptr,&error_flag); if (error_flag != CL_SUCCESS) return UCL_MEMORY_ERROR; - *mat.host_ptr() = (typename mat_type::data_type*) - clEnqueueMapBuffer(cm.cq(),mat.cbegin(),CL_TRUE, - map_perm,0,n,0,nullptr,nullptr,nullptr); + *mat.host_ptr() = (typename mat_type::data_type*) + clEnqueueMapBuffer(cm.cq(),mat.cbegin(),CL_TRUE, + map_perm,0,n,0,NULL,NULL,NULL); mat.cq()=cm.cq(); CL_SAFE_CALL(clRetainCommandQueue(mat.cq())); @@ -116,18 +116,15 @@ inline int _host_alloc(mat_type &mat, copy_type &cm, const size_t n, } template -inline int _host_view(mat_type &mat, copy_type &cm, const size_t n) { +inline int _host_view(mat_type &mat, copy_type &cm, const size_t o, + const size_t n) { cl_int error_flag; - cl_context context; - CL_SAFE_CALL(clGetMemObjectInfo(cm.cbegin(),CL_MEM_CONTEXT,sizeof(context), - &context,nullptr)); - cl_mem_flags orig_flags; - CL_SAFE_CALL(clGetMemObjectInfo(cm.cbegin(),CL_MEM_FLAGS,sizeof(orig_flags), - &orig_flags,nullptr)); - orig_flags=orig_flags & ~CL_MEM_ALLOC_HOST_PTR; - - mat.cbegin()=clCreateBuffer(context, CL_MEM_USE_HOST_PTR | orig_flags, n, - *mat.host_ptr(), &error_flag); + cl_buffer_region subbuffer; + subbuffer.origin = o; + subbuffer.size = n; + mat.cbegin()=clCreateSubBuffer(cm.cbegin(), 0, + CL_BUFFER_CREATE_TYPE_REGION, &subbuffer, + &error_flag); CL_CHECK_ERR(error_flag); CL_SAFE_CALL(clRetainCommandQueue(mat.cq())); @@ -470,6 +467,9 @@ inline void _device_zero(mat_type &mat, const size_t n, command_queue &cq) { size_t kn=n/sizeof(typename mat_type::data_type); CL_SAFE_CALL(clEnqueueNDRangeKernel(cq,kzero,1,0,&kn,0,0,0,0)); #endif + #ifdef GERYON_OCL_FLUSH + ucl_flush(cq); + #endif } // -------------------------------------------------------------------------- @@ -585,7 +585,10 @@ template <> struct _ucl_memcpy<1,0> { std::cerr << "UCL_COPY 1NS\n"; #endif CL_SAFE_CALL(clEnqueueReadBuffer(cq,src.cbegin(),block,src_offset,n, - dst.begin(),0,nullptr,nullptr)); + dst.begin(),0,NULL,NULL)); + #ifdef GERYON_OCL_FLUSH + if (block==CL_FALSE) ucl_flush(cq); + #endif } template static inline void mc(p1 &dst, const size_t dpitch, const p2 &src, @@ -617,6 +620,9 @@ template <> struct _ucl_memcpy<1,0> { src_offset+=spitch; dst_offset+=dpitch; } + #ifdef GERYON_OCL_FLUSH + if (block==CL_FALSE) ucl_flush(cq); + #endif } }; @@ -637,7 +643,10 @@ template <> struct _ucl_memcpy<0,1> { std::cerr << "UCL_COPY 3NS\n"; #endif CL_SAFE_CALL(clEnqueueWriteBuffer(cq,dst.cbegin(),block,dst_offset,n, - src.begin(),0,nullptr,nullptr)); + src.begin(),0,NULL,NULL)); + #ifdef GERYON_OCL_FLUSH + if (block==CL_FALSE) ucl_flush(cq); + #endif } template static inline void mc(p1 &dst, const size_t dpitch, const p2 &src, @@ -669,6 +678,9 @@ template <> struct _ucl_memcpy<0,1> { src_offset+=spitch; dst_offset+=dpitch; } + #ifdef GERYON_OCL_FLUSH + if (block==CL_FALSE) ucl_flush(cq); + #endif } }; @@ -690,6 +702,9 @@ template struct _ucl_memcpy { #endif if (block==CL_TRUE) ucl_sync(cq); + #ifdef GERYON_OCL_FLUSH + else ucl_flush(cq); + #endif } template static inline void mc(p1 &dst, const size_t dpitch, const p2 &src, @@ -720,6 +735,9 @@ template struct _ucl_memcpy { #endif if (block==CL_TRUE) ucl_sync(cq); + #ifdef GERYON_OCL_FLUSH + else ucl_flush(cq); + #endif } }; diff --git a/lib/gpu/geryon/ocl_texture.h b/lib/gpu/geryon/ocl_texture.h index 0e60045f55..43de4b258c 100644 --- a/lib/gpu/geryon/ocl_texture.h +++ b/lib/gpu/geryon/ocl_texture.h @@ -53,6 +53,59 @@ class UCL_Texture { friend class UCL_Kernel; }; +/// Class storing a const global memory reference +class UCL_Const { + public: + UCL_Const() : _global_bytes(0), _active(false) {} + ~UCL_Const() { clear(); } + /// Construct with a specified global reference + inline UCL_Const(UCL_Program &prog, const char *global_name) + { get_global(prog,global_name); } + /// Set the global reference for this object + inline void get_global(UCL_Program &prog, const char *global_name) { + if (_active) { + CL_DESTRUCT_CALL(clReleaseContext(_context)); + CL_DESTRUCT_CALL(clReleaseCommandQueue(_cq)); + } + _active = true; + _context = prog._context; + _cq = prog._cq; + CL_SAFE_CALL(clRetainContext(_context)); + CL_SAFE_CALL(clRetainCommandQueue(_cq)); + } + /// Copy from array on host to const memory + template + inline void update_device(UCL_H_Vec &src, const int numel) { + const int bytes=numel*sizeof(numtyp); + if (_global_bytes < bytes) { + if (_global_bytes) CL_SAFE_CALL(clReleaseMemObject(_global)); + cl_int e; + _global = clCreateBuffer(_context, CL_MEM_READ_ONLY, bytes, NULL, &e); + CL_SAFE_CALL(e); + } + CL_SAFE_CALL(clEnqueueWriteBuffer(_cq, _global, CL_FALSE, 0, bytes, + (void *)src.begin(), 0, NULL, NULL)); + } + /// Get device ptr associated with object + inline const cl_mem * begin() const { return &_global; } + inline void clear() { + if (_global_bytes) CL_SAFE_CALL(clReleaseMemObject(_global)); + if (_active) { + CL_DESTRUCT_CALL(clReleaseContext(_context)); + CL_DESTRUCT_CALL(clReleaseCommandQueue(_cq)); + } + _global_bytes=0; + _active=false; + } + + private: + cl_mem _global; + size_t _global_bytes; + cl_context _context; + cl_command_queue _cq; + bool _active; +}; + } // namespace #endif diff --git a/lib/gpu/geryon/ocl_timer.h b/lib/gpu/geryon/ocl_timer.h index 8e8ffa929e..ca74312d51 100644 --- a/lib/gpu/geryon/ocl_timer.h +++ b/lib/gpu/geryon/ocl_timer.h @@ -61,7 +61,6 @@ class UCL_Timer { /// Initialize command queue for timing inline void init(UCL_Device &dev, command_queue &cq) { clear(); - t_factor=dev.timer_resolution()/1000000000.0; _cq=cq; clRetainCommandQueue(_cq); _initialized=true; @@ -124,17 +123,17 @@ class UCL_Timer { clReleaseEvent(start_event); clReleaseEvent(stop_event); has_measured_time = false; - return (tend-tstart)*t_factor; + return (tend-tstart)*1e-6; } /// Return the time (s) of last start to stop - Forces synchronization - inline double seconds() { return time()/1000.0; } + inline double seconds() { return time()*1e-3; } /// Return the total time in ms inline double total_time() { return _total_time; } /// Return the total time in seconds - inline double total_seconds() { return _total_time/1000.0; } + inline double total_seconds() { return _total_time*1e-3; } private: cl_event start_event, stop_event; diff --git a/lib/gpu/geryon/ucl_basemat.h b/lib/gpu/geryon/ucl_basemat.h index 07e23aebe7..51fd33d623 100644 --- a/lib/gpu/geryon/ucl_basemat.h +++ b/lib/gpu/geryon/ucl_basemat.h @@ -69,17 +69,17 @@ class UCL_BaseMat { /// Return the type/permissions of memory allocation /** Returns UCL_READ_WRITE, UCL_WRITE_ONLY, UCL_READ_ONLY, UCL_NOT_PINNED * or UCL_VIEW **/ + /// Assert that any ops in associate command queue have been issued to device + inline void flush() { ucl_flush(_cq); } + inline enum UCL_MEMOPT kind() const { return _kind; } inline bool shared_mem_device() { #ifdef _OCL_MAT cl_device_id device; CL_SAFE_CALL(clGetCommandQueueInfo(_cq,CL_QUEUE_DEVICE, - sizeof(cl_device_id),&device,nullptr)); - cl_device_type device_type; - CL_SAFE_CALL(clGetDeviceInfo(device,CL_DEVICE_TYPE, - sizeof(device_type),&device_type,nullptr)); - return _shared_mem_device(device_type); + sizeof(cl_device_id),&device,NULL)); + return _shared_mem_device(device); #else return false; #endif diff --git a/lib/gpu/geryon/ucl_d_vec.h b/lib/gpu/geryon/ucl_d_vec.h index cd2a90fe2d..e791f18f29 100644 --- a/lib/gpu/geryon/ucl_d_vec.h +++ b/lib/gpu/geryon/ucl_d_vec.h @@ -39,7 +39,7 @@ class UCL_D_Vec : public UCL_BaseMat { }; typedef numtyp data_type; - UCL_D_Vec() : _cols(0) {} + UCL_D_Vec() : _cols(0), _row_bytes(0) {} ~UCL_D_Vec() { _device_free(*this); } /// Construct with n columns diff --git a/lib/gpu/geryon/ucl_get_devices.cpp b/lib/gpu/geryon/ucl_get_devices.cpp index b8dfc6f7b1..5654bb40bd 100644 --- a/lib/gpu/geryon/ucl_get_devices.cpp +++ b/lib/gpu/geryon/ucl_get_devices.cpp @@ -44,10 +44,8 @@ using namespace ucl_hip; int main(int argc, char** argv) { UCL_Device cop; std::cout << "Found " << cop.num_platforms() << " platform(s).\n"; - if (cop.num_platforms()>0) { - std::cout << "Using platform: " << cop.platform_name() << std::endl; + if (cop.num_platforms()>0) cop.print_all(std::cout); - } return 0; } diff --git a/lib/gpu/geryon/ucl_h_mat.h b/lib/gpu/geryon/ucl_h_mat.h index 1df3c2de4b..41dad2b285 100644 --- a/lib/gpu/geryon/ucl_h_mat.h +++ b/lib/gpu/geryon/ucl_h_mat.h @@ -241,7 +241,7 @@ class UCL_H_Mat : public UCL_BaseMat { _array=input.begin()+offset; _end=_array+_cols; #ifdef _OCL_MAT - _host_view(*this,input,_row_bytes*_rows); + _host_view(*this,input,offset*sizeof(numtyp),_row_bytes*_rows); #endif } diff --git a/lib/gpu/geryon/ucl_h_vec.h b/lib/gpu/geryon/ucl_h_vec.h index a9d64349d9..5de0c312b0 100644 --- a/lib/gpu/geryon/ucl_h_vec.h +++ b/lib/gpu/geryon/ucl_h_vec.h @@ -39,7 +39,7 @@ class UCL_H_Vec : public UCL_BaseMat { }; typedef numtyp data_type; - UCL_H_Vec() : _cols(0) { + UCL_H_Vec() : _cols(0), _row_bytes(0) { #ifdef _OCL_MAT _carray=(cl_mem)(0); #endif @@ -135,7 +135,7 @@ class UCL_H_Vec : public UCL_BaseMat { _cols=cols; _row_bytes=_cols*sizeof(numtyp); this->_cq=input.cq(); - _array=input.begin(); + _array=(numtyp *)input.begin(); _end=_array+_cols; #ifdef _OCL_MAT _carray=input.cbegin(); @@ -240,10 +240,10 @@ class UCL_H_Vec : public UCL_BaseMat { _cols=cols; _row_bytes=_cols*sizeof(numtyp); this->_cq=input.cq(); - _array=input.begin()+offset; + _array=(numtyp *)input.begin()+offset; _end=_array+_cols; #ifdef _OCL_MAT - _host_view(*this,input,_row_bytes); + _host_view(*this,input,offset*sizeof(numtyp),_row_bytes); #endif } diff --git a/lib/gpu/geryon/ucl_vector.h b/lib/gpu/geryon/ucl_vector.h index 7fe2604de6..c03fd31fce 100644 --- a/lib/gpu/geryon/ucl_vector.h +++ b/lib/gpu/geryon/ucl_vector.h @@ -162,7 +162,9 @@ class UCL_Vector { inline void cq(command_queue &cq_in) { host.cq(cq_in); device.cq(cq_in); } /// Block until command_queue associated with matrix is complete inline void sync() { host.sync(); } - + /// Assert that any ops in associate command queue have been issued to device + inline void flush() { ucl_flush(host.cq()); } + ///Get the size of a row on the host (including any padding) in elements inline size_t row_size() const { return host.row_size(); } /// Get the size of a row on the host(including any padding) in bytes diff --git a/lib/gpu/lal_answer.cpp b/lib/gpu/lal_answer.cpp index 803b781286..e2478a64e5 100644 --- a/lib/gpu/lal_answer.cpp +++ b/lib/gpu/lal_answer.cpp @@ -14,6 +14,9 @@ ***************************************************************************/ #include "lal_answer.h" +#if (LAL_USE_OMP == 1) +#include +#endif namespace LAMMPS_AL { #define AnswerT Answer @@ -56,7 +59,7 @@ bool AnswerT::alloc(const int inum) { template bool AnswerT::init(const int inum, const bool charge, const bool rot, - UCL_Device &devi) { + UCL_Device &devi) { clear(); bool success=true; @@ -81,6 +84,10 @@ bool AnswerT::init(const int inum, const bool charge, const bool rot, _time_cast=0.0; _time_cpu_idle=0.0; + success=success && (error_flag.alloc(1,*dev,UCL_READ_WRITE, + UCL_WRITE_ONLY)==UCL_SUCCESS); + if (success) error_flag.zero(); + return success && alloc(ef_inum); } @@ -111,6 +118,7 @@ bool AnswerT::add_fields(const bool charge, const bool rot) { template void AnswerT::clear() { _gpu_bytes=0; + error_flag.clear(); if (!_allocated) return; _allocated=false; @@ -138,12 +146,21 @@ double AnswerT::host_memory_usage() const { template void AnswerT::copy_answers(const bool eflag, const bool vflag, - const bool ef_atom, const bool vf_atom) { + const bool ef_atom, const bool vf_atom, + const int red_blocks) { time_answer.start(); _eflag=eflag; _vflag=vflag; _ef_atom=ef_atom; _vf_atom=vf_atom; + #ifdef LAL_NO_BLOCK_REDUCE + _ev_stride=_inum; + #else + if (ef_atom || vf_atom) + _ev_stride=_inum; + else + _ev_stride=red_blocks; + #endif int csize=_ev_fields; if (!eflag) @@ -152,20 +169,24 @@ void AnswerT::copy_answers(const bool eflag, const bool vflag, csize-=6; if (csize>0) - engv.update_host(_inum*csize,true); + engv.update_host(_ev_stride*csize,true); if (_rot) force.update_host(_inum*4*2,true); else force.update_host(_inum*4,true); time_answer.stop(); + + #ifndef GERYON_OCL_FLUSH + force.flush(); + #endif } template void AnswerT::copy_answers(const bool eflag, const bool vflag, - const bool ef_atom, const bool vf_atom, - int *ilist) { + const bool ef_atom, const bool vf_atom, + int *ilist, const int red_blocks) { _ilist=ilist; - copy_answers(eflag,vflag,ef_atom,vf_atom); + copy_answers(eflag,vflag,ef_atom,vf_atom,red_blocks); } template @@ -177,21 +198,24 @@ double AnswerT::energy_virial(double *eatom, double **vatom, double evdwl=0.0; int vstart=0; if (_eflag) { - for (int i=0; i<_inum; i++) + #if (LAL_USE_OMP_SIMD == 1) + #pragma omp simd reduction(+:evdwl) + #endif + for (int i=0; i<_ev_stride; i++) evdwl+=engv[i]; if (_ef_atom) { if (_ilist==nullptr) { - for (int i=0; i<_inum; i++) + for (int i=0; i<_ev_stride; i++) eatom[i]+=engv[i]; } else { - for (int i=0; i<_inum; i++) + for (int i=0; i<_ev_stride; i++) eatom[_ilist[i]]+=engv[i]; } } - vstart=_inum; + vstart=_ev_stride; } if (_vflag) { - int iend=vstart+_inum; + int iend=vstart+_ev_stride; for (int j=0; j<6; j++) { for (int i=vstart; i void AnswerT::get_answers(double **f, double **tor) { - int fl=0; if (_ilist==nullptr) { - for (int i=0; i<_inum; i++) { - f[i][0]+=force[fl]; - f[i][1]+=force[fl+1]; - f[i][2]+=force[fl+2]; - fl+=4; - } - if (_rot) { - for (int i=0; i<_inum; i++) { - tor[i][0]+=force[fl]; - tor[i][1]+=force[fl+1]; - tor[i][2]+=force[fl+2]; - fl+=4; + typedef struct { double x,y,z; } vec3d; + typedef struct { acctyp x,y,z,w; } vec4d_t; + vec3d *fp=reinterpret_cast(&(f[0][0])); + vec4d_t *forcep=reinterpret_cast(&(force[0])); + + #if (LAL_USE_OMP == 1) + #pragma omp parallel + #endif + { + #if (LAL_USE_OMP == 1) + const int nthreads = omp_get_num_threads(); + const int tid = omp_get_thread_num(); + const int idelta = _inum / nthreads + 1; + const int ifrom = tid * idelta; + const int ito = std::min(ifrom + idelta, _inum); + #else + const int tid = 0; + const int ifrom = 0; + const int ito = _inum; + #endif + + for (int i=ifrom; i(&(tor[0][0])); + forcep=reinterpret_cast(&(force[_inum*4])); + for (int i=ifrom; i force; /// Energy and virial per-atom storage UCL_Vector engv; + /// Error flag + UCL_Vector error_flag; /// Device timers UCL_Timer time_answer; @@ -162,7 +166,7 @@ class Answer { bool alloc(const int inum); bool _allocated, _eflag, _vflag, _ef_atom, _vf_atom, _rot, _charge, _other; - int _max_local, _inum, _e_fields, _ev_fields, _ans_fields; + int _max_local, _inum, _e_fields, _ev_fields, _ans_fields, _ev_stride; int *_ilist; double _time_cast, _time_cpu_idle; diff --git a/lib/gpu/lal_atom.cpp b/lib/gpu/lal_atom.cpp index 7ce3e3e7ff..cda4d383b5 100644 --- a/lib/gpu/lal_atom.cpp +++ b/lib/gpu/lal_atom.cpp @@ -414,9 +414,9 @@ const char *atom=0; template void AtomT::compile_kernels(UCL_Device &dev) { - std::string flags = "-D"+std::string(OCL_VENDOR); + std::string flags = ""; atom_program=new UCL_Program(dev); - atom_program->load_string(atom,flags); + atom_program->load_string(atom,flags,nullptr,screen); k_cast_x.set_function(*atom_program,"kernel_cast_x"); _compiled=true; } diff --git a/lib/gpu/lal_atom.h b/lib/gpu/lal_atom.h index e39740d6c8..3cf97d94a0 100644 --- a/lib/gpu/lal_atom.h +++ b/lib/gpu/lal_atom.h @@ -24,6 +24,9 @@ #include "geryon/ocl_mat.h" #include "geryon/ocl_kernel.h" using namespace ucl_opencl; +#ifndef LAL_NO_OCL_EV_JIT +#define LAL_OCL_EV_JIT +#endif #elif defined(USE_CUDART) #include "geryon/nvc_timer.h" #include "geryon/nvc_mat.h" @@ -178,7 +181,7 @@ class Atom { ii+=m_size-n; } UCL_H_Vec view; - view.view((dev_typ*)buffer.begin(),m_size*m_size,*dev); + view.view_offset(0,buffer,m_size*m_size); ucl_copy(dev_v,view,false); } @@ -197,7 +200,26 @@ class Atom { ii+=m_size-n; } UCL_H_Vec view; - view.view((dev_typ*)buffer.begin(),m_size*m_size,*dev); + view.view_offset(0,buffer,m_size*m_size); + ucl_copy(dev_v,view,false); + } + + /// Pack LAMMPS atom type constants into 2 vectors and copy to device + template + inline void type_pack2(const int n, UCL_D_Vec &dev_v, + UCL_H_Vec &buffer, t1 ***one, t2 ***two) { + int ii=0; + for (int i=0; i(one[i][j][k]); + buffer[ii*2+1]=static_cast(two[i][j][k]); + ii++; + } + } + } + UCL_H_Vec view; + view.view_offset(0,buffer,n*n*n); ucl_copy(dev_v,view,false); } @@ -217,7 +239,7 @@ class Atom { ii+=m_size-n; } UCL_H_Vec view; - view.view((dev_typ*)buffer.begin(),m_size*m_size,*dev); + view.view_offset(0,buffer,m_size*m_size); ucl_copy(dev_v,view,false); } @@ -238,7 +260,7 @@ class Atom { ii+=m_size-n; } UCL_H_Vec view; - view.view((dev_typ*)buffer.begin(),m_size*m_size,*dev); + view.view_offset(0,buffer,m_size*m_size); ucl_copy(dev_v,view,false); } @@ -251,7 +273,7 @@ class Atom { buffer[i*2+1]=static_cast(two[i][i]); } UCL_H_Vec view; - view.view((dev_typ*)buffer.begin(),n,*dev); + view.view_offset(0,buffer,n); ucl_copy(dev_v,view,false); } @@ -261,6 +283,9 @@ class Atom { inline void data_unavail() { _x_avail=false; _q_avail=false; _quat_avail=false; _v_avail=false; _resized=false; } + typedef struct { double x,y,z; } vec3d; + typedef struct { numtyp x,y,z,w; } vec4d_t; + /// Cast positions and types to write buffer inline void cast_x_data(double **host_ptr, const int *host_type) { if (_x_avail==false) { @@ -269,13 +294,16 @@ class Atom { memcpy(host_x_cast.begin(),host_ptr[0],_nall*3*sizeof(double)); memcpy(host_type_cast.begin(),host_type,_nall*sizeof(int)); #else - int wl=0; + vec3d *host_p=reinterpret_cast(&(host_ptr[0][0])); + vec4d_t *xp=reinterpret_cast(&(x[0])); + #if (LAL_USE_OMP == 1) + #pragma omp parallel for schedule(static) + #endif for (int i=0; i<_nall; i++) { - x[wl]=host_ptr[i][0]; - x[wl+1]=host_ptr[i][1]; - x[wl+2]=host_ptr[i][2]; - x[wl+3]=host_type[i]; - wl+=4; + xp[i].x=host_p[i].x; + xp[i].y=host_p[i].y; + xp[i].z=host_p[i].z; + xp[i].w=host_type[i]; } #endif _time_cast+=MPI_Wtime()-t; @@ -320,6 +348,11 @@ class Atom { } else if (sizeof(numtyp)==sizeof(double)) memcpy(q.host.begin(),host_ptr,_nall*sizeof(numtyp)); else + #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1) + #pragma omp parallel for simd schedule(static) + #elif (LAL_USE_OMP_SIMD == 1) + #pragma omp simd + #endif for (int i=0; i<_nall; i++) q[i]=host_ptr[i]; _time_cast+=MPI_Wtime()-t; } @@ -346,6 +379,11 @@ class Atom { } else if (sizeof(numtyp)==sizeof(double)) memcpy(quat.host.begin(),host_ptr,_nall*4*sizeof(numtyp)); else + #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1) + #pragma omp parallel for simd schedule(static) + #elif (LAL_USE_OMP_SIMD == 1) + #pragma omp simd + #endif for (int i=0; i<_nall*4; i++) quat[i]=host_ptr[i]; _time_cast+=MPI_Wtime()-t; } @@ -370,13 +408,16 @@ class Atom { memcpy(host_v_cast.begin(),host_ptr[0],_nall*3*sizeof(double)); memcpy(host_tag_cast.begin(),host_tag,_nall*sizeof(int)); #else - int wl=0; + vec3d *host_p=reinterpret_cast(&(host_ptr[0][0])); + vec4d_t *vp=reinterpret_cast(&(v[0])); + #if (LAL_USE_OMP == 1) + #pragma omp parallel for schedule(static) + #endif for (int i=0; i<_nall; i++) { - v[wl]=host_ptr[i][0]; - v[wl+1]=host_ptr[i][1]; - v[wl+2]=host_ptr[i][2]; - v[wl+3]=host_tag[i]; - wl+=4; + vp[i].x=host_p[i].x; + vp[i].y=host_p[i].y; + vp[i].z=host_p[i].z; + vp[i].w=host_tag[i]; } #endif _time_cast+=MPI_Wtime()-t; diff --git a/lib/gpu/lal_aux_fun1.h b/lib/gpu/lal_aux_fun1.h index 5b7150d950..be00abbcef 100644 --- a/lib/gpu/lal_aux_fun1.h +++ b/lib/gpu/lal_aux_fun1.h @@ -40,170 +40,521 @@ nbor_begin+=offset; \ } -#if (ARCH < 300) +#define nbor_info_p(nbor_mem, nbor_stride, t_per_atom, ii, offset, \ + i, numj, stride, nbor_end, nbor_begin) \ + i=nbor_mem[ii]; \ + nbor_begin=ii+nbor_stride; \ + numj=nbor_mem[nbor_begin]; \ + nbor_begin+=nbor_stride+ii*(t_per_atom-1); \ + stride=fast_mul(t_per_atom,nbor_stride); \ + nbor_end=nbor_begin+fast_mul(numj/t_per_atom,stride)+(numj & \ + (t_per_atom-1)); \ + nbor_begin+=offset; -#define store_answers(f, energy, virial, ii, inum, tid, t_per_atom, offset, \ - eflag, vflag, ans, engv) \ - if (t_per_atom>1) { \ - __local acctyp red_acc[6][BLOCK_PAIR]; \ - red_acc[0][tid]=f.x; \ - red_acc[1][tid]=f.y; \ - red_acc[2][tid]=f.z; \ - red_acc[3][tid]=energy; \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - if (offset < s) { \ - for (int r=0; r<4; r++) \ - red_acc[r][tid] += red_acc[r][tid+s]; \ - } \ - } \ - f.x=red_acc[0][tid]; \ - f.y=red_acc[1][tid]; \ - f.z=red_acc[2][tid]; \ - energy=red_acc[3][tid]; \ - if (vflag>0) { \ - for (int r=0; r<6; r++) \ - red_acc[r][tid]=virial[r]; \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - if (offset < s) { \ - for (int r=0; r<6; r++) \ - red_acc[r][tid] += red_acc[r][tid+s]; \ - } \ - } \ - for (int r=0; r<6; r++) \ - virial[r]=red_acc[r][tid]; \ +#if (SHUFFLE_AVAIL == 0) + +#define simd_reduce_add1(width, local, offset, tid, one) \ + local[0][tid]=one; \ + for (unsigned int s=width/2; s>0; s>>=1) { \ + simdsync(); \ + if (offset < s) local[0][tid] += local[0][tid+s]; \ + } \ + if (offset==0) one=local[0][tid]; + +#define simd_reduce_add2(width, local, offset, tid, one, two) \ + local[0][tid]=one; \ + local[1][tid]=two; \ + for (unsigned int s=width/2; s>0; s>>=1) { \ + simdsync(); \ + if (offset < s) { \ + local[0][tid] += local[0][tid+s]; \ + local[1][tid] += local[1][tid+s]; \ } \ } \ if (offset==0) { \ - int ei=ii; \ - if (eflag>0) { \ - engv[ei]=energy*(acctyp)0.5; \ - ei+=inum; \ + one=local[0][tid]; \ + two=local[1][tid]; \ + } + +#define simd_reduce_add3(width, local, offset, tid, one, two, three) \ + local[0][tid]=one; \ + local[1][tid]=two; \ + local[2][tid]=three; \ + for (unsigned int s=width/2; s>0; s>>=1) { \ + simdsync(); \ + if (offset < s) { \ + local[0][tid] += local[0][tid+s]; \ + local[1][tid] += local[1][tid+s]; \ + local[2][tid] += local[2][tid+s]; \ } \ - if (vflag>0) { \ - for (int i=0; i<6; i++) { \ - engv[ei]=virial[i]*(acctyp)0.5; \ - ei+=inum; \ + } \ + if (offset==0) { \ + one=local[0][tid]; \ + two=local[1][tid]; \ + three=local[2][tid]; \ + } + +#define simd_reduce_add6(width, local, offset, tid, one, two, three, \ + four, five, six) \ + local[0][tid]=one; \ + local[1][tid]=two; \ + local[2][tid]=three; \ + local[3][tid]=four; \ + local[4][tid]=five; \ + local[5][tid]=six; \ + for (unsigned int s=width/2; s>0; s>>=1) { \ + simdsync(); \ + if (offset < s) { \ + local[0][tid] += local[0][tid+s]; \ + local[1][tid] += local[1][tid+s]; \ + local[2][tid] += local[2][tid+s]; \ + local[3][tid] += local[3][tid+s]; \ + local[4][tid] += local[4][tid+s]; \ + local[5][tid] += local[5][tid+s]; \ + } \ + } \ + if (offset==0) { \ + one=local[0][tid]; \ + two=local[1][tid]; \ + three=local[2][tid]; \ + four=local[3][tid]; \ + five=local[4][tid]; \ + six=local[5][tid]; \ + } + +#define simd_reduce_arr(trip, width, local, offset, tid, arr) \ + for (int r=0; r0; s>>=1) { \ + simdsync(); \ + if (offset < s) { \ + for (int r=0; rwidth/2; s>>=1) { \ + __syncthreads(); \ + if (tid < s) local[0][tid] += local[0][tid+s]; \ + } \ + if (tid0; s>>=1) { \ + simdsync(); \ + if (tid < s) local[0][tid] += local[0][tid+s]; \ + } \ + if (tid==0) one=local[0][tid]; \ + } + +#define block_reduce_add2(width, local, tid, one, two) \ + local[0][tid]=one; \ + local[1][tid]=two; \ + for (unsigned int s=BLOCK_SIZE_X/2; s>width/2; s>>=1) { \ + __syncthreads(); \ + if (tid < s) { \ + local[0][tid] += local[0][tid+s]; \ + local[1][tid] += local[1][tid+s]; \ + } \ + } \ + if (tid0; s>>=1) { \ + simdsync(); \ + if (tid < s) { \ + local[0][tid] += local[0][tid+s]; \ + local[1][tid] += local[1][tid+s]; \ + } \ + } \ + if (tid==0) { \ + one=local[0][tid]; \ + two=local[1][tid]; \ + } \ + } + +#define block_reduce_arr(trip, width, local, tid, arr) \ + for (int r=0; rwidth/2; s>>=1) { \ + __syncthreads(); \ + if (tid < s) { \ + for (int r=0; r0; s>>=1) { \ + simdsync(); \ + if (tid < s) { \ + for (int r=0; r1) { \ + simd_reduce_add3(t_per_atom, red_acc, offset, tid, f.x, f.y, f.z); \ + if (EVFLAG && (vflag==2 || eflag==2)) { \ + if (eflag) { \ + simdsync(); \ + simd_reduce_add1(t_per_atom, red_acc, offset, tid, energy); \ + } \ + if (vflag) { \ + simdsync(); \ + simd_reduce_arr(6, t_per_atom, red_acc, offset, tid, virial); \ + } \ + } \ + } \ + if (offset==0 && ii1) { \ - __local acctyp red_acc[6][BLOCK_PAIR]; \ - red_acc[0][tid]=f.x; \ - red_acc[1][tid]=f.y; \ - red_acc[2][tid]=f.z; \ - red_acc[3][tid]=energy; \ - red_acc[4][tid]=e_coul; \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - if (offset < s) { \ - for (int r=0; r<5; r++) \ - red_acc[r][tid] += red_acc[r][tid+s]; \ + simd_reduce_add3(t_per_atom, red_acc, offset, tid, f.x, f.y, f.z); \ + if (EVFLAG && (vflag==2 || eflag==2)) { \ + if (eflag) { \ + simdsync(); \ + simd_reduce_add2(t_per_atom, red_acc, offset, tid, energy, e_coul); \ } \ - } \ - f.x=red_acc[0][tid]; \ - f.y=red_acc[1][tid]; \ - f.z=red_acc[2][tid]; \ - energy=red_acc[3][tid]; \ - e_coul=red_acc[4][tid]; \ - if (vflag>0) { \ - for (int r=0; r<6; r++) \ - red_acc[r][tid]=virial[r]; \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - if (offset < s) { \ - for (int r=0; r<6; r++) \ - red_acc[r][tid] += red_acc[r][tid+s]; \ - } \ + if (vflag) { \ + simdsync(); \ + simd_reduce_arr(6, t_per_atom, red_acc, offset, tid, virial); \ } \ - for (int r=0; r<6; r++) \ - virial[r]=red_acc[r][tid]; \ } \ } \ - if (offset==0) { \ - int ei=ii; \ - if (eflag>0) { \ - engv[ei]=energy*(acctyp)0.5; \ - ei+=inum; \ - engv[ei]=e_coul*(acctyp)0.5; \ - ei+=inum; \ - } \ - if (vflag>0) { \ - for (int i=0; i<6; i++) { \ - engv[ei]=virial[i]*(acctyp)0.5; \ + if (offset==0 && ii0; s>>=1) one += shfl_down(one, s, width); + +#define simd_reduce_add2(width, one, two) \ + for (unsigned int s=width/2; s>0; s>>=1) { \ + one += shfl_down(one, s, width); \ + two += shfl_down(two, s, width); \ + } + +#define simd_reduce_add3(width, one, two, three) \ + for (unsigned int s=width/2; s>0; s>>=1) { \ + one += shfl_down(one, s, width); \ + two += shfl_down(two, s, width); \ + three += shfl_down(three, s, width); \ + } + +#define simd_reduce_add6(width, one, two, three, four, five, six) \ + for (unsigned int s=width/2; s>0; s>>=1) { \ + one += shfl_down(one, s, width); \ + two += shfl_down(two, s, width); \ + three += shfl_down(three, s, width); \ + four += shfl_down(four, s, width); \ + five += shfl_down(five, s, width); \ + six += shfl_down(six, s, width); \ + } + +#define simd_reduce_arr(trip, width, arr) \ + for (unsigned int s=width/2; s>0; s>>=1) { \ + for (int r=0; r1) { \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - f.x += shfl_xor(f.x, s, t_per_atom); \ - f.y += shfl_xor(f.y, s, t_per_atom); \ - f.z += shfl_xor(f.z, s, t_per_atom); \ - energy += shfl_xor(energy, s, t_per_atom); \ - } \ - if (vflag>0) { \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - for (int r=0; r<6; r++) \ - virial[r] += shfl_xor(virial[r], s, t_per_atom); \ - } \ + simd_reduce_add3(t_per_atom, f.x, f.y, f.z); \ + if (vflag==2 || eflag==2) { \ + if (eflag) \ + simd_reduce_add1(t_per_atom,energy); \ + if (vflag) \ + simd_reduce_arr(6, t_per_atom,virial); \ } \ } \ - if (offset==0) { \ - int ei=ii; \ - if (eflag>0) { \ - engv[ei]=energy*(acctyp)0.5; \ - ei+=inum; \ - } \ - if (vflag>0) { \ - for (int i=0; i<6; i++) { \ - engv[ei]=virial[i]*(acctyp)0.5; \ + if (offset==0 && ii 1; active_subgs /= vwidth) { \ + if (active_subgs < BLOCK_SIZE_X/simd_size()) __syncthreads(); \ + if (bnum < active_subgs) { \ + if (eflag) { \ + simd_reduce_add1(vwidth, energy); \ + if (voffset==0) red_acc[6][bnum] = energy; \ + } \ + if (vflag) { \ + simd_reduce_arr(6, vwidth, virial); \ + if (voffset==0) \ + for (int r=0; r<6; r++) red_acc[r][bnum]=virial[r]; \ + } \ + } \ + \ + __syncthreads(); \ + if (tid < active_subgs) { \ + if (eflag) energy = red_acc[6][tid]; \ + if (vflag) \ + for (int r = 0; r < 6; r++) virial[r] = red_acc[r][tid]; \ + } else { \ + if (eflag) energy = (acctyp)0; \ + if (vflag) for (int r = 0; r < 6; r++) virial[r] = (acctyp)0; \ + } \ + } \ + \ + if (bnum == 0) { \ + int ei=BLOCK_ID_X; \ + const int ev_stride=NUM_BLOCKS_X; \ + if (eflag) { \ + simd_reduce_add1(vwidth, energy); \ + if (tid==0) { \ + engv[ei]=energy*(acctyp)0.5; \ + ei+=ev_stride; \ + } \ + } \ + if (vflag) { \ + simd_reduce_arr(6, vwidth, virial); \ + if (tid==0) { \ + for (int r=0; r<6; r++) { \ + engv[ei]=virial[r]*(acctyp)0.5; \ + ei+=ev_stride; \ + } \ + } \ + } \ + } \ + } else if (offset==0 && ii1) { \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - f.x += shfl_xor(f.x, s, t_per_atom); \ - f.y += shfl_xor(f.y, s, t_per_atom); \ - f.z += shfl_xor(f.z, s, t_per_atom); \ - energy += shfl_xor(energy, s, t_per_atom); \ - e_coul += shfl_xor(e_coul, s, t_per_atom); \ - } \ - if (vflag>0) { \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - for (int r=0; r<6; r++) \ - virial[r] += shfl_xor(virial[r], s, t_per_atom); \ - } \ + simd_reduce_add3(t_per_atom, f.x, f.y, f.z); \ + if (vflag==2 || eflag==2) { \ + if (eflag) \ + simd_reduce_add2(t_per_atom,energy,e_coul); \ + if (vflag) \ + simd_reduce_arr(6, t_per_atom,virial); \ } \ } \ - if (offset==0) { \ - int ei=ii; \ - if (eflag>0) { \ - engv[ei]=energy*(acctyp)0.5; \ - ei+=inum; \ - engv[ei]=e_coul*(acctyp)0.5; \ - ei+=inum; \ - } \ - if (vflag>0) { \ - for (int i=0; i<6; i++) { \ - engv[ei]=virial[i]*(acctyp)0.5; \ + if (offset==0 && ii 1; active_subgs /= vwidth) { \ + if (active_subgs < BLOCK_SIZE_X/simd_size()) __syncthreads(); \ + if (bnum < active_subgs) { \ + if (eflag) { \ + simd_reduce_add2(vwidth, energy, e_coul); \ + if (voffset==0) { \ + red_acc[6][bnum] = energy; \ + red_acc[7][bnum] = e_coul; \ + } \ + } \ + if (vflag) { \ + simd_reduce_arr(6, vwidth, virial); \ + if (voffset==0) \ + for (int r=0; r<6; r++) red_acc[r][bnum]=virial[r]; \ + } \ + } \ + \ + __syncthreads(); \ + if (tid < active_subgs) { \ + if (eflag) { \ + energy = red_acc[6][tid]; \ + e_coul = red_acc[7][tid]; \ + } \ + if (vflag) \ + for (int r = 0; r < 6; r++) virial[r] = red_acc[r][tid]; \ + } else { \ + if (eflag) energy = e_coul = (acctyp)0; \ + if (vflag) for (int r = 0; r < 6; r++) virial[r] = (acctyp)0; \ + } \ + } \ + \ + if (bnum == 0) { \ + int ei=BLOCK_ID_X; \ + const int ev_stride=NUM_BLOCKS_X; \ + if (eflag) { \ + simd_reduce_add2(vwidth, energy, e_coul); \ + if (tid==0) { \ + engv[ei]=energy*(acctyp)0.5; \ + ei+=ev_stride; \ + engv[ei]=e_coul*(acctyp)0.5; \ + ei+=ev_stride; \ + } \ + } \ + if (vflag) { \ + simd_reduce_arr(6, vwidth, virial); \ + if (tid==0) { \ + for (int r=0; r<6; r++) { \ + engv[ei]=virial[r]*(acctyp)0.5; \ + ei+=ev_stride; \ + } \ + } \ + } \ + } \ + } else if (offset==0 && ii1) \ + simd_reduce_add3(t_per_atom, f.x, f.y, f.z); \ + if (offset==0 && ii1) \ + simd_reduce_add3(t_per_atom, f.x, f.y, f.z); \ + if (offset==0 && ii global_device; template -BaseAtomicT::BaseAtomic() : _compiled(false), _max_bytes(0) { +BaseAtomicT::BaseAtomic() : _compiled(false), _max_bytes(0), _onetype(0) { device=&global_device; ans=new Answer(); nbor=new Neighbor(); pair_program=nullptr; ucl_device=nullptr; + #if defined(LAL_OCL_EV_JIT) + pair_program_noev=nullptr; + #endif } template @@ -36,6 +39,10 @@ BaseAtomicT::~BaseAtomic() { k_pair_fast.clear(); k_pair.clear(); if (pair_program) delete pair_program; + #if defined(LAL_OCL_EV_JIT) + k_pair_noev.clear(); + if (pair_program_noev) delete pair_program_noev; + #endif } template @@ -49,7 +56,7 @@ int BaseAtomicT::init_atomic(const int nlocal, const int nall, const int max_nbors, const int maxspecial, const double cell_size, const double gpu_split, FILE *_screen, const void *pair_program, - const char *k_name) { + const char *k_name, const int onetype) { screen=_screen; int gpu_nbor=0; @@ -64,28 +71,29 @@ int BaseAtomicT::init_atomic(const int nlocal, const int nall, _gpu_host=1; _threads_per_atom=device->threads_per_atom(); - if (_threads_per_atom>1 && gpu_nbor==0) { - nbor->packing(true); - _nbor_data=&(nbor->dev_packed); - } else - _nbor_data=&(nbor->dev_nbor); int success=device->init(*ans,false,false,nlocal,nall,maxspecial); if (success!=0) return success; - success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host, - max_nbors,cell_size,false,_threads_per_atom); - if (success!=0) - return success; - if (ucl_device!=device->gpu) _compiled=false; ucl_device=device->gpu; atom=&device->atom; _block_size=device->pair_block_size(); - compile_kernels(*ucl_device,pair_program,k_name); + compile_kernels(*ucl_device,pair_program,k_name,onetype); + + if (_threads_per_atom>1 && gpu_nbor==0) { + nbor->packing(true); + _nbor_data=&(nbor->dev_packed); + } else + _nbor_data=&(nbor->dev_nbor); + + success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host, + max_nbors,cell_size,false,_threads_per_atom); + if (success!=0) + return success; // Initialize host-device load balancer hd_balancer.init(device,gpu_nbor,gpu_split); @@ -102,8 +110,8 @@ int BaseAtomicT::init_atomic(const int nlocal, const int nall, } template -void BaseAtomicT::estimate_gpu_overhead() { - device->estimate_gpu_overhead(1,_gpu_overhead,_driver_overhead); +void BaseAtomicT::estimate_gpu_overhead(const int add_kernels) { + device->estimate_gpu_overhead(1+add_kernels,_gpu_overhead,_driver_overhead); } template @@ -164,8 +172,8 @@ inline void BaseAtomicT::build_nbor_list(const int inum, const int host_inum, atom->cast_copy_x(host_x,host_type); int mn; - nbor->build_nbor_list(host_x, inum, host_inum, nall, *atom, sublo, subhi, tag, - nspecial, special, success, mn); + nbor->build_nbor_list(host_x, inum, host_inum, nall, *atom, sublo, subhi, + tag, nspecial, special, success, mn, ans->error_flag); double bytes=ans->gpu_bytes()+nbor->gpu_bytes(); if (bytes>_max_an_bytes) @@ -177,13 +185,27 @@ inline void BaseAtomicT::build_nbor_list(const int inum, const int host_inum, // --------------------------------------------------------------------------- template void BaseAtomicT::compute(const int f_ago, const int inum_full, - const int nall, double **host_x, int *host_type, - int *ilist, int *numj, int **firstneigh, - const bool eflag, const bool vflag, - const bool eatom, const bool vatom, - int &host_start, const double cpu_time, - bool &success) { + const int nall, double **host_x, int *host_type, + int *ilist, int *numj, int **firstneigh, + const bool eflag_in, const bool vflag_in, + const bool eatom, const bool vatom, + int &host_start, const double cpu_time, + bool &success) { acc_timers(); + int eflag, vflag; + if (eatom) eflag=2; + else if (eflag_in) eflag=1; + else eflag=0; + if (vatom) vflag=2; + else if (vflag_in) vflag=1; + else vflag=0; + + #ifdef LAL_NO_BLOCK_REDUCE + if (eflag) eflag=2; + if (vflag) vflag=2; + #endif + + set_kernel(eflag,vflag); if (inum_full==0) { host_start=0; // Make sure textures are correct if realloc by a different hybrid style @@ -207,8 +229,8 @@ void BaseAtomicT::compute(const int f_ago, const int inum_full, hd_balancer.start_timer(); atom->add_x_data(host_x,host_type); - loop(eflag,vflag); - ans->copy_answers(eflag,vflag,eatom,vatom,ilist); + const int red_blocks=loop(eflag,vflag); + ans->copy_answers(eflag_in,vflag_in,eatom,vatom,ilist,red_blocks); device->add_ans_object(ans); hd_balancer.stop_timer(); } @@ -218,14 +240,28 @@ void BaseAtomicT::compute(const int f_ago, const int inum_full, // --------------------------------------------------------------------------- template int ** BaseAtomicT::compute(const int ago, const int inum_full, - const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, tagint *tag, - int **nspecial, tagint **special, const bool eflag, - const bool vflag, const bool eatom, - const bool vatom, int &host_start, - int **ilist, int **jnum, - const double cpu_time, bool &success) { + const int nall, double **host_x, int *host_type, + double *sublo, double *subhi, tagint *tag, + int **nspecial, tagint **special, + const bool eflag_in, const bool vflag_in, + const bool eatom, const bool vatom, + int &host_start, int **ilist, int **jnum, + const double cpu_time, bool &success) { acc_timers(); + int eflag, vflag; + if (eatom) eflag=2; + else if (eflag_in) eflag=1; + else eflag=0; + if (vatom) vflag=2; + else if (vflag_in) vflag=1; + else vflag=0; + + #ifdef LAL_NO_BLOCK_REDUCE + if (eflag) eflag=2; + if (vflag) vflag=2; + #endif + + set_kernel(eflag,vflag); if (inum_full==0) { host_start=0; // Make sure textures are correct if realloc by a different hybrid style @@ -254,8 +290,8 @@ int ** BaseAtomicT::compute(const int ago, const int inum_full, *ilist=nbor->host_ilist.begin(); *jnum=nbor->host_acc.begin(); - loop(eflag,vflag); - ans->copy_answers(eflag,vflag,eatom,vatom); + const int red_blocks=loop(eflag,vflag); + ans->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks); device->add_ans_object(ans); hd_balancer.stop_timer(); @@ -270,19 +306,46 @@ double BaseAtomicT::host_memory_usage_atomic() const { template void BaseAtomicT::compile_kernels(UCL_Device &dev, const void *pair_str, - const char *kname) { - if (_compiled) + const char *kname, const int onetype) { + if (_compiled && _onetype==onetype) return; + _onetype=onetype; std::string s_fast=std::string(kname)+"_fast"; if (pair_program) delete pair_program; pair_program=new UCL_Program(dev); - pair_program->load_string(pair_str,device->compile_string().c_str()); + std::string oclstring = device->compile_string()+" -DEVFLAG=1"; + if (_onetype) oclstring+=" -DONETYPE="+device->toa(_onetype); + pair_program->load_string(pair_str,oclstring.c_str(),nullptr,screen); k_pair_fast.set_function(*pair_program,s_fast.c_str()); k_pair.set_function(*pair_program,kname); pos_tex.get_texture(*pair_program,"pos_tex"); + #if defined(LAL_OCL_EV_JIT) + oclstring = device->compile_string()+" -DEVFLAG=0"; + if (_onetype) oclstring+=" -DONETYPE="+device->toa(_onetype); + if (pair_program_noev) delete pair_program_noev; + pair_program_noev=new UCL_Program(dev); + pair_program_noev->load_string(pair_str,oclstring.c_str(),nullptr,screen); + k_pair_noev.set_function(*pair_program_noev,s_fast.c_str()); + #else + k_pair_sel = &k_pair_fast; + #endif + _compiled=true; + + #if defined(USE_OPENCL) && (defined(CL_VERSION_2_1) || defined(CL_VERSION_3_0)) + if (dev.cl_device_version() >= 210) { + size_t mx_subgroup_sz = k_pair_fast.max_subgroup_size(_block_size); + #if defined(LAL_OCL_EV_JIT) + mx_subgroup_sz = std::min(mx_subgroup_sz, k_pair_noev.max_subgroup_size(_block_size)); + #endif + if (_threads_per_atom > mx_subgroup_sz) + _threads_per_atom = mx_subgroup_sz; + device->set_simd_size(mx_subgroup_sz); + } + #endif + } template class BaseAtomic; diff --git a/lib/gpu/lal_base_atomic.h b/lib/gpu/lal_base_atomic.h index c97f42c50e..701675390f 100644 --- a/lib/gpu/lal_base_atomic.h +++ b/lib/gpu/lal_base_atomic.h @@ -53,10 +53,11 @@ class BaseAtomic { int init_atomic(const int nlocal, const int nall, const int max_nbors, const int maxspecial, const double cell_size, const double gpu_split, FILE *screen, - const void *pair_program, const char *k_name); + const void *pair_program, const char *k_name, + const int onetype=0); /// Estimate the overhead for GPU context changes and CPU driver - void estimate_gpu_overhead(); + void estimate_gpu_overhead(const int add_kernels=0); /// Check if there is enough storage for atom arrays and realloc if not /** \param success set to false if insufficient memory **/ @@ -100,7 +101,7 @@ class BaseAtomic { /// Accumulate timers inline void acc_timers() { if (device->time_device()) { - nbor->acc_timers(); + nbor->acc_timers(screen); time_pair.add_to_total(); atom->acc_timers(); ans->acc_timers(); @@ -179,23 +180,31 @@ class BaseAtomic { Neighbor *nbor; // ------------------------- DEVICE KERNELS ------------------------- - UCL_Program *pair_program; - UCL_Kernel k_pair_fast, k_pair; + UCL_Program *pair_program, *pair_program_noev; + UCL_Kernel k_pair_fast, k_pair, k_pair_noev, *k_pair_sel; inline int block_size() { return _block_size; } + inline void set_kernel(const int eflag, const int vflag) { + #if defined(LAL_OCL_EV_JIT) + if (eflag || vflag) k_pair_sel = &k_pair_fast; + else k_pair_sel = &k_pair_noev; + #endif + } + // --------------------------- TEXTURES ----------------------------- UCL_Texture pos_tex; protected: bool _compiled; - int _block_size, _threads_per_atom; + int _block_size, _threads_per_atom, _onetype; double _max_bytes, _max_an_bytes; double _gpu_overhead, _driver_overhead; UCL_D_Vec *_nbor_data; - void compile_kernels(UCL_Device &dev, const void *pair_string, const char *k); + void compile_kernels(UCL_Device &dev, const void *pair_string, const char *k, + const int onetype); - virtual void loop(const bool _eflag, const bool _vflag) = 0; + virtual int loop(const int eflag, const int vflag) = 0; }; } diff --git a/lib/gpu/lal_base_charge.cpp b/lib/gpu/lal_base_charge.cpp index d5a6e06222..b0d08e4df7 100644 --- a/lib/gpu/lal_base_charge.cpp +++ b/lib/gpu/lal_base_charge.cpp @@ -27,6 +27,9 @@ BaseChargeT::BaseCharge() : _compiled(false), _max_bytes(0) { nbor=new Neighbor(); pair_program=nullptr; ucl_device=nullptr; + #if defined(LAL_OCL_EV_JIT) + pair_program_noev=nullptr; + #endif } template @@ -36,6 +39,10 @@ BaseChargeT::~BaseCharge() { k_pair_fast.clear(); k_pair.clear(); if (pair_program) delete pair_program; + #if defined(LAL_OCL_EV_JIT) + k_pair_noev.clear(); + if (pair_program_noev) delete pair_program_noev; + #endif } template @@ -64,21 +71,11 @@ int BaseChargeT::init_atomic(const int nlocal, const int nall, _gpu_host=1; _threads_per_atom=device->threads_per_charge(); - if (_threads_per_atom>1 && gpu_nbor==0) { - nbor->packing(true); - _nbor_data=&(nbor->dev_packed); - } else - _nbor_data=&(nbor->dev_nbor); int success=device->init(*ans,true,false,nlocal,nall,maxspecial); if (success!=0) return success; - success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host, - max_nbors,cell_size,false,_threads_per_atom); - if (success!=0) - return success; - if (ucl_device!=device->gpu) _compiled=false; ucl_device=device->gpu; @@ -88,6 +85,17 @@ int BaseChargeT::init_atomic(const int nlocal, const int nall, _block_bio_size=device->block_bio_pair(); compile_kernels(*ucl_device,pair_program,k_name); + if (_threads_per_atom>1 && gpu_nbor==0) { + nbor->packing(true); + _nbor_data=&(nbor->dev_packed); + } else + _nbor_data=&(nbor->dev_nbor); + + success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host, + max_nbors,cell_size,false,_threads_per_atom); + if (success!=0) + return success; + // Initialize host-device load balancer hd_balancer.init(device,gpu_nbor,gpu_split); @@ -104,8 +112,8 @@ int BaseChargeT::init_atomic(const int nlocal, const int nall, } template -void BaseChargeT::estimate_gpu_overhead() { - device->estimate_gpu_overhead(1,_gpu_overhead,_driver_overhead); +void BaseChargeT::estimate_gpu_overhead(const int add_kernels) { + device->estimate_gpu_overhead(1+add_kernels,_gpu_overhead,_driver_overhead); } template @@ -166,8 +174,8 @@ inline void BaseChargeT::build_nbor_list(const int inum, const int host_inum, atom->cast_copy_x(host_x,host_type); int mn; - nbor->build_nbor_list(host_x, inum, host_inum, nall, *atom, sublo, subhi, tag, - nspecial, special, success, mn); + nbor->build_nbor_list(host_x, inum, host_inum, nall, *atom, sublo, subhi, + tag, nspecial, special, success, mn, ans->error_flag); double bytes=ans->gpu_bytes()+nbor->gpu_bytes(); if (bytes>_max_an_bytes) @@ -179,14 +187,28 @@ inline void BaseChargeT::build_nbor_list(const int inum, const int host_inum, // --------------------------------------------------------------------------- template void BaseChargeT::compute(const int f_ago, const int inum_full, - const int nall, double **host_x, int *host_type, - int *ilist, int *numj, int **firstneigh, - const bool eflag, const bool vflag, - const bool eatom, const bool vatom, - int &host_start, const double cpu_time, - bool &success, double *host_q, - const int nlocal, double *boxlo, double *prd) { + const int nall, double **host_x, int *host_type, + int *ilist, int *numj, int **firstneigh, + const bool eflag_in, const bool vflag_in, + const bool eatom, const bool vatom, + int &host_start, const double cpu_time, + bool &success, double *host_q, + const int nlocal, double *boxlo, double *prd) { acc_timers(); + int eflag, vflag; + if (eatom) eflag=2; + else if (eflag_in) eflag=1; + else eflag=0; + if (vatom) vflag=2; + else if (vflag_in) vflag=1; + else vflag=0; + + #ifdef LAL_NO_BLOCK_REDUCE + if (eflag) eflag=2; + if (vflag) vflag=2; + #endif + + set_kernel(eflag,vflag); if (inum_full==0) { host_start=0; // Make sure textures are correct if realloc by a different hybrid style @@ -215,8 +237,8 @@ void BaseChargeT::compute(const int f_ago, const int inum_full, device->precompute(f_ago,nlocal,nall,host_x,host_type,success,host_q, boxlo, prd); - loop(eflag,vflag); - ans->copy_answers(eflag,vflag,eatom,vatom,ilist); + const int red_blocks=loop(eflag,vflag); + ans->copy_answers(eflag_in,vflag_in,eatom,vatom,ilist,red_blocks); device->add_ans_object(ans); hd_balancer.stop_timer(); } @@ -226,15 +248,29 @@ void BaseChargeT::compute(const int f_ago, const int inum_full, // --------------------------------------------------------------------------- template int** BaseChargeT::compute(const int ago, const int inum_full, - const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, tagint *tag, - int **nspecial, tagint **special, const bool eflag, - const bool vflag, const bool eatom, - const bool vatom, int &host_start, - int **ilist, int **jnum, - const double cpu_time, bool &success, - double *host_q, double *boxlo, double *prd) { + const int nall, double **host_x, int *host_type, + double *sublo, double *subhi, tagint *tag, + int **nspecial, tagint **special, + const bool eflag_in, const bool vflag_in, + const bool eatom, const bool vatom, int &host_start, + int **ilist, int **jnum, + const double cpu_time, bool &success, + double *host_q, double *boxlo, double *prd) { acc_timers(); + int eflag, vflag; + if (eatom) eflag=2; + else if (eflag_in) eflag=1; + else eflag=0; + if (vatom) vflag=2; + else if (vflag_in) vflag=1; + else vflag=0; + + #ifdef LAL_NO_BLOCK_REDUCE + if (eflag) eflag=2; + if (vflag) vflag=2; + #endif + + set_kernel(eflag,vflag); if (inum_full==0) { host_start=0; // Make sure textures are correct if realloc by a different hybrid style @@ -269,8 +305,8 @@ int** BaseChargeT::compute(const int ago, const int inum_full, device->precompute(ago,inum_full,nall,host_x,host_type,success,host_q, boxlo, prd); - loop(eflag,vflag); - ans->copy_answers(eflag,vflag,eatom,vatom); + const int red_blocks=loop(eflag,vflag); + ans->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks); device->add_ans_object(ans); hd_balancer.stop_timer(); @@ -292,13 +328,37 @@ void BaseChargeT::compile_kernels(UCL_Device &dev, const void *pair_str, std::string s_fast=std::string(kname)+"_fast"; if (pair_program) delete pair_program; pair_program=new UCL_Program(dev); - pair_program->load_string(pair_str,device->compile_string().c_str()); + std::string oclstring = device->compile_string()+" -DEVFLAG=1"; + pair_program->load_string(pair_str,oclstring.c_str(),nullptr,screen); k_pair_fast.set_function(*pair_program,s_fast.c_str()); k_pair.set_function(*pair_program,kname); pos_tex.get_texture(*pair_program,"pos_tex"); q_tex.get_texture(*pair_program,"q_tex"); + #if defined(LAL_OCL_EV_JIT) + oclstring = device->compile_string()+" -DEVFLAG=0"; + if (pair_program_noev) delete pair_program_noev; + pair_program_noev=new UCL_Program(dev); + pair_program_noev->load_string(pair_str,oclstring.c_str(),nullptr,screen); + k_pair_noev.set_function(*pair_program_noev,s_fast.c_str()); + #else + k_pair_sel = &k_pair_fast; + #endif + _compiled=true; + + #if defined(USE_OPENCL) && (defined(CL_VERSION_2_1) || defined(CL_VERSION_3_0)) + if (dev.cl_device_version() >= 210) { + size_t mx_subgroup_sz = k_pair_fast.max_subgroup_size(_block_size); + #if defined(LAL_OCL_EV_JIT) + mx_subgroup_sz = std::min(mx_subgroup_sz, k_pair_noev.max_subgroup_size(_block_size)); + #endif + if (_threads_per_atom > mx_subgroup_sz) + _threads_per_atom = mx_subgroup_sz; + device->set_simd_size(mx_subgroup_sz); + } + #endif + } template class BaseCharge; diff --git a/lib/gpu/lal_base_charge.h b/lib/gpu/lal_base_charge.h index b6d3e9e3f8..6b8761092a 100644 --- a/lib/gpu/lal_base_charge.h +++ b/lib/gpu/lal_base_charge.h @@ -57,7 +57,7 @@ class BaseCharge { const void *pair_program, const char *k_name); /// Estimate the overhead for GPU context changes and CPU driver - void estimate_gpu_overhead(); + void estimate_gpu_overhead(const int add_kernels=0); /// Check if there is enough storage for atom arrays and realloc if not /** \param success set to false if insufficient memory **/ @@ -103,7 +103,7 @@ class BaseCharge { /// Accumulate timers inline void acc_timers() { if (device->time_device()) { - nbor->acc_timers(); + nbor->acc_timers(screen); time_pair.add_to_total(); atom->acc_timers(); ans->acc_timers(); @@ -177,9 +177,15 @@ class BaseCharge { Neighbor *nbor; // ------------------------- DEVICE KERNELS ------------------------- - UCL_Program *pair_program; - UCL_Kernel k_pair_fast, k_pair; + UCL_Program *pair_program, *pair_program_noev; + UCL_Kernel k_pair_fast, k_pair, k_pair_noev, *k_pair_sel; inline int block_size() { return _block_size; } + inline void set_kernel(const int eflag, const int vflag) { + #if defined(LAL_OCL_EV_JIT) + if (eflag || vflag) k_pair_sel = &k_pair_fast; + else k_pair_sel = &k_pair_noev; + #endif + } // --------------------------- TEXTURES ----------------------------- UCL_Texture pos_tex; @@ -194,7 +200,7 @@ class BaseCharge { void compile_kernels(UCL_Device &dev, const void *pair_string, const char *k); - virtual void loop(const bool _eflag, const bool _vflag) = 0; + virtual int loop(const int eflag, const int vflag) = 0; }; } diff --git a/lib/gpu/lal_base_dipole.cpp b/lib/gpu/lal_base_dipole.cpp index 57773a3b80..9781065b13 100644 --- a/lib/gpu/lal_base_dipole.cpp +++ b/lib/gpu/lal_base_dipole.cpp @@ -27,6 +27,9 @@ BaseDipoleT::BaseDipole() : _compiled(false), _max_bytes(0) { nbor=new Neighbor(); pair_program=nullptr; ucl_device=nullptr; + #if defined(LAL_OCL_EV_JIT) + pair_program_noev=nullptr; + #endif } template @@ -36,6 +39,10 @@ BaseDipoleT::~BaseDipole() { k_pair_fast.clear(); k_pair.clear(); if (pair_program) delete pair_program; + #if defined(LAL_OCL_EV_JIT) + k_pair_noev.clear(); + if (pair_program_noev) delete pair_program_noev; + #endif } template @@ -65,30 +72,30 @@ int BaseDipoleT::init_atomic(const int nlocal, const int nall, _gpu_host=1; _threads_per_atom=device->threads_per_charge(); - if (_threads_per_atom>1 && gpu_nbor==0) { - nbor->packing(true); - _nbor_data=&(nbor->dev_packed); - } else - _nbor_data=&(nbor->dev_nbor); int success=device->init(*ans,true,true,nlocal,nall,maxspecial); if (success!=0) return success; - success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host, - max_nbors,cell_size,false,_threads_per_atom); - if (success!=0) - return success; - if (ucl_device!=device->gpu) _compiled=false; ucl_device=device->gpu; atom=&device->atom; _block_size=device->pair_block_size(); - _block_bio_size=device->block_bio_pair(); compile_kernels(*ucl_device,pair_program,k_name); + if (_threads_per_atom>1 && gpu_nbor==0) { + nbor->packing(true); + _nbor_data=&(nbor->dev_packed); + } else + _nbor_data=&(nbor->dev_nbor); + + success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host, + max_nbors,cell_size,false,_threads_per_atom); + if (success!=0) + return success; + // Initialize host-device load balancer hd_balancer.init(device,gpu_nbor,gpu_split); @@ -168,8 +175,8 @@ inline void BaseDipoleT::build_nbor_list(const int inum, const int host_inum, atom->cast_copy_x(host_x,host_type); int mn; - nbor->build_nbor_list(host_x, inum, host_inum, nall, *atom, sublo, subhi, tag, - nspecial, special, success, mn); + nbor->build_nbor_list(host_x, inum, host_inum, nall, *atom, sublo, subhi, + tag, nspecial, special, success, mn, ans->error_flag); double bytes=ans->gpu_bytes()+nbor->gpu_bytes(); if (bytes>_max_an_bytes) @@ -183,12 +190,26 @@ template void BaseDipoleT::compute(const int f_ago, const int inum_full, const int nall, double **host_x, int *host_type, int *ilist, int *numj, int **firstneigh, - const bool eflag, const bool vflag, + const bool eflag_in, const bool vflag_in, const bool eatom, const bool vatom, int &host_start, const double cpu_time, bool &success, double *host_q, double **host_mu, const int nlocal, double *boxlo, double *prd) { acc_timers(); + int eflag, vflag; + if (eatom) eflag=2; + else if (eflag_in) eflag=1; + else eflag=0; + if (vatom) vflag=2; + else if (vflag_in) vflag=1; + else vflag=0; + + #ifdef LAL_NO_BLOCK_REDUCE + if (eflag) eflag=2; + if (vflag) vflag=2; + #endif + + set_kernel(eflag,vflag); if (inum_full==0) { host_start=0; // Make sure textures are correct if realloc by a different hybrid style @@ -219,8 +240,8 @@ void BaseDipoleT::compute(const int f_ago, const int inum_full, device->precompute(f_ago,nlocal,nall,host_x,host_type,success,host_q, boxlo, prd); - loop(eflag,vflag); - ans->copy_answers(eflag,vflag,eatom,vatom,ilist); + const int red_blocks=loop(eflag,vflag); + ans->copy_answers(eflag_in,vflag_in,eatom,vatom,ilist,red_blocks); device->add_ans_object(ans); hd_balancer.stop_timer(); } @@ -232,14 +253,28 @@ template int** BaseDipoleT::compute(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, double *sublo, double *subhi, tagint *tag, - int **nspecial, tagint **special, const bool eflag, - const bool vflag, const bool eatom, - const bool vatom, int &host_start, - int **ilist, int **jnum, + int **nspecial, tagint **special, + const bool eflag_in, const bool vflag_in, + const bool eatom, const bool vatom, + int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success, double *host_q, double **host_mu, double *boxlo, double *prd) { acc_timers(); + int eflag, vflag; + if (eatom) eflag=2; + else if (eflag_in) eflag=1; + else eflag=0; + if (vatom) vflag=2; + else if (vflag_in) vflag=1; + else vflag=0; + + #ifdef LAL_NO_BLOCK_REDUCE + if (eflag) eflag=2; + if (vflag) vflag=2; + #endif + + set_kernel(eflag,vflag); if (inum_full==0) { host_start=0; // Make sure textures are correct if realloc by a different hybrid style @@ -277,8 +312,8 @@ int** BaseDipoleT::compute(const int ago, const int inum_full, device->precompute(ago,inum_full,nall,host_x,host_type,success,host_q, boxlo, prd); - loop(eflag,vflag); - ans->copy_answers(eflag,vflag,eatom,vatom); + const int red_blocks=loop(eflag,vflag); + ans->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks); device->add_ans_object(ans); hd_balancer.stop_timer(); @@ -300,14 +335,38 @@ void BaseDipoleT::compile_kernels(UCL_Device &dev, const void *pair_str, std::string s_fast=std::string(kname)+"_fast"; if (pair_program) delete pair_program; pair_program=new UCL_Program(dev); - pair_program->load_string(pair_str,device->compile_string().c_str()); + std::string oclstring = device->compile_string()+" -DEVFLAG=1"; + pair_program->load_string(pair_str,oclstring.c_str(),nullptr,screen); k_pair_fast.set_function(*pair_program,s_fast.c_str()); k_pair.set_function(*pair_program,kname); pos_tex.get_texture(*pair_program,"pos_tex"); q_tex.get_texture(*pair_program,"q_tex"); mu_tex.get_texture(*pair_program,"mu_tex"); + #if defined(LAL_OCL_EV_JIT) + oclstring = device->compile_string()+" -DEVFLAG=0"; + if (pair_program_noev) delete pair_program_noev; + pair_program_noev=new UCL_Program(dev); + pair_program_noev->load_string(pair_str,oclstring.c_str(),nullptr,screen); + k_pair_noev.set_function(*pair_program_noev,s_fast.c_str()); + #else + k_pair_sel = &k_pair_fast; + #endif + _compiled=true; + + #if defined(USE_OPENCL) && (defined(CL_VERSION_2_1) || defined(CL_VERSION_3_0)) + if (dev.cl_device_version() >= 210) { + size_t mx_subgroup_sz = k_pair_fast.max_subgroup_size(_block_size); + #if defined(LAL_OCL_EV_JIT) + mx_subgroup_sz = std::min(mx_subgroup_sz, k_pair_noev.max_subgroup_size(_block_size)); + #endif + if (_threads_per_atom > mx_subgroup_sz) + _threads_per_atom = mx_subgroup_sz; + device->set_simd_size(mx_subgroup_sz); + } + #endif + } template class BaseDipole; diff --git a/lib/gpu/lal_base_dipole.h b/lib/gpu/lal_base_dipole.h index 856b69b56b..f7cefd9066 100644 --- a/lib/gpu/lal_base_dipole.h +++ b/lib/gpu/lal_base_dipole.h @@ -102,7 +102,7 @@ class BaseDipole { /// Accumulate timers inline void acc_timers() { if (device->time_device()) { - nbor->acc_timers(); + nbor->acc_timers(screen); time_pair.add_to_total(); atom->acc_timers(); ans->acc_timers(); @@ -176,9 +176,16 @@ class BaseDipole { Neighbor *nbor; // ------------------------- DEVICE KERNELS ------------------------- - UCL_Program *pair_program; - UCL_Kernel k_pair_fast, k_pair; + UCL_Program *pair_program, *pair_program_noev; + UCL_Kernel k_pair_fast, k_pair, k_pair_noev, *k_pair_sel; inline int block_size() { return _block_size; } + inline void set_kernel(const int eflag, const int vflag) { + #if defined(LAL_OCL_EV_JIT) + if (eflag || vflag) k_pair_sel = &k_pair_fast; + else k_pair_sel = &k_pair_noev; + #endif + } + // --------------------------- TEXTURES ----------------------------- UCL_Texture pos_tex; @@ -187,14 +194,14 @@ class BaseDipole { protected: bool _compiled; - int _block_size, _block_bio_size, _threads_per_atom; + int _block_size, _threads_per_atom; double _max_bytes, _max_an_bytes; double _gpu_overhead, _driver_overhead; UCL_D_Vec *_nbor_data; void compile_kernels(UCL_Device &dev, const void *pair_string, const char *k); - virtual void loop(const bool _eflag, const bool _vflag) = 0; + virtual int loop(const int eflag, const int vflag) = 0; }; } diff --git a/lib/gpu/lal_base_dpd.cpp b/lib/gpu/lal_base_dpd.cpp index e4fd80fcc3..4b6a964bfb 100644 --- a/lib/gpu/lal_base_dpd.cpp +++ b/lib/gpu/lal_base_dpd.cpp @@ -27,6 +27,9 @@ BaseDPDT::BaseDPD() : _compiled(false), _max_bytes(0) { nbor=new Neighbor(); pair_program=nullptr; ucl_device=nullptr; + #if defined(LAL_OCL_EV_JIT) + pair_program_noev=nullptr; + #endif } template @@ -36,6 +39,10 @@ BaseDPDT::~BaseDPD() { k_pair_fast.clear(); k_pair.clear(); if (pair_program) delete pair_program; + #if defined(LAL_OCL_EV_JIT) + k_pair_noev.clear(); + if (pair_program_noev) delete pair_program_noev; + #endif } template @@ -47,9 +54,9 @@ int BaseDPDT::bytes_per_atom_atomic(const int max_nbors) const { template int BaseDPDT::init_atomic(const int nlocal, const int nall, const int max_nbors, const int maxspecial, - const double cell_size, - const double gpu_split, FILE *_screen, - const void *pair_program, const char *k_name) { + const double cell_size, const double gpu_split, + FILE *_screen, const void *pair_program, + const char *k_name, const int onetype) { screen=_screen; int gpu_nbor=0; @@ -63,31 +70,30 @@ int BaseDPDT::init_atomic(const int nlocal, const int nall, if (host_nlocal>0) _gpu_host=1; - _threads_per_atom=device->threads_per_charge(); - if (_threads_per_atom>1 && gpu_nbor==0) { - nbor->packing(true); - _nbor_data=&(nbor->dev_packed); - } else - _nbor_data=&(nbor->dev_nbor); + _threads_per_atom=device->threads_per_atom(); int success=device->init(*ans,false,false,nlocal,nall,maxspecial,true); if (success!=0) return success; - success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host, - max_nbors,cell_size,false,_threads_per_atom); - - if (success!=0) - return success; - if (ucl_device!=device->gpu) _compiled=false; ucl_device=device->gpu; atom=&device->atom; _block_size=device->pair_block_size(); - _block_bio_size=device->block_bio_pair(); - compile_kernels(*ucl_device,pair_program,k_name); + compile_kernels(*ucl_device,pair_program,k_name,onetype); + + if (_threads_per_atom>1 && gpu_nbor==0) { + nbor->packing(true); + _nbor_data=&(nbor->dev_packed); + } else + _nbor_data=&(nbor->dev_nbor); + + success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host, + max_nbors,cell_size,false,_threads_per_atom); + if (success!=0) + return success; // Initialize host-device load balancer hd_balancer.init(device,gpu_nbor,gpu_split); @@ -167,8 +173,8 @@ inline void BaseDPDT::build_nbor_list(const int inum, const int host_inum, atom->cast_copy_x(host_x,host_type); int mn; - nbor->build_nbor_list(host_x, inum, host_inum, nall, *atom, sublo, subhi, tag, - nspecial, special, success, mn); + nbor->build_nbor_list(host_x, inum, host_inum, nall, *atom, sublo, subhi, + tag, nspecial, special, success, mn, ans->error_flag); double bytes=ans->gpu_bytes()+nbor->gpu_bytes(); if (bytes>_max_an_bytes) @@ -179,16 +185,30 @@ inline void BaseDPDT::build_nbor_list(const int inum, const int host_inum, // Copy nbor list from host if necessary and then calculate forces, virials,.. // --------------------------------------------------------------------------- template -void BaseDPDT::compute(const int f_ago, const int inum_full, - const int nall, double **host_x, int *host_type, - int *ilist, int *numj, int **firstneigh, - const bool eflag, const bool vflag, - const bool eatom, const bool vatom, - int &host_start, const double cpu_time, - bool &success, tagint *tag, double **host_v, - const double dtinvsqrt, const int seed, const int timestep, +void BaseDPDT::compute(const int f_ago, const int inum_full, const int nall, + double **host_x, int *host_type, int *ilist, int *numj, + int **firstneigh, const bool eflag_in, + const bool vflag_in, const bool eatom, + const bool vatom, int &host_start, + const double cpu_time, bool &success, tagint *tag, + double **host_v, const double dtinvsqrt, + const int seed, const int timestep, const int nlocal, double *boxlo, double *prd) { acc_timers(); + int eflag, vflag; + if (eatom) eflag=2; + else if (eflag_in) eflag=1; + else eflag=0; + if (vatom) vflag=2; + else if (vflag_in) vflag=1; + else vflag=0; + + #ifdef LAL_NO_BLOCK_REDUCE + if (eflag) eflag=2; + if (vflag) vflag=2; + #endif + + set_kernel(eflag,vflag); if (inum_full==0) { host_start=0; // Make sure textures are correct if realloc by a different hybrid style @@ -218,8 +238,8 @@ void BaseDPDT::compute(const int f_ago, const int inum_full, _seed = seed; _timestep = timestep; - loop(eflag,vflag); - ans->copy_answers(eflag,vflag,eatom,vatom,ilist); + const int red_blocks=loop(eflag,vflag); + ans->copy_answers(eflag_in,vflag_in,eatom,vatom,ilist,red_blocks); device->add_ans_object(ans); hd_balancer.stop_timer(); } @@ -231,8 +251,8 @@ template int** BaseDPDT::compute(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, double *sublo, double *subhi, tagint *tag, - int **nspecial, tagint **special, const bool eflag, - const bool vflag, const bool eatom, + int **nspecial, tagint **special, const bool eflag_in, + const bool vflag_in, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success, @@ -240,6 +260,20 @@ int** BaseDPDT::compute(const int ago, const int inum_full, const int seed, const int timestep, double *boxlo, double *prd) { acc_timers(); + int eflag, vflag; + if (eatom) eflag=2; + else if (eflag_in) eflag=1; + else eflag=0; + if (vatom) vflag=2; + else if (vflag_in) vflag=1; + else vflag=0; + + #ifdef LAL_NO_BLOCK_REDUCE + if (eflag) eflag=2; + if (vflag) vflag=2; + #endif + + set_kernel(eflag,vflag); if (inum_full==0) { host_start=0; // Make sure textures are correct if realloc by a different hybrid style @@ -275,8 +309,8 @@ int** BaseDPDT::compute(const int ago, const int inum_full, _seed = seed; _timestep = timestep; - loop(eflag,vflag); - ans->copy_answers(eflag,vflag,eatom,vatom); + const int red_blocks=loop(eflag,vflag); + ans->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks); device->add_ans_object(ans); hd_balancer.stop_timer(); @@ -291,20 +325,48 @@ double BaseDPDT::host_memory_usage_atomic() const { template void BaseDPDT::compile_kernels(UCL_Device &dev, const void *pair_str, - const char *kname) { - if (_compiled) + const char *kname, const int onetype) { + if (_compiled && _onetype==onetype) return; + _onetype=onetype; + std::string s_fast=std::string(kname)+"_fast"; if (pair_program) delete pair_program; pair_program=new UCL_Program(dev); - pair_program->load_string(pair_str,device->compile_string().c_str()); + std::string oclstring = device->compile_string()+" -DEVFLAG=1"; + if (_onetype) oclstring+=" -DONETYPE="+device->toa(_onetype); + pair_program->load_string(pair_str,oclstring.c_str(),nullptr,screen); k_pair_fast.set_function(*pair_program,s_fast.c_str()); k_pair.set_function(*pair_program,kname); pos_tex.get_texture(*pair_program,"pos_tex"); vel_tex.get_texture(*pair_program,"vel_tex"); + #if defined(LAL_OCL_EV_JIT) + oclstring = device->compile_string()+" -DEVFLAG=0"; + if (_onetype) oclstring+=" -DONETYPE="+device->toa(_onetype); + if (pair_program_noev) delete pair_program_noev; + pair_program_noev=new UCL_Program(dev); + pair_program_noev->load_string(pair_str,oclstring.c_str(),nullptr,screen); + k_pair_noev.set_function(*pair_program_noev,s_fast.c_str()); + #else + k_pair_sel = &k_pair_fast; + #endif + _compiled=true; + + #if defined(USE_OPENCL) && (defined(CL_VERSION_2_1) || defined(CL_VERSION_3_0)) + if (dev.cl_device_version() >= 210) { + size_t mx_subgroup_sz = k_pair_fast.max_subgroup_size(_block_size); + #if defined(LAL_OCL_EV_JIT) + mx_subgroup_sz = std::min(mx_subgroup_sz, k_pair_noev.max_subgroup_size(_block_size)); + #endif + if (_threads_per_atom > mx_subgroup_sz) + _threads_per_atom = mx_subgroup_sz; + device->set_simd_size(mx_subgroup_sz); + } + #endif + } template class BaseDPD; diff --git a/lib/gpu/lal_base_dpd.h b/lib/gpu/lal_base_dpd.h index 5d1573c1a9..9eb56993af 100644 --- a/lib/gpu/lal_base_dpd.h +++ b/lib/gpu/lal_base_dpd.h @@ -52,7 +52,8 @@ class BaseDPD { int init_atomic(const int nlocal, const int nall, const int max_nbors, const int maxspecial, const double cell_size, const double gpu_split, FILE *screen, - const void *pair_program, const char *k_name); + const void *pair_program, const char *k_name, + const int onetype=0); /// Estimate the overhead for GPU context changes and CPU driver void estimate_gpu_overhead(); @@ -101,7 +102,7 @@ class BaseDPD { /// Accumulate timers inline void acc_timers() { if (device->time_device()) { - nbor->acc_timers(); + nbor->acc_timers(screen); time_pair.add_to_total(); atom->acc_timers(); ans->acc_timers(); @@ -177,9 +178,16 @@ class BaseDPD { Neighbor *nbor; // ------------------------- DEVICE KERNELS ------------------------- - UCL_Program *pair_program; - UCL_Kernel k_pair_fast, k_pair; + UCL_Program *pair_program, *pair_program_noev; + UCL_Kernel k_pair_fast, k_pair, k_pair_noev, *k_pair_sel; inline int block_size() { return _block_size; } + inline void set_kernel(const int eflag, const int vflag) { + #if defined(LAL_OCL_EV_JIT) + if (eflag || vflag) k_pair_sel = &k_pair_fast; + else k_pair_sel = &k_pair_noev; + #endif + } + // --------------------------- TEXTURES ----------------------------- UCL_Texture pos_tex; @@ -191,13 +199,14 @@ class BaseDPD { protected: bool _compiled; - int _block_size, _block_bio_size, _threads_per_atom; + int _block_size, _threads_per_atom, _onetype; double _max_bytes, _max_an_bytes; double _gpu_overhead, _driver_overhead; UCL_D_Vec *_nbor_data; - void compile_kernels(UCL_Device &dev, const void *pair_string, const char *k); - virtual void loop(const bool _eflag, const bool _vflag) = 0; + void compile_kernels(UCL_Device &dev, const void *pair_string, + const char *k, const int onetype); + virtual int loop(const int eflag, const int vflag) = 0; }; } diff --git a/lib/gpu/lal_base_ellipsoid.cpp b/lib/gpu/lal_base_ellipsoid.cpp index 524705ed41..87bfe14751 100644 --- a/lib/gpu/lal_base_ellipsoid.cpp +++ b/lib/gpu/lal_base_ellipsoid.cpp @@ -29,7 +29,8 @@ const char *ellipsoid_nbor=0; extern Device global_device; template -BaseEllipsoidT::BaseEllipsoid() : _compiled(false), _max_bytes(0) { +BaseEllipsoidT::BaseEllipsoid() : _compiled(false), _max_bytes(0), + host_olist_size(0) { device=&global_device; ans=new Answer(); nbor=new Neighbor(); @@ -37,6 +38,10 @@ BaseEllipsoidT::BaseEllipsoid() : _compiled(false), _max_bytes(0) { ellipsoid_program=nullptr; lj_program=nullptr; ucl_device=nullptr; + #if defined(LAL_OCL_EV_JIT) + ellipsoid_program_noev=nullptr; + lj_program_noev=nullptr; + #endif } template @@ -53,6 +58,14 @@ BaseEllipsoidT::~BaseEllipsoid() { if (nbor_program) delete nbor_program; if (ellipsoid_program) delete ellipsoid_program; if (lj_program) delete lj_program; + #if defined(LAL_OCL_EV_JIT) + k_ellipsoid_noev.clear(); + k_ellipsoid_sphere_noev.clear(); + k_sphere_ellipsoid_noev.clear(); + k_lj_fast.clear(); + if (ellipsoid_program_noev) delete ellipsoid_program_noev; + if (lj_program_noev) delete lj_program_noev; + #endif } template @@ -89,11 +102,6 @@ int BaseEllipsoidT::init_base(const int nlocal, const int nall, if (success!=0) return success; - success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host, - max_nbors,cell_size,true,1); - if (success!=0) - return success; - if (ucl_device!=device->gpu) _compiled=false; ucl_device=device->gpu; @@ -102,6 +110,11 @@ int BaseEllipsoidT::init_base(const int nlocal, const int nall, _block_size=device->block_ellipse(); compile_kernels(*ucl_device,ellipsoid_program,lj_program,k_name,ellip_sphere); + success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host, + max_nbors,cell_size,true,1); + if (success!=0) + return success; + // Initialize host-device load balancer hd_balancer.init(device,gpu_nbor,gpu_split); @@ -133,12 +146,11 @@ int BaseEllipsoidT::init_base(const int nlocal, const int nall, if (_multiple_forms && gpu_nbor!=0) return -9; - if (_multiple_forms) + if (_multiple_forms) { ans->force.zero(); - - // Memory for ilist ordered by particle type - if (host_olist.alloc(nbor->max_atoms(),*ucl_device)!=UCL_SUCCESS) - return -3; + host_olist_size = nbor->max_atoms(); + host_olist = new int[nbor->max_atoms()]; + } _max_an_bytes=ans->gpu_bytes()+nbor->gpu_bytes(); @@ -160,7 +172,10 @@ template void BaseEllipsoidT::clear_base() { // Output any timing information output_times(); - host_olist.clear(); + if (host_olist_size) { + host_olist_size = 0; + delete []host_olist; + } time_nbor1.clear(); time_ellipsoid.clear(); @@ -206,10 +221,14 @@ void BaseEllipsoidT::output_times() { MPI_Reduce(&_max_bytes,&mpi_max_bytes,1,MPI_DOUBLE,MPI_MAX,0, device->replica()); double max_mb=mpi_max_bytes/(1024*1024); - double t_time=times[0]+times[1]+times[2]+times[3]+times[4]+times[5]; + + #ifdef USE_OPENCL + // Workaround for timing issue on Intel OpenCL + if (times[3] > 80e6) times[3]=0.0; + #endif if (device->replica_me()==0) - if (screen && times[5]>0.0) { + if (screen && times[7]>0.0) { int replica_size=device->replica_size(); fprintf(screen,"\n\n-------------------------------------"); @@ -218,9 +237,8 @@ void BaseEllipsoidT::output_times() { fprintf(screen,"\n-------------------------------------"); fprintf(screen,"--------------------------------\n"); - if (device->procs_per_gpu()==1 && t_time>0) { + if (device->procs_per_gpu()==1 && times[3]>0) { fprintf(screen,"Data Transfer: %.4f s.\n",times[0]/replica_size); - fprintf(screen,"Data Cast/Pack: %.4f s.\n",times[5]/replica_size); fprintf(screen,"Neighbor copy: %.4f s.\n",times[1]/replica_size); if (nbor->gpu_nbor()>0) fprintf(screen,"Neighbor build: %.4f s.\n",times[2]/replica_size); @@ -229,13 +247,15 @@ void BaseEllipsoidT::output_times() { fprintf(screen,"Force calc: %.4f s.\n",times[3]/replica_size); fprintf(screen,"LJ calc: %.4f s.\n",times[4]/replica_size); } - if (nbor->gpu_nbor()==2) - fprintf(screen,"Neighbor (CPU): %.4f s.\n",times[9]/replica_size); if (times[6]>0) fprintf(screen,"Device Overhead: %.4f s.\n",times[6]/replica_size); fprintf(screen,"Average split: %.4f.\n",avg_split); fprintf(screen,"Threads / atom: %d.\n",_threads_per_atom); + fprintf(screen,"Vector width: %d.\n", device->simd_size()); fprintf(screen,"Max Mem / Proc: %.2f MB.\n",max_mb); + if (nbor->gpu_nbor()==2) + fprintf(screen,"CPU Neighbor: %.4f s.\n",times[9]/replica_size); + fprintf(screen,"CPU Cast/Pack: %.4f s.\n",times[5]/replica_size); fprintf(screen,"CPU Driver_Time: %.4f s.\n",times[7]/replica_size); fprintf(screen,"CPU Idle_Time: %.4f s.\n",times[8]/replica_size); fprintf(screen,"-------------------------------------"); @@ -256,11 +276,13 @@ void BaseEllipsoidT::pack_nbors(const int GX, const int BX, const int start, if (shared_types) { k_nbor_fast.set_size(GX,BX); k_nbor_fast.run(&atom->x, &cut_form, &nbor->dev_nbor, &stride, &start, - &inum, &nbor->dev_packed, &form_low, &form_high); + &inum, &nbor->dev_packed, &form_low, &form_high, + &_threads_per_atom); } else { k_nbor.set_size(GX,BX); k_nbor.run(&atom->x, &cut_form, &ntypes, &nbor->dev_nbor, &stride, - &start, &inum, &nbor->dev_packed, &form_low, &form_high); + &start, &inum, &nbor->dev_packed, &form_low, &form_high, + &_threads_per_atom); } } @@ -298,7 +320,7 @@ void BaseEllipsoidT::reset_nbors(const int nall, const int inum, p++; } } - nbor->get_host(inum,host_olist.begin(),numj,firstneigh,block_size()); + nbor->get_host(inum,host_olist,numj,firstneigh,block_size()); nbor->copy_unpacked(inum,mn); return; } @@ -330,8 +352,8 @@ inline void BaseEllipsoidT::build_nbor_list(const int inum, const int host_inum, atom->cast_copy_x(host_x,host_type); int mn; - nbor->build_nbor_list(host_x, inum, host_inum, nall, *atom, sublo, subhi, tag, - nspecial, special, success, mn); + nbor->build_nbor_list(host_x, inum, host_inum, nall, *atom, sublo, subhi, + tag, nspecial, special, success, mn, ans->error_flag); nbor->copy_unpacked(inum,mn); _last_ellipse=inum; _max_last_ellipse=inum; @@ -348,11 +370,18 @@ template int* BaseEllipsoidT::compute(const int f_ago, const int inum_full, const int nall, double **host_x, int *host_type, int *ilist, int *numj, int **firstneigh, - const bool eflag, const bool vflag, + const bool eflag_in, const bool vflag_in, const bool eatom, const bool vatom, int &host_start, const double cpu_time, bool &success, double **host_quat) { acc_timers(); + int eflag, vflag; + if (eflag_in) eflag=2; + else eflag=0; + if (vflag_in) vflag=2; + else vflag=0; + + set_kernel(eflag,vflag); if (inum_full==0) { host_start=0; zero_timers(); @@ -373,7 +402,7 @@ int* BaseEllipsoidT::compute(const int f_ago, const int inum_full, } int *list; if (_multiple_forms) - list=host_olist.begin(); + list=host_olist; else list=ilist; @@ -384,7 +413,7 @@ int* BaseEllipsoidT::compute(const int f_ago, const int inum_full, atom->add_quat_data(); loop(eflag,vflag); - ans->copy_answers(eflag,vflag,eatom,vatom,list); + ans->copy_answers(eflag_in,vflag_in,eatom,vatom,list,inum); device->add_ans_object(ans); hd_balancer.stop_timer(); return list; @@ -394,15 +423,23 @@ int* BaseEllipsoidT::compute(const int f_ago, const int inum_full, // Reneighbor on GPU if necessary and then compute forces, virials, energies // --------------------------------------------------------------------------- template -int** BaseEllipsoidT::compute(const int ago, const int inum_full, const int nall, - double **host_x, int *host_type, double *sublo, - double *subhi, tagint *tag, int **nspecial, - tagint **special, const bool eflag, const bool vflag, +int** BaseEllipsoidT::compute(const int ago, const int inum_full, + const int nall, double **host_x, int *host_type, + double *sublo, double *subhi, tagint *tag, + int **nspecial, tagint **special, + const bool eflag_in, const bool vflag_in, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success, double **host_quat) { acc_timers(); + int eflag, vflag; + if (eflag_in) eflag=2; + else eflag=0; + if (vflag_in) vflag=2; + else vflag=0; + + set_kernel(eflag,vflag); if (inum_full==0) { host_start=0; zero_timers(); @@ -435,7 +472,7 @@ int** BaseEllipsoidT::compute(const int ago, const int inum_full, const int nall *jnum=nbor->host_acc.begin(); loop(eflag,vflag); - ans->copy_answers(eflag,vflag,eatom,vatom); + ans->copy_answers(eflag_in,vflag_in,eatom,vatom,inum); device->add_ans_object(ans); hd_balancer.stop_timer(); @@ -462,25 +499,26 @@ void BaseEllipsoidT::compile_kernels(UCL_Device &dev, std::string s_lj=kns+"_lj"; std::string s_lj_fast=kns+"_lj_fast"; - std::string flags=device->compile_string(); + std::string oclstring = device->compile_string()+" -DEVFLAG=1"; if (nbor_program) delete nbor_program; nbor_program=new UCL_Program(dev); - nbor_program->load_string(ellipsoid_nbor,flags.c_str()); + nbor_program->load_string(ellipsoid_nbor,oclstring.c_str(),nullptr,screen); k_nbor_fast.set_function(*nbor_program,"kernel_nbor_fast"); k_nbor.set_function(*nbor_program,"kernel_nbor"); neigh_tex.get_texture(*nbor_program,"pos_tex"); if (ellipsoid_program) delete ellipsoid_program; ellipsoid_program=new UCL_Program(dev); - ellipsoid_program->load_string(ellipsoid_string,flags.c_str()); + ellipsoid_program->load_string(ellipsoid_string,oclstring.c_str(), + nullptr,screen); k_ellipsoid.set_function(*ellipsoid_program,kname); pos_tex.get_texture(*ellipsoid_program,"pos_tex"); quat_tex.get_texture(*ellipsoid_program,"quat_tex"); if (lj_program) delete lj_program; lj_program=new UCL_Program(dev); - lj_program->load_string(lj_string,flags.c_str()); + lj_program->load_string(lj_string,oclstring.c_str(),nullptr,screen); k_sphere_ellipsoid.set_function(*lj_program,s_sphere_ellipsoid.c_str()); k_lj_fast.set_function(*lj_program,s_lj_fast.c_str()); k_lj.set_function(*lj_program,s_lj.c_str()); @@ -489,7 +527,52 @@ void BaseEllipsoidT::compile_kernels(UCL_Device &dev, lj_pos_tex.get_texture(*lj_program,"pos_tex"); lj_quat_tex.get_texture(*lj_program,"quat_tex"); + #if defined(LAL_OCL_EV_JIT) + oclstring = device->compile_string()+" -DEVFLAG=0"; + if (ellipsoid_program_noev) delete ellipsoid_program_noev; + ellipsoid_program_noev=new UCL_Program(dev); + ellipsoid_program_noev->load_string(ellipsoid_string,oclstring.c_str(), + nullptr,screen); + k_ellipsoid_noev.set_function(*ellipsoid_program_noev,kname); + + if (lj_program_noev) delete lj_program_noev; + lj_program_noev=new UCL_Program(dev); + lj_program_noev->load_string(lj_string,oclstring.c_str(),nullptr,screen); + k_sphere_ellipsoid_noev.set_function(*lj_program_noev, + s_sphere_ellipsoid.c_str()); + k_lj_fast_noev.set_function(*lj_program_noev,s_lj_fast.c_str()); + if (e_s) + k_ellipsoid_sphere_noev.set_function(*lj_program_noev, + s_ellipsoid_sphere.c_str()); + #else + k_elps_sel = &k_ellipsoid; + k_elps_sphere_sel = &k_ellipsoid_sphere; + k_sphere_elps_sel = &k_sphere_ellipsoid; + k_lj_sel = &k_lj_fast; + #endif + _compiled=true; + + #if defined(USE_OPENCL) && (defined(CL_VERSION_2_1) || defined(CL_VERSION_3_0)) + if (dev.cl_device_version() >= 210) { + size_t mx_subgroup_sz = k_lj_fast.max_subgroup_size(_block_size); + mx_subgroup_sz = std::min(mx_subgroup_sz, k_ellipsoid.max_subgroup_size(_block_size)); + mx_subgroup_sz = std::min(mx_subgroup_sz, k_sphere_ellipsoid.max_subgroup_size(_block_size)); + if (e_s) + mx_subgroup_sz = std::min(mx_subgroup_sz, k_ellipsoid_sphere.max_subgroup_size(_block_size)); + #if defined(LAL_OCL_EV_JIT) + mx_subgroup_sz = std::min(mx_subgroup_sz, k_lj_fast_noev.max_subgroup_size(_block_size)); + mx_subgroup_sz = std::min(mx_subgroup_sz, k_ellipsoid_noev.max_subgroup_size(_block_size)); + mx_subgroup_sz = std::min(mx_subgroup_sz, k_sphere_ellipsoid_noev.max_subgroup_size(_block_size)); + if (e_s) + mx_subgroup_sz = std::min(mx_subgroup_sz, k_ellipsoid_sphere_noev.max_subgroup_size(_block_size)); + #endif + if (_threads_per_atom > mx_subgroup_sz) + _threads_per_atom = mx_subgroup_sz; + device->set_simd_size(mx_subgroup_sz); + } + #endif + } template class BaseEllipsoid; diff --git a/lib/gpu/lal_base_ellipsoid.h b/lib/gpu/lal_base_ellipsoid.h index dc1e624a2f..f30a0062d2 100644 --- a/lib/gpu/lal_base_ellipsoid.h +++ b/lib/gpu/lal_base_ellipsoid.h @@ -88,10 +88,10 @@ class BaseEllipsoid { ans->resize(nlocal, success); if (_multiple_forms) ans->force.zero(); - if (olist_size>static_cast(host_olist.numel())) { - host_olist.clear(); - int new_size=static_cast(static_cast(olist_size)*1.10); - success=success && (host_olist.alloc(new_size,*ucl_device)==UCL_SUCCESS); + if (olist_size>host_olist_size) { + if (host_olist_size) delete []host_olist; + host_olist_size=static_cast(static_cast(olist_size)*1.10); + host_olist = new int[host_olist_size]; } nbor->resize(nlocal,host_inum,max_nbors,success); @@ -116,7 +116,7 @@ class BaseEllipsoid { /// Accumulate timers inline void acc_timers() { if (device->time_device()) { - nbor->acc_timers(); + nbor->acc_timers(screen); time_nbor1.add_to_total(); time_ellipsoid.add_to_total(); if (_multiple_forms) { @@ -223,14 +223,40 @@ class BaseEllipsoid { /// Neighbor data Neighbor *nbor; /// ilist with particles sorted by type - UCL_H_Vec host_olist; + int *host_olist; + int host_olist_size; // ------------------------- DEVICE KERNELS ------------------------- UCL_Program *nbor_program, *ellipsoid_program, *lj_program; + UCL_Program *ellipsoid_program_noev, *lj_program_noev; UCL_Kernel k_nbor_fast, k_nbor; UCL_Kernel k_ellipsoid, k_ellipsoid_sphere, k_sphere_ellipsoid; UCL_Kernel k_lj_fast, k_lj; + UCL_Kernel k_ellipsoid_noev, k_ellipsoid_sphere_noev; + UCL_Kernel k_sphere_ellipsoid_noev, k_lj_fast_noev; + UCL_Kernel *k_elps_sel, *k_elps_sphere_sel, *k_sphere_elps_sel, *k_lj_sel; inline int block_size() { return _block_size; } + inline void set_kernel(const int eflag, const int vflag) { + #if defined(LAL_OCL_EV_JIT) + if (_multiple_forms == false) { + if (eflag || vflag) k_elps_sel = &k_ellipsoid; + else k_elps_sel = &k_ellipsoid_noev; + } else { + if (eflag || vflag) { + k_elps_sel = &k_ellipsoid; + k_elps_sphere_sel = &k_ellipsoid_sphere; + k_sphere_elps_sel = &k_sphere_ellipsoid; + k_lj_sel = &k_lj_fast; + } else { + k_elps_sel = &k_ellipsoid_noev; + k_elps_sphere_sel = &k_ellipsoid_sphere_noev; + k_sphere_elps_sel = &k_sphere_ellipsoid_noev; + k_lj_sel = &k_lj_fast_noev; + } + } + #endif + } + // --------------------------- TEXTURES ----------------------------- UCL_Texture pos_tex, quat_tex, lj_pos_tex, lj_quat_tex, neigh_tex; @@ -240,7 +266,6 @@ class BaseEllipsoid { int _block_size, _threads_per_atom; double _max_bytes, _max_an_bytes; double _gpu_overhead, _driver_overhead; - UCL_D_Vec *_nbor_data; // True if we want to use fast GB-sphere or sphere-sphere calculations bool _multiple_forms; @@ -250,7 +275,7 @@ class BaseEllipsoid { void compile_kernels(UCL_Device &dev, const void *ellipsoid_string, const void *lj_string, const char *kname,const bool e_s); - virtual void loop(const bool _eflag, const bool _vflag) = 0; + virtual int loop(const int eflag, const int vflag) = 0; }; } diff --git a/lib/gpu/lal_base_three.cpp b/lib/gpu/lal_base_three.cpp index cfc138aea2..660385eb56 100644 --- a/lib/gpu/lal_base_three.cpp +++ b/lib/gpu/lal_base_three.cpp @@ -20,7 +20,7 @@ namespace LAMMPS_AL { extern Device global_device; template -BaseThreeT::BaseThree() : _compiled(false), _max_bytes(0) { +BaseThreeT::BaseThree() : _compiled(false), _max_bytes(0), _onetype(-1) { device=&global_device; ans=new Answer(); nbor=new Neighbor(); @@ -29,6 +29,9 @@ BaseThreeT::BaseThree() : _compiled(false), _max_bytes(0) { #endif pair_program=nullptr; ucl_device=nullptr; + #if defined(LAL_OCL_EV_JIT) + pair_program_noev=nullptr; + #endif } template @@ -44,12 +47,18 @@ BaseThreeT::~BaseThree() { k_pair.clear(); k_short_nbor.clear(); if (pair_program) delete pair_program; + #if defined(LAL_OCL_EV_JIT) + k_three_center_noev.clear(); + k_three_end_noev.clear(); + k_pair_noev.clear(); + if (pair_program_noev) delete pair_program_noev; + #endif } template int BaseThreeT::bytes_per_atom_atomic(const int max_nbors) const { int b=device->atom.bytes_per_atom()+ans->bytes_per_atom()+ - nbor->bytes_per_atom(max_nbors); + nbor->bytes_per_atom(max_nbors); #ifdef THREE_CONCURRENT b+=ans2->bytes_per_atom(); #endif @@ -62,7 +71,9 @@ int BaseThreeT::init_three(const int nlocal, const int nall, const double cell_size, const double gpu_split, FILE *_screen, const void *pair_program, const char *two, const char *three_center, - const char *three_end, const char *short_nbor) { + const char *three_end, const char *short_nbor, + const int onetype, const int onetype3, + const int spq, const int tpa_override) { screen=_screen; int gpu_nbor=0; @@ -77,24 +88,16 @@ int BaseThreeT::init_three(const int nlocal, const int nall, if (host_nlocal>0) _gpu_host=1; - _threads_per_atom=device->threads_per_atom(); - if (_threads_per_atom>1 && gpu_nbor==0) { // neigh no and tpa > 1 - nbor->packing(true); - _nbor_data=&(nbor->dev_packed); - } else // neigh yes or tpa == 1 - _nbor_data=&(nbor->dev_nbor); - if (_threads_per_atom*_threads_per_atom>device->warp_size()) - return -10; + // Allow forcing threads per atom to 1 for tersoff due to subg sync issue + if (tpa_override) + _threads_per_atom=tpa_override; + else + _threads_per_atom=device->threads_per_three(); int success=device->init(*ans,false,false,nlocal,nall,maxspecial); if (success!=0) return success; - success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host, - max_nbors,cell_size,false,_threads_per_atom); - if (success!=0) - return success; - if (ucl_device!=device->gpu) _compiled=false; ucl_device=device->gpu; @@ -110,7 +113,19 @@ int BaseThreeT::init_three(const int nlocal, const int nall, _block_pair=device->pair_block_size(); _block_size=device->block_ellipse(); - compile_kernels(*ucl_device,pair_program,two,three_center,three_end,short_nbor); + compile_kernels(*ucl_device,pair_program,two,three_center,three_end, + short_nbor,onetype,onetype3,spq); + + while (_threads_per_atom*_threads_per_atom>device->simd_size()) + _threads_per_atom = _threads_per_atom / 2; + + if (_threads_per_atom*_threads_per_atom>device->simd_size()) + return -10; + + success = device->init_nbor(nbor,nall,host_nlocal,nall,maxspecial, + _gpu_host,max_nbors,cell_size,true,1,true); + if (success!=0) + return success; // Initialize host-device load balancer hd_balancer.init(device,gpu_nbor,gpu_split); @@ -121,22 +136,21 @@ int BaseThreeT::init_three(const int nlocal, const int nall, pos_tex.bind_float(atom->x,4); + int ef_nall=nall; + if (ef_nall==0) + ef_nall=2000; + _max_an_bytes=ans->gpu_bytes()+nbor->gpu_bytes(); #ifdef THREE_CONCURRENT _max_an_bytes+=ans2->gpu_bytes(); #endif - int ef_nall=nall; - if (ef_nall==0) - ef_nall=2000; - dev_short_nbor.alloc(ef_nall*(2+max_nbors),*(this->ucl_device),UCL_READ_WRITE); - return 0; } template -void BaseThreeT::estimate_gpu_overhead() { - device->estimate_gpu_overhead(1,_gpu_overhead,_driver_overhead); +void BaseThreeT::estimate_gpu_overhead(const int add_kernels) { + device->estimate_gpu_overhead(4+add_kernels,_gpu_overhead,_driver_overhead); } template @@ -152,7 +166,6 @@ void BaseThreeT::clear_atomic() { time_pair.clear(); hd_balancer.clear(); - dev_short_nbor.clear(); nbor->clear(); ans->clear(); #ifdef THREE_CONCURRENT @@ -186,6 +199,7 @@ int * BaseThreeT::reset_nbors(const int nall, const int inum, const int nlist, // now the requirement is removed, allowing to work within pair hybrid nbor->get_host(nlist,ilist,numj,firstneigh,block_size()); + nbor->copy_unpacked(nlist,mn); double bytes=ans->gpu_bytes()+nbor->gpu_bytes(); #ifdef THREE_CONCURRENT @@ -201,24 +215,32 @@ int * BaseThreeT::reset_nbors(const int nall, const int inum, const int nlist, // Build neighbor list on device // --------------------------------------------------------------------------- template -inline int BaseThreeT::build_nbor_list(const int inum, const int host_inum, - const int nall, double **host_x, - int *host_type, double *sublo, - double *subhi, tagint *tag, - int **nspecial, tagint **special, - bool &success) { +inline void BaseThreeT::build_nbor_list(const int inum, const int host_inum, + const int nall, double **host_x, + int *host_type, double *sublo, + double *subhi, tagint *tag, + int **nspecial, tagint **special, + bool &success) { success=true; resize_atom(inum,nall,success); resize_local(nall,host_inum,nbor->max_nbors(),success); if (!success) - return 0; + return; atom->cast_copy_x(host_x,host_type); _nall = nall; + // Increase the effective sub-domain size for neighbors of ghosts + // This is still inefficient because we are calculating neighbors for more + // ghosts than necessary due to increased ghost cutoff + const double ncut=nbor->cutoff()*2.0; + for (int i=0; i<3; i++) sublo[i]-=ncut; + for (int i=0; i<3; i++) subhi[i]+=ncut; + int mn; - nbor->build_nbor_list(host_x, nall, host_inum, nall, *atom, sublo, subhi, tag, - nspecial, special, success, mn); + nbor->build_nbor_list(host_x, nall, host_inum, nall, *atom, sublo, subhi, + tag, nspecial, special, success, mn, ans->error_flag); + nbor->copy_unpacked(nall,mn); double bytes=ans->gpu_bytes()+nbor->gpu_bytes(); #ifdef THREE_CONCURRENT @@ -226,7 +248,6 @@ inline int BaseThreeT::build_nbor_list(const int inum, const int host_inum, #endif if (bytes>_max_an_bytes) _max_an_bytes=bytes; - return mn; } // --------------------------------------------------------------------------- @@ -236,10 +257,24 @@ template void BaseThreeT::compute(const int f_ago, const int inum_full, const int nall, const int nlist, double **host_x, int *host_type, int *ilist, int *numj, int **firstneigh, - const bool eflag, const bool vflag, const bool eatom, - const bool vatom, int &host_start, + const bool eflag_in, const bool vflag_in, + const bool eatom, const bool vatom, int &host_start, const double cpu_time, bool &success) { acc_timers(); + int eflag, vflag; + if (eatom) eflag=2; + else if (eflag_in) eflag=1; + else eflag=0; + if (vatom) vflag=2; + else if (vflag_in) vflag=1; + else vflag=0; + + #ifdef LAL_NO_BLOCK_REDUCE + if (eflag) eflag=2; + if (vflag) vflag=2; + #endif + + set_kernel(eflag,vflag); if (inum_full==0) { host_start=0; // Make sure textures are correct if realloc by a different hybrid style @@ -260,19 +295,12 @@ void BaseThreeT::compute(const int f_ago, const int inum_full, const int nall, reset_nbors(nall, inum, nlist, ilist, numj, firstneigh, success); if (!success) return; - _max_nbors = nbor->max_nbor_loop(nlist,numj,ilist); } atom->cast_x_data(host_x,host_type); hd_balancer.start_timer(); atom->add_x_data(host_x,host_type); - // re-allocate dev_short_nbor if necessary - if (nall*(2+_max_nbors) > dev_short_nbor.cols()) { - int _nmax=static_cast(static_cast(nall)*1.10); - dev_short_nbor.resize((2+_max_nbors)*_nmax); - } - // _ainum to be used in loop() for short neighbor list build _ainum = nlist; @@ -282,11 +310,11 @@ void BaseThreeT::compute(const int f_ago, const int inum_full, const int nall, #ifdef THREE_CONCURRENT ucl_device->sync(); #endif - loop(eflag,vflag,evatom); - ans->copy_answers(eflag,vflag,eatom,vatom,ilist); + const int red_blocks=loop(eflag,vflag,evatom,success); + ans->copy_answers(eflag_in,vflag_in,eatom,vatom,ilist,red_blocks); device->add_ans_object(ans); #ifdef THREE_CONCURRENT - ans2->copy_answers(eflag,vflag,eatom,vatom,ilist); + ans2->copy_answers(eflag_in,vflag_in,eatom,vatom,ilist,red_blocks); device->add_ans_object(ans2); #endif hd_balancer.stop_timer(); @@ -296,15 +324,29 @@ void BaseThreeT::compute(const int f_ago, const int inum_full, const int nall, // Reneighbor on GPU if necessary and then compute forces, virials, energies // --------------------------------------------------------------------------- template -int ** BaseThreeT::compute(const int ago, const int inum_full, - const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, tagint *tag, - int **nspecial, tagint **special, const bool eflag, - const bool vflag, const bool eatom, - const bool vatom, int &host_start, - int **ilist, int **jnum, - const double cpu_time, bool &success) { +int ** BaseThreeT::compute(const int ago, const int inum_full, const int nall, + double **host_x, int *host_type, double *sublo, + double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag_in, + const bool vflag_in, const bool eatom, + const bool vatom, int &host_start, + int **ilist, int **jnum, + const double cpu_time, bool &success) { acc_timers(); + int eflag, vflag; + if (eatom) eflag=2; + else if (eflag_in) eflag=1; + else eflag=0; + if (vatom) vflag=2; + else if (vflag_in) vflag=1; + else vflag=0; + + #ifdef LAL_NO_BLOCK_REDUCE + if (eflag) eflag=2; + if (vflag) vflag=2; + #endif + + set_kernel(eflag,vflag); if (inum_full==0) { host_start=0; // Make sure textures are correct if realloc by a different hybrid style @@ -323,7 +365,7 @@ int ** BaseThreeT::compute(const int ago, const int inum_full, // Build neighbor list on GPU if necessary if (ago==0) { - _max_nbors = build_nbor_list(inum, inum_full-inum, nall, host_x, host_type, + build_nbor_list(inum, inum_full-inum, nall, host_x, host_type, sublo, subhi, tag, nspecial, special, success); if (!success) return nullptr; @@ -336,12 +378,6 @@ int ** BaseThreeT::compute(const int ago, const int inum_full, *ilist=nbor->host_ilist.begin(); *jnum=nbor->host_acc.begin(); - // re-allocate dev_short_nbor if necessary - if (nall*(2+_max_nbors) > dev_short_nbor.cols()) { - int _nmax=static_cast(static_cast(nall)*1.10); - dev_short_nbor.resize((2+_max_nbors)*_nmax); - } - // _ainum to be used in loop() for short neighbor list build _ainum = nall; @@ -351,11 +387,11 @@ int ** BaseThreeT::compute(const int ago, const int inum_full, #ifdef THREE_CONCURRENT ucl_device->sync(); #endif - loop(eflag,vflag,evatom); - ans->copy_answers(eflag,vflag,eatom,vatom); + const int red_blocks=loop(eflag,vflag,evatom,success); + ans->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks); device->add_ans_object(ans); #ifdef THREE_CONCURRENT - ans2->copy_answers(eflag,vflag,eatom,vatom); + ans2->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks); device->add_ans_object(ans2); #endif hd_balancer.stop_timer(); @@ -372,14 +408,24 @@ double BaseThreeT::host_memory_usage_atomic() const { template void BaseThreeT::compile_kernels(UCL_Device &dev, const void *pair_str, const char *two, const char *three_center, - const char *three_end, const char* short_nbor) { - if (_compiled) + const char *three_end, const char* short_nbor, + const int onetype, const int onetype3, + const int spq) { + if (_compiled && _onetype==onetype && _onetype3==onetype3 && _spq==spq) return; + _onetype=onetype; + _onetype3=onetype3; + _spq=spq; + std::string vatom_name=std::string(three_end)+"_vatom"; if (pair_program) delete pair_program; pair_program=new UCL_Program(dev); - pair_program->load_string(pair_str,device->compile_string().c_str()); + std::string oclstring = device->compile_string()+" -DEVFLAG=1"; + if (_onetype>=0) oclstring+=" -DONETYPE="+device->toa(_onetype)+ + " -DONETYPE3="+device->toa(_onetype3); + if (_spq) oclstring+=" -DSPQ="+device->toa(_spq); + pair_program->load_string(pair_str,oclstring.c_str(),nullptr,screen); k_three_center.set_function(*pair_program,three_center); k_three_end.set_function(*pair_program,three_end); k_three_end_vatom.set_function(*pair_program,vatom_name.c_str()); @@ -387,12 +433,50 @@ void BaseThreeT::compile_kernels(UCL_Device &dev, const void *pair_str, k_short_nbor.set_function(*pair_program,short_nbor); pos_tex.get_texture(*pair_program,"pos_tex"); + #if defined(LAL_OCL_EV_JIT) + oclstring = device->compile_string()+" -DEVFLAG=0"; + if (_onetype>=0) oclstring+=" -DONETYPE="+device->toa(_onetype)+ + " -DONETYPE3="+device->toa(_onetype3); + if (_spq) oclstring+=" -DSPQ="+device->toa(_spq); + if (pair_program_noev) delete pair_program_noev; + pair_program_noev=new UCL_Program(dev); + pair_program_noev->load_string(pair_str,oclstring.c_str(),nullptr,screen); + k_three_center_noev.set_function(*pair_program_noev,three_center); + k_three_end_noev.set_function(*pair_program_noev,three_end); + k_pair_noev.set_function(*pair_program_noev,two); + #else + k_sel = &k_pair; + k_3center_sel = &k_three_center; + k_3end_sel = &k_three_end; + #endif + #ifdef THREE_CONCURRENT k_three_end.cq(ucl_device->cq(_end_command_queue)); k_three_end_vatom.cq(ucl_device->cq(_end_command_queue)); + #if defined(LAL_OCL_EV_JIT) + k_three_end_noev.cq(ucl_device->cq(_end_command_queue)); + #endif #endif _compiled=true; + + #if defined(USE_OPENCL) && (defined(CL_VERSION_2_1) || defined(CL_VERSION_3_0)) + if (dev.cl_device_version() >= 210) { + size_t mx_subgroup_sz = k_pair.max_subgroup_size(_block_size); + mx_subgroup_sz = std::min(mx_subgroup_sz, k_three_center.max_subgroup_size(_block_size)); + mx_subgroup_sz = std::min(mx_subgroup_sz, k_three_end.max_subgroup_size(_block_size)); + mx_subgroup_sz = std::min(mx_subgroup_sz, k_three_end_vatom.max_subgroup_size(_block_size)); + #if defined(LAL_OCL_EV_JIT) + mx_subgroup_sz = std::min(mx_subgroup_sz, k_pair_noev.max_subgroup_size(_block_size)); + mx_subgroup_sz = std::min(mx_subgroup_sz, k_three_center_noev.max_subgroup_size(_block_size)); + mx_subgroup_sz = std::min(mx_subgroup_sz, k_three_end_noev.max_subgroup_size(_block_size)); + #endif + if (_threads_per_atom > mx_subgroup_sz) + _threads_per_atom = mx_subgroup_sz; + device->set_simd_size(mx_subgroup_sz); + } + #endif + } template class BaseThree; diff --git a/lib/gpu/lal_base_three.h b/lib/gpu/lal_base_three.h index 36129e6168..3e830d4217 100644 --- a/lib/gpu/lal_base_three.h +++ b/lib/gpu/lal_base_three.h @@ -59,10 +59,12 @@ class BaseThree { const double gpu_split, FILE *screen, const void *pair_program, const char *k_two, const char *k_three_center, const char *k_three_end, - const char *k_short_nbor=nullptr); + const char *k_short_nbor=nullptr, const int onetype=-1, + const int onetype3=-1, const int spq=0, + const int tpa_override=0); /// Estimate the overhead for GPU context changes and CPU driver - void estimate_gpu_overhead(); + void estimate_gpu_overhead(const int add_kernels=0); /// Check if there is enough storage for atom arrays and realloc if not /** \param success set to false if insufficient memory **/ @@ -109,7 +111,7 @@ class BaseThree { /// Accumulate timers inline void acc_timers() { if (device->time_device()) { - nbor->acc_timers(); + nbor->acc_timers(screen); time_pair.add_to_total(); atom->acc_timers(); ans->acc_timers(); @@ -134,9 +136,9 @@ class BaseThree { int *numj, int **firstneigh, bool &success); /// Build neighbor list on device - int build_nbor_list(const int inum, const int host_inum, - const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, tagint *tag, int **nspecial, + void build_nbor_list(const int inum, const int host_inum, const int nall, + double **host_x, int *host_type, double *sublo, + double *subhi, tagint *tag, int **nspecial, tagint **special, bool &success); /// Pair loop with host neighboring @@ -147,12 +149,12 @@ class BaseThree { int &host_start, const double cpu_time, bool &success); /// Pair loop with device neighboring - int ** compute(const int ago, const int inum_full, - const int nall, double **host_x, int *host_type, double *sublo, - double *subhi, tagint *tag, int **nspecial, - tagint **special, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - int **ilist, int **numj, const double cpu_time, bool &success); + int ** compute(const int ago, const int inum_full, const int nall, + double **host_x, int *host_type, double *sublo, + double *subhi, tagint *tag, int **nspecial, tagint **special, + const bool eflag, const bool vflag, const bool eatom, + const bool vatom, int &host_start, int **ilist, + int **numj, const double cpu_time, bool &success); // -------------------------- DEVICE DATA ------------------------- @@ -188,14 +190,29 @@ class BaseThree { /// Neighbor data Neighbor *nbor; - UCL_D_Vec dev_short_nbor; UCL_Kernel k_short_nbor; // ------------------------- DEVICE KERNELS ------------------------- - UCL_Program *pair_program; + UCL_Program *pair_program, *pair_program_noev; UCL_Kernel k_pair, k_three_center, k_three_end, k_three_end_vatom; + UCL_Kernel k_pair_noev, k_three_center_noev, k_three_end_noev; + UCL_Kernel *k_sel, *k_3center_sel, *k_3end_sel; inline int block_pair() { return _block_pair; } inline int block_size() { return _block_size; } + inline void set_kernel(const int eflag, const int vflag) { + #if defined(LAL_OCL_EV_JIT) + if (eflag || vflag) { + k_sel = &k_pair; + k_3center_sel = &k_three_center; + k_3end_sel = &k_three_end; + } else { + k_sel = &k_pair_noev; + k_3center_sel = &k_three_center_noev; + k_3end_sel = &k_three_end_noev; + } + #endif + } + // --------------------------- TEXTURES ----------------------------- UCL_Texture pos_tex; @@ -203,18 +220,19 @@ class BaseThree { protected: bool _compiled; int _block_pair, _block_size, _threads_per_atom, _end_command_queue; - int _gpu_nbor; + int _gpu_nbor, _onetype, _onetype3, _spq; double _max_bytes, _max_an_bytes; - int _max_nbors, _ainum, _nall; + int _ainum, _nall; double _gpu_overhead, _driver_overhead; - UCL_D_Vec *_nbor_data; void compile_kernels(UCL_Device &dev, const void *pair_string, const char *two, const char *three_center, - const char *three_end, const char* short_nbor); + const char *three_end, const char* short_nbor, + const int onetype, const int onetype3, + const int spq); - virtual void loop(const bool _eflag, const bool _vflag, - const int evatom) = 0; + virtual int loop(const int eflag, const int vflag, const int evatom, + bool &success) = 0; }; } diff --git a/lib/gpu/lal_beck.cpp b/lib/gpu/lal_beck.cpp index be1722c32c..57551d9787 100644 --- a/lib/gpu/lal_beck.cpp +++ b/lib/gpu/lal_beck.cpp @@ -113,20 +113,9 @@ double BeckT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void BeckT::loop(const bool _eflag, const bool _vflag) { +int BeckT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -134,8 +123,8 @@ void BeckT::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &beck1, &beck2, &sp_lj, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &beck1, &beck2, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom); @@ -147,6 +136,7 @@ void BeckT::loop(const bool _eflag, const bool _vflag) { &ainum, &nbor_pitch, &this->_threads_per_atom); } this->time_pair.stop(); + return GX; } template class Beck; diff --git a/lib/gpu/lal_beck.cu b/lib/gpu/lal_beck.cu index f24132b9a2..a2a15e4d21 100644 --- a/lib/gpu/lal_beck.cu +++ b/lib/gpu/lal_beck.cu @@ -39,22 +39,25 @@ __kernel void k_beck(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_pair(); + sp_lj[0]=sp_lj_in[0]; sp_lj[1]=sp_lj_in[1]; sp_lj[2]=sp_lj_in[2]; sp_lj[3]=sp_lj_in[3]; - acctyp energy=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { numtyp term6 = pow(term1,(numtyp)-3); numtyp term1inv = ucl_recip(term1); numtyp e = beck2[mtype].x*ucl_exp((numtyp)-1.0*r*term4); e -= beck2[mtype].y*term6*((numtyp)1.0+((numtyp)2.709+(numtyp)3.0*aaij*aaij)*term1inv); energy+=factor_lj*e; } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -116,9 +119,9 @@ __kernel void k_beck(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } __kernel void k_beck_fast(const __global numtyp4 *restrict x_, @@ -137,6 +140,9 @@ __kernel void k_beck_fast(const __global numtyp4 *restrict x_, __local numtyp4 beck1[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp4 beck2[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_pair(); + if (tid<4) sp_lj[tid]=sp_lj_in[tid]; if (tid0) { + if (EVFLAG && eflag) { numtyp term6 = pow(term1,(numtyp)-3); numtyp term1inv = ucl_recip(term1); numtyp e = beck2[mtype].x*ucl_exp((numtyp)-1.0*r*term4); e -= beck2[mtype].y*term6*((numtyp)1.0+((numtyp)2.709+(numtyp)3.0*aaij*aaij)*term1inv); energy+=factor_lj*e; } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -218,8 +224,8 @@ __kernel void k_beck_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } diff --git a/lib/gpu/lal_beck.h b/lib/gpu/lal_beck.h index 638f1bf626..c6413ed766 100644 --- a/lib/gpu/lal_beck.h +++ b/lib/gpu/lal_beck.h @@ -72,7 +72,7 @@ class Beck : public BaseAtomic { private: bool _allocated; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_beck_ext.cpp b/lib/gpu/lal_beck_ext.cpp index dcba4e4f40..ab65237e27 100644 --- a/lib/gpu/lal_beck_ext.cpp +++ b/lib/gpu/lal_beck_ext.cpp @@ -55,7 +55,7 @@ int beck_gpu_init(const int ntypes, double **cutsq, double **aa, int init_ok=0; if (world_me==0) init_ok=BLMF.init(ntypes, cutsq, aa, alpha, beta, - AA, BB, special_lj, inum, nall, 300, + AA, BB, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); BLMF.device->world_barrier(); @@ -73,7 +73,7 @@ int beck_gpu_init(const int ntypes, double **cutsq, double **aa, } if (gpu_rank==i && world_me!=0) init_ok=BLMF.init(ntypes, cutsq, aa, alpha, beta, AA, BB, - special_lj, inum, nall, 300, maxspecial, + special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); BLMF.device->gpu_barrier(); diff --git a/lib/gpu/lal_born.cpp b/lib/gpu/lal_born.cpp index 4a6b789687..c4796b3450 100644 --- a/lib/gpu/lal_born.cpp +++ b/lib/gpu/lal_born.cpp @@ -138,20 +138,9 @@ double BornT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void BornT::loop(const bool _eflag, const bool _vflag) { +int BornT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -159,8 +148,8 @@ void BornT::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &coeff1,&coeff2, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &coeff1,&coeff2, &cutsq_sigma, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(), @@ -176,6 +165,7 @@ void BornT::loop(const bool _eflag, const bool _vflag) { &nbor_pitch, &this->_threads_per_atom); } this->time_pair.stop(); + return GX; } template class Born; diff --git a/lib/gpu/lal_born.cu b/lib/gpu/lal_born.cu index f9fea6d618..825175af8f 100644 --- a/lib/gpu/lal_born.cu +++ b/lib/gpu/lal_born.cu @@ -40,22 +40,25 @@ __kernel void k_born(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_pair(); + sp_lj[0]=sp_lj_in[0]; sp_lj[1]=sp_lj_in[1]; sp_lj[2]=sp_lj_in[2]; sp_lj[3]=sp_lj_in[3]; - acctyp energy=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { numtyp e=coeff2[mtype].x*rexp - coeff2[mtype].y*r6inv + coeff2[mtype].z*r2inv*r6inv; energy+=factor_lj*(e-coeff2[mtype].w); } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -108,9 +111,9 @@ __kernel void k_born(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } __kernel void k_born_fast(const __global numtyp4 *restrict x_, @@ -130,27 +133,30 @@ __kernel void k_born_fast(const __global numtyp4 *restrict x_, __local numtyp4 coeff1[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp4 coeff2[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_pair(); + if (tid<4) sp_lj[tid]=sp_lj_in[tid]; if (tid0) + if (EVFLAG && eflag) coeff2[tid]=coeff2_in[tid]; } - acctyp energy=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } __syncthreads(); if (ii0) { + if (EVFLAG && eflag) { numtyp e=coeff2[mtype].x*rexp - coeff2[mtype].y*r6inv + coeff2[mtype].z*r2inv*r6inv; energy+=factor_lj*(e-coeff2[mtype].w); } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -203,8 +209,8 @@ __kernel void k_born_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } diff --git a/lib/gpu/lal_born.h b/lib/gpu/lal_born.h index 2a7f355d69..3f5277b682 100644 --- a/lib/gpu/lal_born.h +++ b/lib/gpu/lal_born.h @@ -82,7 +82,7 @@ class Born : public BaseAtomic { private: bool _allocated; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_born_coul_long.cpp b/lib/gpu/lal_born_coul_long.cpp index 1b147395f6..8c7084f4a4 100644 --- a/lib/gpu/lal_born_coul_long.cpp +++ b/lib/gpu/lal_born_coul_long.cpp @@ -129,20 +129,9 @@ double BornCoulLongT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void BornCoulLongT::loop(const bool _eflag, const bool _vflag) { +int BornCoulLongT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -150,8 +139,8 @@ void BornCoulLongT::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &coeff1, &coeff2, &sp_lj, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &coeff1, &coeff2, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, @@ -170,6 +159,7 @@ void BornCoulLongT::loop(const bool _eflag, const bool _vflag) { &_qqrd2e, &_g_ewald, &this->_threads_per_atom); } this->time_pair.stop(); + return GX; } template class BornCoulLong; diff --git a/lib/gpu/lal_born_coul_long.cu b/lib/gpu/lal_born_coul_long.cu index 14e644b45a..d38a101c30 100644 --- a/lib/gpu/lal_born_coul_long.cu +++ b/lib/gpu/lal_born_coul_long.cu @@ -48,6 +48,9 @@ __kernel void k_born_coul_long(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_lj[8]; + int n_stride; + local_allocate_store_charge(); + sp_lj[0]=sp_lj_in[0]; sp_lj[1]=sp_lj_in[1]; sp_lj[2]=sp_lj_in[2]; @@ -57,18 +60,18 @@ __kernel void k_born_coul_long(const __global numtyp4 *restrict x_, sp_lj[6]=sp_lj_in[6]; sp_lj[7]=sp_lj_in[7]; - acctyp energy=(acctyp)0; - acctyp e_coul=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, e_coul, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + e_coul=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { if (rsq < cut_coulsq) e_coul += prefactor*(_erfc-factor_coul); if (rsq < cutsq_sigma[mtype].y) { @@ -133,7 +136,7 @@ __kernel void k_born_coul_long(const __global numtyp4 *restrict x_, energy+=factor_lj*(e-coeff2[mtype].w); } } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -144,9 +147,9 @@ __kernel void k_born_coul_long(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } __kernel void k_born_coul_long_fast(const __global numtyp4 *restrict x_, @@ -169,28 +172,31 @@ __kernel void k_born_coul_long_fast(const __global numtyp4 *restrict x_, __local numtyp4 coeff1[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp4 coeff2[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[8]; + int n_stride; + local_allocate_store_charge(); + if (tid<8) sp_lj[tid]=sp_lj_in[tid]; if (tid0) + if (EVFLAG && eflag) coeff2[tid]=coeff2_in[tid]; } - acctyp energy=(acctyp)0; - acctyp e_coul=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, e_coul, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + e_coul=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } __syncthreads(); if (ii0) { + if (EVFLAG && eflag) { if (rsq < cut_coulsq) e_coul += prefactor*(_erfc-factor_coul); if (rsq < cutsq_sigma[mtype].y) { @@ -255,7 +261,7 @@ __kernel void k_born_coul_long_fast(const __global numtyp4 *restrict x_, energy+=factor_lj*(e-coeff2[mtype].w); } } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -266,8 +272,8 @@ __kernel void k_born_coul_long_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } diff --git a/lib/gpu/lal_born_coul_long.h b/lib/gpu/lal_born_coul_long.h index e383d18e0c..a33b8f436a 100644 --- a/lib/gpu/lal_born_coul_long.h +++ b/lib/gpu/lal_born_coul_long.h @@ -80,7 +80,7 @@ class BornCoulLong : public BaseCharge { protected: bool _allocated; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_born_coul_long_cs.cu b/lib/gpu/lal_born_coul_long_cs.cu index 6f04fcea94..077ec2f74f 100644 --- a/lib/gpu/lal_born_coul_long_cs.cu +++ b/lib/gpu/lal_born_coul_long_cs.cu @@ -63,6 +63,9 @@ __kernel void k_born_coul_long_cs(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_lj[8]; + int n_stride; + local_allocate_store_charge(); + sp_lj[0]=sp_lj_in[0]; sp_lj[1]=sp_lj_in[1]; sp_lj[2]=sp_lj_in[2]; @@ -72,18 +75,18 @@ __kernel void k_born_coul_long_cs(const __global numtyp4 *restrict x_, sp_lj[6]=sp_lj_in[6]; sp_lj[7]=sp_lj_in[7]; - acctyp energy=(acctyp)0; - acctyp e_coul=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, e_coul, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + e_coul=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { if (rsq < cut_coulsq) { numtyp e = prefactor*_erfc; if (factor_coul<(numtyp)1.0) e -= ((numtyp)1.0-factor_coul)*prefactor; @@ -167,7 +170,7 @@ __kernel void k_born_coul_long_cs(const __global numtyp4 *restrict x_, energy+=factor_lj*(e-coeff2[mtype].w); } } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -178,9 +181,9 @@ __kernel void k_born_coul_long_cs(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } __kernel void k_born_coul_long_cs_fast(const __global numtyp4 *restrict x_, @@ -203,28 +206,31 @@ __kernel void k_born_coul_long_cs_fast(const __global numtyp4 *restrict x_, __local numtyp4 coeff1[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp4 coeff2[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[8]; + int n_stride; + local_allocate_store_charge(); + if (tid<8) sp_lj[tid]=sp_lj_in[tid]; if (tid0) + if (EVFLAG && eflag) coeff2[tid]=coeff2_in[tid]; } - acctyp energy=(acctyp)0; - acctyp e_coul=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, e_coul, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + e_coul=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } __syncthreads(); if (ii0) { + if (EVFLAG && eflag) { if (rsq < cut_coulsq) { numtyp e = prefactor*_erfc; if (factor_coul<(numtyp)1.0) e -= ((numtyp)1.0-factor_coul)*prefactor; @@ -308,7 +314,7 @@ __kernel void k_born_coul_long_cs_fast(const __global numtyp4 *restrict x_, energy+=factor_lj*(e-coeff2[mtype].w); } } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -319,8 +325,8 @@ __kernel void k_born_coul_long_cs_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } diff --git a/lib/gpu/lal_born_coul_long_cs_ext.cpp b/lib/gpu/lal_born_coul_long_cs_ext.cpp index badc8b0808..fc6b89692f 100644 --- a/lib/gpu/lal_born_coul_long_cs_ext.cpp +++ b/lib/gpu/lal_born_coul_long_cs_ext.cpp @@ -60,7 +60,7 @@ int bornclcs_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, if (world_me==0) init_ok=BCLCSMF.init(ntypes, cutsq, host_rhoinv, host_born1, host_born2, host_born3, host_a, host_c, host_d, sigma, offset, - special_lj, inum, nall, 300, maxspecial, cell_size, + special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_special_coul, qqrd2e, g_ewald); @@ -80,7 +80,7 @@ int bornclcs_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, if (gpu_rank==i && world_me!=0) init_ok=BCLCSMF.init(ntypes, cutsq, host_rhoinv, host_born1, host_born2, host_born3, host_a, host_c, host_d, sigma, offset, - special_lj, inum, nall, 300, maxspecial, cell_size, + special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_special_coul, qqrd2e, g_ewald); diff --git a/lib/gpu/lal_born_coul_long_ext.cpp b/lib/gpu/lal_born_coul_long_ext.cpp index d0825529b1..9d17f2fa7d 100644 --- a/lib/gpu/lal_born_coul_long_ext.cpp +++ b/lib/gpu/lal_born_coul_long_ext.cpp @@ -60,7 +60,7 @@ int borncl_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, if (world_me==0) init_ok=BORNCLMF.init(ntypes, cutsq, host_rhoinv, host_born1, host_born2, host_born3, host_a, host_c, host_d, sigma, offset, - special_lj, inum, nall, 300, maxspecial, cell_size, + special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_special_coul, qqrd2e, g_ewald); @@ -80,7 +80,7 @@ int borncl_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, if (gpu_rank==i && world_me!=0) init_ok=BORNCLMF.init(ntypes, cutsq, host_rhoinv, host_born1, host_born2, host_born3, host_a, host_c, host_d, sigma, offset, - special_lj, inum, nall, 300, maxspecial, cell_size, + special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_special_coul, qqrd2e, g_ewald); diff --git a/lib/gpu/lal_born_coul_wolf.cpp b/lib/gpu/lal_born_coul_wolf.cpp index 1624dd9d50..e6caebbab8 100644 --- a/lib/gpu/lal_born_coul_wolf.cpp +++ b/lib/gpu/lal_born_coul_wolf.cpp @@ -131,20 +131,9 @@ double BornCoulWolfT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void BornCoulWolfT::loop(const bool _eflag, const bool _vflag) { +int BornCoulWolfT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -152,8 +141,8 @@ void BornCoulWolfT::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &coeff1, &coeff2, &sp_lj, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &coeff1, &coeff2, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->atom->q, @@ -171,6 +160,7 @@ void BornCoulWolfT::loop(const bool _eflag, const bool _vflag) { &this->_threads_per_atom); } this->time_pair.stop(); + return GX; } template class BornCoulWolf; diff --git a/lib/gpu/lal_born_coul_wolf.cu b/lib/gpu/lal_born_coul_wolf.cu index 0eeda48ec0..aefcac8127 100644 --- a/lib/gpu/lal_born_coul_wolf.cu +++ b/lib/gpu/lal_born_coul_wolf.cu @@ -51,6 +51,9 @@ __kernel void k_born_coul_wolf(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_lj[8]; + int n_stride; + local_allocate_store_charge(); + sp_lj[0]=sp_lj_in[0]; sp_lj[1]=sp_lj_in[1]; sp_lj[2]=sp_lj_in[2]; @@ -60,18 +63,18 @@ __kernel void k_born_coul_wolf(const __global numtyp4 *restrict x_, sp_lj[6]=sp_lj_in[6]; sp_lj[7]=sp_lj_in[7]; - acctyp energy=(acctyp)0; - acctyp e_coul=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, e_coul, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + e_coul=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { acctyp e_self = -((acctyp)0.5*e_shift + alf/MY_PIS) * qtmp*qtmp*qqrd2e/(acctyp)t_per_atom; e_coul += (acctyp)2.0*e_self; @@ -137,7 +140,7 @@ __kernel void k_born_coul_wolf(const __global numtyp4 *restrict x_, f.y+=dely*force; f.z+=delz*force; - if (eflag>0) { + if (EVFLAG && eflag) { if (rsq < cut_coulsq) { numtyp e=v_sh; if (factor_coul < (numtyp)1.0) e -= ((numtyp)1.0-factor_coul)*prefactor; @@ -149,7 +152,7 @@ __kernel void k_born_coul_wolf(const __global numtyp4 *restrict x_, energy+=factor_lj*(e-coeff2[mtype].w); } } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -160,9 +163,9 @@ __kernel void k_born_coul_wolf(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } __kernel void k_born_coul_wolf_fast(const __global numtyp4 *restrict x_, @@ -186,28 +189,31 @@ __kernel void k_born_coul_wolf_fast(const __global numtyp4 *restrict x_, __local numtyp4 coeff1[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp4 coeff2[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[8]; + int n_stride; + local_allocate_store_charge(); + if (tid<8) sp_lj[tid]=sp_lj_in[tid]; if (tid0) + if (EVFLAG && eflag) coeff2[tid]=coeff2_in[tid]; } - acctyp energy=(acctyp)0; - acctyp e_coul=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, e_coul, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + e_coul=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } __syncthreads(); if (ii0) { + if (EVFLAG && eflag) { acctyp e_self = -((acctyp)0.5*e_shift + alf/MY_PIS) * qtmp*qtmp*qqrd2e/(acctyp)t_per_atom; e_coul += (acctyp)2.0*e_self; @@ -273,7 +279,7 @@ __kernel void k_born_coul_wolf_fast(const __global numtyp4 *restrict x_, f.y+=dely*force; f.z+=delz*force; - if (eflag>0) { + if (EVFLAG && eflag) { if (rsq < cut_coulsq) { numtyp e=v_sh; if (factor_coul < (numtyp)1.0) e -= ((numtyp)1.0-factor_coul)*prefactor; @@ -285,7 +291,7 @@ __kernel void k_born_coul_wolf_fast(const __global numtyp4 *restrict x_, energy+=factor_lj*(e-coeff2[mtype].w); } } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -296,8 +302,7 @@ __kernel void k_born_coul_wolf_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } - diff --git a/lib/gpu/lal_born_coul_wolf.h b/lib/gpu/lal_born_coul_wolf.h index fa53f48939..0aad07dfa5 100644 --- a/lib/gpu/lal_born_coul_wolf.h +++ b/lib/gpu/lal_born_coul_wolf.h @@ -81,7 +81,7 @@ class BornCoulWolf : public BaseCharge { protected: bool _allocated; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_born_coul_wolf_cs.cu b/lib/gpu/lal_born_coul_wolf_cs.cu index b957b8be69..866d256f33 100644 --- a/lib/gpu/lal_born_coul_wolf_cs.cu +++ b/lib/gpu/lal_born_coul_wolf_cs.cu @@ -52,6 +52,9 @@ __kernel void k_born_coul_wolf_cs(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_lj[8]; + int n_stride; + local_allocate_store_charge(); + sp_lj[0]=sp_lj_in[0]; sp_lj[1]=sp_lj_in[1]; sp_lj[2]=sp_lj_in[2]; @@ -61,18 +64,18 @@ __kernel void k_born_coul_wolf_cs(const __global numtyp4 *restrict x_, sp_lj[6]=sp_lj_in[6]; sp_lj[7]=sp_lj_in[7]; - acctyp energy=(acctyp)0; - acctyp e_coul=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, e_coul, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + e_coul=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { acctyp e_self = -((acctyp)0.5*e_shift + alf/MY_PIS) * qtmp*qtmp*qqrd2e/(acctyp)t_per_atom; e_coul += (acctyp)2.0*e_self; @@ -139,7 +142,7 @@ __kernel void k_born_coul_wolf_cs(const __global numtyp4 *restrict x_, f.y+=dely*force; f.z+=delz*force; - if (eflag>0) { + if (EVFLAG && eflag) { if (rsq < cut_coulsq) { acctyp e=v_sh; if (factor_coul < (numtyp)1.0) e -= ((numtyp)1.0-factor_coul)*prefactor; @@ -151,7 +154,7 @@ __kernel void k_born_coul_wolf_cs(const __global numtyp4 *restrict x_, energy+=factor_lj*(e-coeff2[mtype].w); } } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -162,9 +165,9 @@ __kernel void k_born_coul_wolf_cs(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } __kernel void k_born_coul_wolf_cs_fast(const __global numtyp4 *restrict x_, @@ -188,28 +191,31 @@ __kernel void k_born_coul_wolf_cs_fast(const __global numtyp4 *restrict x_, __local numtyp4 coeff1[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp4 coeff2[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[8]; + int n_stride; + local_allocate_store_charge(); + if (tid<8) sp_lj[tid]=sp_lj_in[tid]; if (tid0) + if (EVFLAG && eflag) coeff2[tid]=coeff2_in[tid]; } - acctyp energy=(acctyp)0; - acctyp e_coul=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, e_coul, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + e_coul=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } __syncthreads(); if (ii0) { + if (EVFLAG && eflag) { acctyp e_self = -((acctyp)0.5*e_shift + alf/MY_PIS) * qtmp*qtmp*qqrd2e/(acctyp)t_per_atom; e_coul += (acctyp)2.0*e_self; @@ -276,7 +282,7 @@ __kernel void k_born_coul_wolf_cs_fast(const __global numtyp4 *restrict x_, f.y+=dely*force; f.z+=delz*force; - if (eflag>0) { + if (EVFLAG && eflag) { if (rsq < cut_coulsq) { acctyp e=v_sh; if (factor_coul < (numtyp)1.0) e -= ((numtyp)1.0-factor_coul)*prefactor; @@ -288,7 +294,7 @@ __kernel void k_born_coul_wolf_cs_fast(const __global numtyp4 *restrict x_, energy+=factor_lj*(e-coeff2[mtype].w); } } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -299,8 +305,8 @@ __kernel void k_born_coul_wolf_cs_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } diff --git a/lib/gpu/lal_born_coul_wolf_cs_ext.cpp b/lib/gpu/lal_born_coul_wolf_cs_ext.cpp index e2211644af..ae162a7c52 100644 --- a/lib/gpu/lal_born_coul_wolf_cs_ext.cpp +++ b/lib/gpu/lal_born_coul_wolf_cs_ext.cpp @@ -60,7 +60,7 @@ int borncwcs_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, if (world_me==0) init_ok=BornCWCST.init(ntypes, cutsq, host_rhoinv, host_born1, host_born2, host_born3, host_a, host_c, host_d, sigma, - offset, special_lj, inum, nall, 300, + offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_special_coul, qqrd2e, alf, e_shift, f_shift); @@ -81,7 +81,7 @@ int borncwcs_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, if (gpu_rank==i && world_me!=0) init_ok=BornCWCST.init(ntypes, cutsq, host_rhoinv, host_born1, host_born2, host_born3, host_a, host_c, host_d, sigma, - offset, special_lj, inum, nall, 300, + offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_special_coul, qqrd2e, alf, e_shift, f_shift); diff --git a/lib/gpu/lal_born_coul_wolf_ext.cpp b/lib/gpu/lal_born_coul_wolf_ext.cpp index d664f30212..bc38db1b9c 100644 --- a/lib/gpu/lal_born_coul_wolf_ext.cpp +++ b/lib/gpu/lal_born_coul_wolf_ext.cpp @@ -60,7 +60,7 @@ int borncw_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, if (world_me==0) init_ok=BORNCWMF.init(ntypes, cutsq, host_rhoinv, host_born1, host_born2, host_born3, host_a, host_c, host_d, sigma, - offset, special_lj, inum, nall, 300, + offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_special_coul, qqrd2e, alf, e_shift, f_shift); @@ -81,7 +81,7 @@ int borncw_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, if (gpu_rank==i && world_me!=0) init_ok=BORNCWMF.init(ntypes, cutsq, host_rhoinv, host_born1, host_born2, host_born3, host_a, host_c, host_d, sigma, - offset, special_lj, inum, nall, 300, + offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_special_coul, qqrd2e, alf, e_shift, f_shift); diff --git a/lib/gpu/lal_born_ext.cpp b/lib/gpu/lal_born_ext.cpp index 63991889d9..2321a1264d 100644 --- a/lib/gpu/lal_born_ext.cpp +++ b/lib/gpu/lal_born_ext.cpp @@ -58,7 +58,7 @@ int born_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, if (world_me==0) init_ok=BORNMF.init(ntypes, cutsq, host_rhoinv, host_born1, host_born2, host_born3, host_a, host_c, host_d, sigma, - offset, special_lj, inum, nall, 300, + offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); BORNMF.device->world_barrier(); @@ -77,7 +77,7 @@ int born_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, if (gpu_rank==i && world_me!=0) init_ok=BORNMF.init(ntypes, cutsq, host_rhoinv, host_born1, host_born2, host_born3, host_a, host_c, host_d, sigma, - offset, special_lj, inum, nall, 300, + offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); BORNMF.device->gpu_barrier(); diff --git a/lib/gpu/lal_buck.cpp b/lib/gpu/lal_buck.cpp index 5a335a1e51..01411775e1 100644 --- a/lib/gpu/lal_buck.cpp +++ b/lib/gpu/lal_buck.cpp @@ -130,20 +130,9 @@ double BuckT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void BuckT::loop(const bool _eflag, const bool _vflag) { +int BuckT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -151,8 +140,8 @@ void BuckT::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &coeff1, &coeff2, &sp_lj, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &coeff1, &coeff2, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, @@ -165,6 +154,7 @@ void BuckT::loop(const bool _eflag, const bool _vflag) { &ainum, &nbor_pitch, &this->_threads_per_atom); } this->time_pair.stop(); + return GX; } template class Buck; diff --git a/lib/gpu/lal_buck.cu b/lib/gpu/lal_buck.cu index 0f9044cefc..958c7bdd4d 100644 --- a/lib/gpu/lal_buck.cu +++ b/lib/gpu/lal_buck.cu @@ -39,22 +39,25 @@ __kernel void k_buck(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_pair(); + sp_lj[0]=sp_lj_in[0]; sp_lj[1]=sp_lj_in[1]; sp_lj[2]=sp_lj_in[2]; sp_lj[3]=sp_lj_in[3]; - acctyp energy=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { numtyp e=coeff2[mtype].x*rexp - coeff2[mtype].y*r6inv; energy+=factor_lj*(e-coeff2[mtype].z); } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -106,9 +109,9 @@ __kernel void k_buck(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } __kernel void k_buck_fast(const __global numtyp4 *restrict x_, @@ -127,27 +130,30 @@ __kernel void k_buck_fast(const __global numtyp4 *restrict x_, __local numtyp4 coeff1[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp4 coeff2[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_pair(); + if (tid<4) sp_lj[tid]=sp_lj_in[tid]; if (tid0) + if (EVFLAG && eflag) coeff2[tid]=coeff2_in[tid]; } - acctyp energy=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } __syncthreads(); if (ii0) { + if (EVFLAG && eflag) { numtyp e=coeff2[mtype].x*rexp - coeff2[mtype].y*r6inv; energy+=factor_lj*(e-coeff2[mtype].z); } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -199,8 +205,8 @@ __kernel void k_buck_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } diff --git a/lib/gpu/lal_buck.h b/lib/gpu/lal_buck.h index 7a09fae5dd..5755dea230 100644 --- a/lib/gpu/lal_buck.h +++ b/lib/gpu/lal_buck.h @@ -77,7 +77,7 @@ class Buck : public BaseAtomic { private: bool _allocated; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_buck_coul.cpp b/lib/gpu/lal_buck_coul.cpp index 25607eae17..c3c70e6d4d 100644 --- a/lib/gpu/lal_buck_coul.cpp +++ b/lib/gpu/lal_buck_coul.cpp @@ -122,20 +122,9 @@ double BuckCoulT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void BuckCoulT::loop(const bool _eflag, const bool _vflag) { +int BuckCoulT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -143,8 +132,8 @@ void BuckCoulT::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &coeff1, &coeff2, &sp_lj, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &coeff1, &coeff2, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->atom->q, @@ -158,6 +147,7 @@ void BuckCoulT::loop(const bool _eflag, const bool _vflag) { &cutsq, &_qqrd2e, &this->_threads_per_atom); } this->time_pair.stop(); + return GX; } template class BuckCoul; diff --git a/lib/gpu/lal_buck_coul.cu b/lib/gpu/lal_buck_coul.cu index 163c8e4362..2aaa9c9b3d 100644 --- a/lib/gpu/lal_buck_coul.cu +++ b/lib/gpu/lal_buck_coul.cu @@ -47,6 +47,9 @@ __kernel void k_buck_coul(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_lj[8]; + int n_stride; + local_allocate_store_charge(); + sp_lj[0]=sp_lj_in[0]; sp_lj[1]=sp_lj_in[1]; sp_lj[2]=sp_lj_in[2]; @@ -56,18 +59,18 @@ __kernel void k_buck_coul(const __global numtyp4 *restrict x_, sp_lj[6]=sp_lj_in[6]; sp_lj[7]=sp_lj_in[7]; - acctyp energy=(acctyp)0; - acctyp e_coul=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, e_coul, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + e_coul=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { e_coul += forcecoul; if (rsq < cutsq[mtype].y) { numtyp e=coeff2[mtype].x*rexp - coeff2[mtype].y*r6inv; energy+=factor_lj*(e-coeff2[mtype].z); } } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -137,9 +140,9 @@ __kernel void k_buck_coul(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } __kernel void k_buck_coul_fast(const __global numtyp4 *restrict x_, @@ -162,29 +165,32 @@ __kernel void k_buck_coul_fast(const __global numtyp4 *restrict x_, __local numtyp4 coeff2[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp4 cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[8]; + int n_stride; + local_allocate_store_charge(); + if (tid<8) sp_lj[tid]=sp_lj_in[tid]; if (tid0) + if (EVFLAG && eflag) coeff2[tid]=coeff2_in[tid]; } - acctyp energy=(acctyp)0; - acctyp e_coul=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, e_coul, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + e_coul=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } __syncthreads(); if (ii0) { + if (EVFLAG && eflag) { e_coul += forcecoul; if (rsq < cutsq[mtype].y) { numtyp e=coeff2[mtype].x*rexp - coeff2[mtype].y*r6inv; energy+=factor_lj*(e-coeff2[mtype].z); } } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -254,8 +260,8 @@ __kernel void k_buck_coul_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } diff --git a/lib/gpu/lal_buck_coul.h b/lib/gpu/lal_buck_coul.h index eebba78eb0..bd2afcf9d8 100644 --- a/lib/gpu/lal_buck_coul.h +++ b/lib/gpu/lal_buck_coul.h @@ -78,7 +78,7 @@ class BuckCoul : public BaseCharge { private: bool _allocated; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_buck_coul_ext.cpp b/lib/gpu/lal_buck_coul_ext.cpp index 2a089e2040..9cf8f9b00e 100644 --- a/lib/gpu/lal_buck_coul_ext.cpp +++ b/lib/gpu/lal_buck_coul_ext.cpp @@ -58,7 +58,7 @@ int buckc_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, int init_ok=0; if (world_me==0) init_ok=BUCKCMF.init(ntypes, cutsq, host_rhoinv, host_buck1, host_buck2, - host_a, host_c, offset, special_lj, inum, nall, 300, + host_a, host_c, offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_special_coul, qqrd2e); @@ -78,7 +78,7 @@ int buckc_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, } if (gpu_rank==i && world_me!=0) init_ok=BUCKCMF.init(ntypes, cutsq, host_rhoinv, host_buck1, host_buck2, - host_a, host_c, offset, special_lj, inum, nall, 300, + host_a, host_c, offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_special_coul, qqrd2e); diff --git a/lib/gpu/lal_buck_coul_long.cpp b/lib/gpu/lal_buck_coul_long.cpp index 1c0288c2d8..60205a2ad6 100644 --- a/lib/gpu/lal_buck_coul_long.cpp +++ b/lib/gpu/lal_buck_coul_long.cpp @@ -126,20 +126,9 @@ double BuckCoulLongT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void BuckCoulLongT::loop(const bool _eflag, const bool _vflag) { +int BuckCoulLongT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -147,8 +136,8 @@ void BuckCoulLongT::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &coeff1, &coeff2, &sp_lj, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &coeff1, &coeff2, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->atom->q, @@ -163,6 +152,7 @@ void BuckCoulLongT::loop(const bool _eflag, const bool _vflag) { &_cut_coulsq, &_qqrd2e, &_g_ewald, &this->_threads_per_atom); } this->time_pair.stop(); + return GX; } template class BuckCoulLong; diff --git a/lib/gpu/lal_buck_coul_long.cu b/lib/gpu/lal_buck_coul_long.cu index b1bbf67bc2..f5ce3a7d11 100644 --- a/lib/gpu/lal_buck_coul_long.cu +++ b/lib/gpu/lal_buck_coul_long.cu @@ -48,6 +48,9 @@ __kernel void k_buck_coul_long(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_lj[8]; + int n_stride; + local_allocate_store_charge(); + sp_lj[0]=sp_lj_in[0]; sp_lj[1]=sp_lj_in[1]; sp_lj[2]=sp_lj_in[2]; @@ -57,18 +60,18 @@ __kernel void k_buck_coul_long(const __global numtyp4 *restrict x_, sp_lj[6]=sp_lj_in[6]; sp_lj[7]=sp_lj_in[7]; - acctyp energy=(acctyp)0; - acctyp e_coul=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, e_coul, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + e_coul=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { if (rsq < cut_coulsq) e_coul += prefactor*(_erfc-factor_coul); if (rsq < coeff1[mtype].w) { @@ -134,7 +137,7 @@ __kernel void k_buck_coul_long(const __global numtyp4 *restrict x_, energy+=factor_lj*(e-coeff2[mtype].z); } } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -145,9 +148,9 @@ __kernel void k_buck_coul_long(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } __kernel void k_buck_coul_long_fast(const __global numtyp4 *restrict x_, @@ -171,28 +174,31 @@ __kernel void k_buck_coul_long_fast(const __global numtyp4 *restrict x_, __local numtyp4 coeff1[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp4 coeff2[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[8]; + int n_stride; + local_allocate_store_charge(); + if (tid<8) sp_lj[tid]=sp_lj_in[tid]; if (tid0) + if (EVFLAG && eflag) coeff2[tid]=coeff2_in[tid]; } - acctyp energy=(acctyp)0; - acctyp e_coul=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, e_coul, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + e_coul=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } __syncthreads(); if (ii0) { + if (EVFLAG && eflag) { if (rsq < cut_coulsq) e_coul += prefactor*(_erfc-factor_coul); if (rsq < coeff1[mtype].w) { @@ -258,7 +264,7 @@ __kernel void k_buck_coul_long_fast(const __global numtyp4 *restrict x_, energy+=factor_lj*(e-coeff2[mtype].z); } } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -269,8 +275,8 @@ __kernel void k_buck_coul_long_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } diff --git a/lib/gpu/lal_buck_coul_long.h b/lib/gpu/lal_buck_coul_long.h index e2d69475cf..fa978a70be 100644 --- a/lib/gpu/lal_buck_coul_long.h +++ b/lib/gpu/lal_buck_coul_long.h @@ -78,7 +78,7 @@ class BuckCoulLong : public BaseCharge { private: bool _allocated; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_buck_coul_long_ext.cpp b/lib/gpu/lal_buck_coul_long_ext.cpp index c7e1cd1e35..393ccc3feb 100644 --- a/lib/gpu/lal_buck_coul_long_ext.cpp +++ b/lib/gpu/lal_buck_coul_long_ext.cpp @@ -59,7 +59,7 @@ int buckcl_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, int init_ok=0; if (world_me==0) init_ok=BUCKCLMF.init(ntypes, cutsq, host_rhoinv, host_buck1, host_buck2, - host_a, host_c, offset, special_lj, inum, nall, 300, + host_a, host_c, offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_special_coul, qqrd2e, g_ewald); @@ -78,7 +78,7 @@ int buckcl_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, } if (gpu_rank==i && world_me!=0) init_ok=BUCKCLMF.init(ntypes, cutsq, host_rhoinv, host_buck1, host_buck2, - host_a, host_c, offset, special_lj, inum, nall, 300, + host_a, host_c, offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_special_coul, qqrd2e, g_ewald); diff --git a/lib/gpu/lal_buck_ext.cpp b/lib/gpu/lal_buck_ext.cpp index cc8b77c0a9..738b33337d 100644 --- a/lib/gpu/lal_buck_ext.cpp +++ b/lib/gpu/lal_buck_ext.cpp @@ -56,7 +56,7 @@ int buck_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, int init_ok=0; if (world_me==0) init_ok=BUCKMF.init(ntypes, cutsq, host_rhoinv, host_buck1, host_buck2, - host_a, host_c, offset, special_lj, inum, nall, 300, + host_a, host_c, offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); BUCKMF.device->world_barrier(); @@ -74,7 +74,7 @@ int buck_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, } if (gpu_rank==i && world_me!=0) init_ok=BUCKMF.init(ntypes, cutsq, host_rhoinv, host_buck1, host_buck2, - host_a, host_c, offset, special_lj, inum, nall, 300, + host_a, host_c, offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); BUCKMF.device->gpu_barrier(); diff --git a/lib/gpu/lal_charmm.cpp b/lib/gpu/lal_charmm.cpp new file mode 100644 index 0000000000..811a431cc7 --- /dev/null +++ b/lib/gpu/lal_charmm.cpp @@ -0,0 +1,166 @@ +/*************************************************************************** + charmm.cpp + ------------------- + W. Michael Brown (ORNL) + + Class for acceleration of the charmm/coul pair style. + + __________________________________________________________________________ + This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) + __________________________________________________________________________ + + begin : + email : brownw@ornl.gov + ***************************************************************************/ + +#if defined(USE_OPENCL) +#include "charmm_cl.h" +#elif defined(USE_CUDART) +const char *charmm_long=0; +#else +#include "charmm_cubin.h" +#endif + +#include "lal_charmm.h" +#include +namespace LAMMPS_AL { +#define CHARMMT CHARMM + +extern Device device; + +template +CHARMMT::CHARMM() : BaseCharge(), + _allocated(false) { +} + +template +CHARMMT::~CHARMM() { + clear(); +} + +template +int CHARMMT::bytes_per_atom(const int max_nbors) const { + return this->bytes_per_atom_atomic(max_nbors); +} + +template +int CHARMMT::init(const int ntypes, double host_cut_bothsq, double **host_lj1, + double **host_lj2, double **host_lj3, double **host_lj4, + double *host_special_lj, const int nlocal, const int nall, + const int max_nbors, const int maxspecial, + const double cell_size, const double gpu_split, + FILE *_screen, double host_cut_ljsq, + const double host_cut_coulsq, double *host_special_coul, + const double qqrd2e, const double cut_lj_innersq, + const double cut_coul_innersq, const double denom_lj, + const double denom_coul, double **epsilon, + double **sigma, const bool mix_arithmetic) { + int success; + success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size, + gpu_split,_screen,charmm,"k_charmm"); + if (success!=0) + return success; + + // If atom type constants fit in shared memory use fast kernel + int lj_types=ntypes; + shared_types=false; + int max_bio_shared_types=this->device->max_bio_shared_types(); + if (this->_block_bio_size>=64 && mix_arithmetic && + lj_types<=max_bio_shared_types) + shared_types=true; + _lj_types=lj_types; + + // Allocate a host write buffer for data initialization + int h_size=lj_types*lj_types; + if (h_size host_write(h_size*32,*(this->ucl_device), + UCL_WRITE_ONLY); + for (int i=0; iucl_device),UCL_READ_ONLY); + this->atom->type_pack4(ntypes,lj_types,lj1,host_write,host_lj1,host_lj2, + host_lj3,host_lj4); + + if (shared_types) { + ljd.alloc(max_bio_shared_types,*(this->ucl_device),UCL_READ_ONLY); + this->atom->self_pack2(ntypes,ljd,host_write,epsilon,sigma); + } + + sp_lj.alloc(8,*(this->ucl_device),UCL_READ_ONLY); + for (int i=0; i<4; i++) { + host_write[i]=host_special_lj[i]; + host_write[i+4]=host_special_coul[i]; + } + ucl_copy(sp_lj,host_write,8,false); + + _cut_bothsq = host_cut_bothsq; + _cut_coulsq = host_cut_coulsq; + _cut_ljsq = host_cut_ljsq; + _cut_lj_innersq = cut_lj_innersq; + _cut_coul_innersq = cut_coul_innersq; + _qqrd2e=qqrd2e; + _denom_lj=denom_lj; + _denom_coul=denom_coul; + + _allocated=true; + this->_max_bytes=lj1.row_bytes()+ljd.row_bytes()+sp_lj.row_bytes(); + return 0; +} + +template +void CHARMMT::clear() { + if (!_allocated) + return; + _allocated=false; + + lj1.clear(); + ljd.clear(); + sp_lj.clear(); + this->clear_atomic(); +} + +template +double CHARMMT::host_memory_usage() const { + return this->host_memory_usage_atomic()+sizeof(CHARMM); +} + +// --------------------------------------------------------------------------- +// Calculate energies, forces, and torques +// --------------------------------------------------------------------------- +template +int CHARMMT::loop(const int eflag, const int vflag) { + // Compute the block size and grid size to keep all cores busy + const int BX=this->_block_bio_size; + int GX=static_cast(ceil(static_cast(this->ans->inum())/ + (BX/this->_threads_per_atom))); + + int ainum=this->ans->inum(); + int nbor_pitch=this->nbor->nbor_pitch(); + this->time_pair.start(); + if (shared_types) { + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &ljd, &sp_lj, + &this->nbor->dev_nbor, this->_nbor_data, + &this->ans->force, &this->ans->engv, &eflag, + &vflag, &ainum, &nbor_pitch, &this->atom->q, + &_cut_coulsq, &_qqrd2e, &_denom_lj, &_denom_coul, + &_cut_bothsq, &_cut_ljsq, &_cut_lj_innersq, + &_cut_coul_innersq, &this->_threads_per_atom); + } else { + this->k_pair.set_size(GX,BX); + this->k_pair.run(&this->atom->x, &ljd, &sp_lj, + &this->nbor->dev_nbor, this->_nbor_data, + &this->ans->force, &this->ans->engv, &eflag, + &vflag, &ainum, &nbor_pitch, &this->atom->q, + &_cut_coulsq, &_qqrd2e, &_denom_lj, &_denom_coul, + &_cut_bothsq, &_cut_ljsq, &_cut_lj_innersq, + &_cut_coul_innersq, &this->_threads_per_atom); + } + this->time_pair.stop(); + return GX; +} + +template class CHARMM; +} diff --git a/lib/gpu/lal_charmm.cu b/lib/gpu/lal_charmm.cu new file mode 100644 index 0000000000..42fb810796 --- /dev/null +++ b/lib/gpu/lal_charmm.cu @@ -0,0 +1,303 @@ +// ************************************************************************** +// charmm.cu +// ------------------- +// W. Michael Brown (ORNL) +// +// Device code for acceleration of the charmm/coul pair style +// +// __________________________________________________________________________ +// This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) +// __________________________________________________________________________ +// +// begin : +// email : brownw@ornl.gov +// ***************************************************************************/ + +#ifdef NV_KERNEL + +#include "lal_aux_fun1.h" +#ifndef _DOUBLE_DOUBLE +texture pos_tex; +texture q_tex; +#else +texture pos_tex; +texture q_tex; +#endif + +#else +#define pos_tex x_ +#define q_tex q_ +#endif + +__kernel void k_charmm(const __global numtyp4 *restrict x_, + const __global numtyp2 *restrict ljd, + const __global numtyp *restrict sp_lj, + const __global int *dev_nbor, + const __global int *dev_packed, + __global acctyp4 *restrict ans, + __global acctyp *restrict engv, + const int eflag, const int vflag, + const int inum, const int nbor_pitch, + const __global numtyp *restrict q_, + const numtyp cut_coulsq, const numtyp qqrd2e, + const numtyp denom_lj, + const numtyp denom_coul, + const numtyp cut_bothsq, + const numtyp cut_ljsq, + const numtyp cut_lj_innersq, + const numtyp cut_coul_innersq, + const int t_per_atom) { + int tid, ii, offset; + atom_info(t_per_atom,ii,tid,offset); + + int n_stride; + local_allocate_store_bio(); + + acctyp4 f; + f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; + acctyp energy, e_coul, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + e_coul=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } + + if (ii cut_lj_innersq) { + switch1 = (cut_ljsq-rsq); + numtyp switch2 = (numtyp)12.0*rsq*switch1*(rsq-cut_lj_innersq)* + denom_lj; + switch1 *= switch1; + switch1 *= (cut_ljsq+(numtyp)2.0*rsq-(numtyp)3.0*cut_lj_innersq)* + denom_lj; + switch2 *= lj3-lj4; + force_lj = force_lj*switch1+switch2; + } + } else + force_lj = (numtyp)0.0; + + if (rsq < cut_coulsq) { + numtyp rinv = ucl_rsqrt(rsq); + fetch(forcecoul,j,q_tex); + forcecoul *= factor_coul * qqrd2e * qtmp * rinv; + if (rsq > cut_coul_innersq) { + numtyp switch3 = (cut_coulsq-rsq) * (cut_coulsq-rsq) * + (cut_coulsq + (numtyp)2.0*rsq - (numtyp)3.0*cut_coul_innersq) * + denom_coul; + forcecoul *= switch3; + } + } else + forcecoul = (numtyp)0.0; + + force = (force_lj + forcecoul) * r2inv; + + f.x+=delx*force; + f.y+=dely*force; + f.z+=delz*force; + + if (EVFLAG && eflag) { + e_coul += forcecoul; + if (rsq < cut_ljsq) { + numtyp e=lj3-lj4; + if (rsq > cut_lj_innersq) + e *= switch1; + energy+=factor_lj*e; + } + } + if (EVFLAG && vflag) { + virial[0] += delx*delx*force; + virial[1] += dely*dely*force; + virial[2] += delz*delz*force; + virial[3] += delx*dely*force; + virial[4] += delx*delz*force; + virial[5] += dely*delz*force; + } + } + + } // for nbor + } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); +} + +__kernel void k_charmm_fast(const __global numtyp4 *restrict x_, + const __global numtyp2 *restrict ljd_in, + const __global numtyp *restrict sp_lj_in, + const __global int *dev_nbor, + const __global int *dev_packed, + __global acctyp4 *restrict ans, + __global acctyp *restrict engv, + const int eflag, const int vflag, + const int inum, const int nbor_pitch, + const __global numtyp *restrict q_, + const numtyp cut_coulsq, const numtyp qqrd2e, + const numtyp denom_lj, + const numtyp denom_coul, + const numtyp cut_bothsq, + const numtyp cut_ljsq, + const numtyp cut_lj_innersq, + const numtyp cut_coul_innersq, + const int t_per_atom) { + int tid, ii, offset; + atom_info(t_per_atom,ii,tid,offset); + + __local numtyp2 ljd[MAX_BIO_SHARED_TYPES]; + __local numtyp sp_lj[8]; + int n_stride; + local_allocate_store_bio(); + + if (tid<8) + sp_lj[tid]=sp_lj_in[tid]; + if (tid cut_lj_innersq) { + switch1 = (cut_ljsq-rsq); + numtyp switch2 = (numtyp)12.0*rsq*switch1*(rsq-cut_lj_innersq)* + denom_lj; + switch1 *= switch1; + switch1 *= (cut_ljsq+(numtyp)2.0*rsq-(numtyp)3.0*cut_lj_innersq)* + denom_lj; + switch2 *= lj3-lj4; + force_lj = force_lj*switch1+switch2; + } + } else + force_lj = (numtyp)0.0; + + if (rsq < cut_coulsq) { + numtyp rinv = ucl_rsqrt(rsq); + fetch(forcecoul,j,q_tex); + forcecoul *= factor_coul * qqrd2e * qtmp * rinv; + if (rsq > cut_coul_innersq) { + numtyp switch3 = (cut_coulsq-rsq) * (cut_coulsq-rsq) * + (cut_coulsq + (numtyp)2.0*rsq - (numtyp)3.0*cut_coul_innersq) * + denom_coul; + forcecoul *= switch3; + } + } else + forcecoul = (numtyp)0.0; + + force = (force_lj + forcecoul) * r2inv; + + f.x+=delx*force; + f.y+=dely*force; + f.z+=delz*force; + + if (EVFLAG && eflag) { + e_coul += forcecoul; + if (rsq < cut_ljsq) { + numtyp e=lj3-lj4; + if (rsq > cut_lj_innersq) + e *= switch1; + energy+=factor_lj*e; + } + } + if (EVFLAG && vflag) { + virial[0] += delx*delx*force; + virial[1] += dely*dely*force; + virial[2] += delz*delz*force; + virial[3] += delx*dely*force; + virial[4] += delx*delz*force; + virial[5] += dely*delz*force; + } + } + + } // for nbor + } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); +} diff --git a/lib/gpu/lal_charmm.h b/lib/gpu/lal_charmm.h new file mode 100644 index 0000000000..0793d7ca0f --- /dev/null +++ b/lib/gpu/lal_charmm.h @@ -0,0 +1,89 @@ +/*************************************************************************** + charmm.h + ------------------- + W. Michael Brown (ORNL) + + Class for acceleration of the charmm/coul pair style. + + __________________________________________________________________________ + This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) + __________________________________________________________________________ + + begin : + email : brownw@ornl.gov + ***************************************************************************/ + +#ifndef LAL_CHARMM_ +#define LAL_CHARMM_ + +#include "lal_base_charge.h" + +namespace LAMMPS_AL { + +template +class CHARMM : public BaseCharge { + public: + CHARMM(); + ~CHARMM(); + + /// Clear any previous data and set up for a new LAMMPS run + /** \param max_nbors initial number of rows in the neighbor matrix + * \param cell_size cutoff + skin + * \param gpu_split fraction of particles handled by device + * + * Returns: + * - 0 if successfull + * - -1 if fix gpu not found + * - -3 if there is an out of memory error + * - -4 if the GPU library was not compiled for GPU + * - -5 Double precision is not supported on card **/ + int init(const int ntypes, double host_cut_bothsq, + double **host_lj1, double **host_lj2, double **host_lj3, + double **host_lj4, double *host_special_lj, + const int nlocal, const int nall, const int max_nbors, + const int maxspecial, const double cell_size, + const double gpu_split, FILE *screen, double host_cut_ljsq, + const double host_cut_coulsq, double *host_special_coul, + const double qqrd2e, const double cut_lj_innersq, + const double cut_coul_innersq, const double denom_lj, + const double denom_coul, double **epsilon, double **sigma, + const bool mix_arithmetic); + + /// Clear all host and device data + /** \note This is called at the beginning of the init() routine **/ + void clear(); + + /// Returns memory usage on device per atom + int bytes_per_atom(const int max_nbors) const; + + /// Total host memory used by library for pair style + double host_memory_usage() const; + + // --------------------------- TYPE DATA -------------------------- + + /// x = lj1, y = lj2, z = lj3, w = lj4 + UCL_D_Vec lj1; + /// x = epsilon, y = sigma + UCL_D_Vec ljd; + /// Special LJ values [0-3] and Special Coul values [4-7] + UCL_D_Vec sp_lj; + + /// If atom type constants fit in shared memory, use fast kernels + bool shared_types; + + /// Number of atom types + int _lj_types; + + numtyp _qqrd2e, _denom_lj, _denom_coul; + + numtyp _cut_coulsq, _cut_bothsq, _cut_ljsq, _cut_lj_innersq; + numtyp _cut_coul_innersq; + + private: + bool _allocated; + int loop(const int eflag, const int vflag); +}; + +} + +#endif diff --git a/lib/gpu/lal_charmm_ext.cpp b/lib/gpu/lal_charmm_ext.cpp new file mode 100644 index 0000000000..bed2f21933 --- /dev/null +++ b/lib/gpu/lal_charmm_ext.cpp @@ -0,0 +1,137 @@ +/*************************************************************************** + charmm_long_ext.cpp + ------------------- + W. Michael Brown (ORNL) + + Functions for LAMMPS access to charmm/coul/long acceleration routines. + + __________________________________________________________________________ + This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) + __________________________________________________________________________ + + begin : + email : brownw@ornl.gov + ***************************************************************************/ + +#include +#include +#include + +#include "lal_charmm.h" + +using namespace std; +using namespace LAMMPS_AL; + +static CHARMM CRMMF; + +// --------------------------------------------------------------------------- +// Allocate memory on host and device and copy constants to device +// --------------------------------------------------------------------------- +int crm_gpu_init(const int ntypes, double cut_bothsq, double **host_lj1, + double **host_lj2, double **host_lj3, double **host_lj4, + double *special_lj, const int inum, + const int nall, const int max_nbors, const int maxspecial, + const double cell_size, int &gpu_mode, FILE *screen, + double host_cut_ljsq, double host_cut_coulsq, + double *host_special_coul, const double qqrd2e, + const double cut_lj_innersq, const double cut_coul_innersq, + const double denom_lj, const double denom_coul, + double **epsilon, double **sigma, + const bool mix_arithmetic) { + CRMMF.clear(); + gpu_mode=CRMMF.device->gpu_mode(); + double gpu_split=CRMMF.device->particle_split(); + int first_gpu=CRMMF.device->first_device(); + int last_gpu=CRMMF.device->last_device(); + int world_me=CRMMF.device->world_me(); + int gpu_rank=CRMMF.device->gpu_rank(); + int procs_per_gpu=CRMMF.device->procs_per_gpu(); + + CRMMF.device->init_message(screen,"lj/charmm/coul/charmm",first_gpu, + last_gpu); + + bool message=false; + if (CRMMF.device->replica_me()==0 && screen) + message=true; + + if (message) { + fprintf(screen,"Initializing Device and compiling on process 0..."); + fflush(screen); + } + + int init_ok=0; + if (world_me==0) + CRMMF.init(ntypes, cut_bothsq, host_lj1, host_lj2, host_lj3, host_lj4, + special_lj, inum, nall, max_nbors, maxspecial, cell_size, + gpu_split, screen, host_cut_ljsq, host_cut_coulsq, + host_special_coul, qqrd2e, cut_lj_innersq, cut_coul_innersq, + denom_lj, denom_coul, epsilon, sigma, mix_arithmetic); + + CRMMF.device->world_barrier(); + if (message) + fprintf(screen,"Done.\n"); + + for (int i=0; igpu_barrier(); + if (message) + fprintf(screen,"Done.\n"); + } + if (message) + fprintf(screen,"\n"); + + if (init_ok==0) + CRMMF.estimate_gpu_overhead(); + + return init_ok; +} + +void crm_gpu_clear() { + CRMMF.clear(); +} + +int** crm_gpu_compute_n(const int ago, const int inum_full, const int nall, + double **host_x, int *host_type, double *sublo, + double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + int **ilist, int **jnum, const double cpu_time, + bool &success, double *host_q, double *boxlo, + double *prd) { + return CRMMF.compute(ago, inum_full, nall, host_x, host_type, sublo, + subhi, tag, nspecial, special, eflag, vflag, eatom, + vatom, host_start, ilist, jnum, cpu_time, success, + host_q, boxlo, prd); +} + +void crm_gpu_compute(const int ago, const int inum_full, const int nall, + double **host_x, int *host_type, int *ilist, int *numj, + int **firstneigh, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + const double cpu_time, bool &success, double *host_q, + const int nlocal, double *boxlo, double *prd) { + CRMMF.compute(ago,inum_full,nall,host_x,host_type,ilist,numj,firstneigh, + eflag,vflag,eatom,vatom,host_start,cpu_time,success,host_q, + nlocal,boxlo,prd); +} + +double crm_gpu_bytes() { + return CRMMF.host_memory_usage(); +} + + diff --git a/lib/gpu/lal_charmm_long.cpp b/lib/gpu/lal_charmm_long.cpp index a78996a7d5..8008b1fbb3 100644 --- a/lib/gpu/lal_charmm_long.cpp +++ b/lib/gpu/lal_charmm_long.cpp @@ -131,20 +131,9 @@ double CHARMMLongT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void CHARMMLongT::loop(const bool _eflag, const bool _vflag) { +int CHARMMLongT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->_block_bio_size; - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -152,8 +141,8 @@ void CHARMMLongT::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &ljd, &sp_lj, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &ljd, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->atom->q, @@ -171,6 +160,7 @@ void CHARMMLongT::loop(const bool _eflag, const bool _vflag) { &this->_threads_per_atom); } this->time_pair.stop(); + return GX; } template class CHARMMLong; diff --git a/lib/gpu/lal_charmm_long.cu b/lib/gpu/lal_charmm_long.cu index 4e9802f368..77793d0e83 100644 --- a/lib/gpu/lal_charmm_long.cu +++ b/lib/gpu/lal_charmm_long.cu @@ -47,18 +47,21 @@ __kernel void k_charmm_long(const __global numtyp4 *restrict x_, int tid, ii, offset; atom_info(t_per_atom,ii,tid,offset); - acctyp energy=(acctyp)0; - acctyp e_coul=(acctyp)0; + int n_stride; + local_allocate_store_bio(); + acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, e_coul, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + e_coul=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { if (rsq < cut_coulsq) e_coul += prefactor*(_erfc-factor_coul); if (rsq < cut_ljsq) { @@ -132,7 +135,7 @@ __kernel void k_charmm_long(const __global numtyp4 *restrict x_, energy+=factor_lj*e; } } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -143,9 +146,9 @@ __kernel void k_charmm_long(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } __kernel void k_charmm_long_fast(const __global numtyp4 *restrict x_, @@ -168,6 +171,9 @@ __kernel void k_charmm_long_fast(const __global numtyp4 *restrict x_, __local numtyp2 ljd[MAX_BIO_SHARED_TYPES]; __local numtyp sp_lj[8]; + int n_stride; + local_allocate_store_bio(); + if (tid<8) sp_lj[tid]=sp_lj_in[tid]; if (tid0) { + if (EVFLAG && eflag) { if (rsq < cut_coulsq) e_coul += prefactor*(_erfc-factor_coul); if (rsq < cut_ljsq) { @@ -268,7 +274,7 @@ __kernel void k_charmm_long_fast(const __global numtyp4 *restrict x_, energy+=factor_lj*e; } } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -277,10 +283,9 @@ __kernel void k_charmm_long_fast(const __global numtyp4 *restrict x_, virial[5] += dely*delz*force; } } - } // for nbor - store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } diff --git a/lib/gpu/lal_charmm_long.h b/lib/gpu/lal_charmm_long.h index 5d9d9ea50b..69f1a0734a 100644 --- a/lib/gpu/lal_charmm_long.h +++ b/lib/gpu/lal_charmm_long.h @@ -79,7 +79,7 @@ class CHARMMLong : public BaseCharge { private: bool _allocated; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_charmm_long_ext.cpp b/lib/gpu/lal_charmm_long_ext.cpp index 743b510825..13565f5682 100644 --- a/lib/gpu/lal_charmm_long_ext.cpp +++ b/lib/gpu/lal_charmm_long_ext.cpp @@ -60,7 +60,7 @@ int crml_gpu_init(const int ntypes, double cut_bothsq, double **host_lj1, int init_ok=0; if (world_me==0) CRMLMF.init(ntypes, cut_bothsq, host_lj1, host_lj2, host_lj3, host_lj4, - offset, special_lj, inum, nall, 300, maxspecial, cell_size, + offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_special_coul, qqrd2e, g_ewald, cut_lj_innersq, denom_lj, epsilon,sigma,mix_arithmetic); @@ -80,7 +80,7 @@ int crml_gpu_init(const int ntypes, double cut_bothsq, double **host_lj1, } if (gpu_rank==i && world_me!=0) init_ok=CRMLMF.init(ntypes, cut_bothsq, host_lj1, host_lj2, host_lj3, - host_lj4, offset, special_lj, inum, nall, 300, + host_lj4, offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_special_coul, qqrd2e, g_ewald, cut_lj_innersq, denom_lj, epsilon, diff --git a/lib/gpu/lal_colloid.cpp b/lib/gpu/lal_colloid.cpp index c441d50968..fec7a3ad5f 100644 --- a/lib/gpu/lal_colloid.cpp +++ b/lib/gpu/lal_colloid.cpp @@ -140,20 +140,9 @@ double ColloidT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void ColloidT::loop(const bool _eflag, const bool _vflag) { +int ColloidT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -161,8 +150,8 @@ void ColloidT::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj, &colloid1, &colloid2, &form, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, @@ -176,6 +165,7 @@ void ColloidT::loop(const bool _eflag, const bool _vflag) { &ainum, &nbor_pitch, &this->_threads_per_atom); } this->time_pair.stop(); + return GX; } template class Colloid; diff --git a/lib/gpu/lal_colloid.cu b/lib/gpu/lal_colloid.cu index 4983142aa0..8a20f0c400 100644 --- a/lib/gpu/lal_colloid.cu +++ b/lib/gpu/lal_colloid.cu @@ -42,22 +42,25 @@ __kernel void k_colloid(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_pair(); + sp_lj[0]=sp_lj_in[0]; sp_lj[1]=sp_lj_in[1]; sp_lj[2]=sp_lj_in[2]; sp_lj[3]=sp_lj_in[3]; - acctyp energy=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { numtyp e=(numtyp)0.0; if (form[mtype]==0) { e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y); @@ -160,7 +163,7 @@ __kernel void k_colloid(const __global numtyp4 *restrict x_, } energy+=factor_lj*(e-lj3[mtype].z); } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -171,9 +174,9 @@ __kernel void k_colloid(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } __kernel void k_colloid_fast(const __global numtyp4 *restrict x_, @@ -198,6 +201,9 @@ __kernel void k_colloid_fast(const __global numtyp4 *restrict x_, __local numtyp4 colloid2[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local int form[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_pair(); + if (tid<4) sp_lj[tid]=sp_lj_in[tid]; if (tid0) + if (EVFLAG && eflag) lj3[tid]=lj3_in[tid]; } - acctyp energy=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } __syncthreads(); if (ii0) { + if (EVFLAG && eflag) { numtyp e=(numtyp)0.0; if (form[mtype]==0) { e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y); @@ -325,7 +331,7 @@ __kernel void k_colloid_fast(const __global numtyp4 *restrict x_, } energy+=factor_lj*(e-lj3[mtype].z); } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -336,8 +342,8 @@ __kernel void k_colloid_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } diff --git a/lib/gpu/lal_colloid.h b/lib/gpu/lal_colloid.h index 35426007d8..43f14cd354 100644 --- a/lib/gpu/lal_colloid.h +++ b/lib/gpu/lal_colloid.h @@ -81,7 +81,7 @@ class Colloid : public BaseAtomic { private: bool _allocated; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_colloid_ext.cpp b/lib/gpu/lal_colloid_ext.cpp index 961ad75925..dcfd1a6d34 100644 --- a/lib/gpu/lal_colloid_ext.cpp +++ b/lib/gpu/lal_colloid_ext.cpp @@ -60,7 +60,7 @@ int colloid_gpu_init(const int ntypes, double **cutsq, double **host_lj1, init_ok=COLLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4, offset, special_lj, host_a12, host_a1, host_a2, host_d1, host_d2, host_sigma3, - host_sigma6, host_form, inum, nall, 300, + host_sigma6, host_form, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); COLLMF.device->world_barrier(); @@ -80,7 +80,7 @@ int colloid_gpu_init(const int ntypes, double **cutsq, double **host_lj1, init_ok=COLLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4, offset, special_lj, host_a12, host_a1, host_a2, host_d1, host_d2, host_sigma3, host_sigma6, host_form, - inum, nall, 300, maxspecial, + inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); COLLMF.device->gpu_barrier(); diff --git a/lib/gpu/lal_coul.cpp b/lib/gpu/lal_coul.cpp index 3e29215c91..df9eeae667 100644 --- a/lib/gpu/lal_coul.cpp +++ b/lib/gpu/lal_coul.cpp @@ -125,20 +125,9 @@ double CoulT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void CoulT::loop(const bool _eflag, const bool _vflag) { +int CoulT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -146,8 +135,8 @@ void CoulT::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &scale, &sp_cl, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &scale, &sp_cl, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->atom->q, @@ -161,6 +150,7 @@ void CoulT::loop(const bool _eflag, const bool _vflag) { &cutsq, &_qqrd2e, &this->_threads_per_atom); } this->time_pair.stop(); + return GX; } template class Coul; diff --git a/lib/gpu/lal_coul.cu b/lib/gpu/lal_coul.cu index 03fc568c77..c4da81a3a2 100644 --- a/lib/gpu/lal_coul.cu +++ b/lib/gpu/lal_coul.cu @@ -46,22 +46,25 @@ __kernel void k_coul(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_cl[8]; + int n_stride; + local_allocate_store_charge(); + sp_cl[0]=sp_cl_in[0]; sp_cl[1]=sp_cl_in[1]; sp_cl[2]=sp_cl_in[2]; sp_cl[3]=sp_cl_in[3]; - acctyp energy=(acctyp)0; - acctyp e_coul=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, e_coul, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + e_coul=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { e_coul += forcecoul; } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -112,9 +115,9 @@ __kernel void k_coul(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } __kernel void k_coul_fast(const __global numtyp4 *restrict x_, @@ -134,25 +137,28 @@ __kernel void k_coul_fast(const __global numtyp4 *restrict x_, __local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_cl[4]; + int n_stride; + local_allocate_store_charge(); + if (tid<4) sp_cl[tid]=sp_cl_in[tid]; if (tid0) { + if (EVFLAG && eflag) { e_coul += forcecoul; } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -203,8 +209,8 @@ __kernel void k_coul_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } diff --git a/lib/gpu/lal_coul.h b/lib/gpu/lal_coul.h index 38472375fb..7298536dea 100644 --- a/lib/gpu/lal_coul.h +++ b/lib/gpu/lal_coul.h @@ -75,7 +75,7 @@ class Coul : public BaseCharge { private: bool _allocated; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_coul_debye.cpp b/lib/gpu/lal_coul_debye.cpp index 08ceb99300..1107708ca8 100644 --- a/lib/gpu/lal_coul_debye.cpp +++ b/lib/gpu/lal_coul_debye.cpp @@ -126,20 +126,9 @@ double CoulDebyeT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void CoulDebyeT::loop(const bool _eflag, const bool _vflag) { +int CoulDebyeT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -147,8 +136,8 @@ void CoulDebyeT::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &scale, &sp_cl, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &scale, &sp_cl, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->atom->q, &cutsq, @@ -162,6 +151,7 @@ void CoulDebyeT::loop(const bool _eflag, const bool _vflag) { &_qqrd2e, &_kappa, &this->_threads_per_atom); } this->time_pair.stop(); + return GX; } template class CoulDebye; diff --git a/lib/gpu/lal_coul_debye.cu b/lib/gpu/lal_coul_debye.cu index e7f0b97e23..ba922f04a6 100644 --- a/lib/gpu/lal_coul_debye.cu +++ b/lib/gpu/lal_coul_debye.cu @@ -47,22 +47,25 @@ __kernel void k_coul_debye(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_cl[4]; + int n_stride; + local_allocate_store_charge(); + sp_cl[0]=sp_cl_in[0]; sp_cl[1]=sp_cl_in[1]; sp_cl[2]=sp_cl_in[2]; sp_cl[3]=sp_cl_in[3]; - acctyp energy=(acctyp)0; - acctyp e_coul=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, e_coul, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + e_coul=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { e_coul+=qqrd2e*scale[mtype]*qtmp*rinv*screening*factor_coul; } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -116,9 +119,9 @@ __kernel void k_coul_debye(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } __kernel void k_coul_debye_fast(const __global numtyp4 *restrict x_, @@ -140,6 +143,9 @@ __kernel void k_coul_debye_fast(const __global numtyp4 *restrict x_, __local numtyp scale[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_cl[4]; + int n_stride; + local_allocate_store_charge(); + if (tid<4) sp_cl[tid]=sp_cl_in[tid]; if (tid0) { + if (EVFLAG && eflag) { e_coul+=qqrd2e*scale[mtype]*qtmp*rinv*screening*factor_coul; } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -213,8 +219,7 @@ __kernel void k_coul_debye_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } - diff --git a/lib/gpu/lal_coul_debye.h b/lib/gpu/lal_coul_debye.h index 13e4c5b0c6..9054df1995 100644 --- a/lib/gpu/lal_coul_debye.h +++ b/lib/gpu/lal_coul_debye.h @@ -76,7 +76,7 @@ class CoulDebye : public BaseCharge { private: bool _allocated; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_coul_debye_ext.cpp b/lib/gpu/lal_coul_debye_ext.cpp index af54746def..516dca5df8 100644 --- a/lib/gpu/lal_coul_debye_ext.cpp +++ b/lib/gpu/lal_coul_debye_ext.cpp @@ -54,7 +54,7 @@ int cdebye_gpu_init(const int ntypes, double **host_scale, double **cutsq, int init_ok=0; if (world_me==0) - init_ok=CDEMF.init(ntypes, host_scale, cutsq, host_special_coul, inum, nall, 300, + init_ok=CDEMF.init(ntypes, host_scale, cutsq, host_special_coul, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, qqrd2e, kappa); CDEMF.device->world_barrier(); @@ -71,7 +71,7 @@ int cdebye_gpu_init(const int ntypes, double **host_scale, double **cutsq, fflush(screen); } if (gpu_rank==i && world_me!=0) - init_ok=CDEMF.init(ntypes, host_scale, cutsq, host_special_coul, inum, nall, 300, + init_ok=CDEMF.init(ntypes, host_scale, cutsq, host_special_coul, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, qqrd2e, kappa); CDEMF.device->gpu_barrier(); diff --git a/lib/gpu/lal_coul_dsf.cpp b/lib/gpu/lal_coul_dsf.cpp index fe1fbfede7..1a56e84b52 100644 --- a/lib/gpu/lal_coul_dsf.cpp +++ b/lib/gpu/lal_coul_dsf.cpp @@ -110,20 +110,9 @@ double CoulDSFT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void CoulDSFT::loop(const bool _eflag, const bool _vflag) { +int CoulDSFT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -131,8 +120,8 @@ void CoulDSFT::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &sp_lj, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->atom->q, @@ -148,6 +137,7 @@ void CoulDSFT::loop(const bool _eflag, const bool _vflag) { &this->_threads_per_atom); } this->time_pair.stop(); + return GX; } template class CoulDSF; diff --git a/lib/gpu/lal_coul_dsf.cu b/lib/gpu/lal_coul_dsf.cu index 190fb5b7fd..5241cb5097 100644 --- a/lib/gpu/lal_coul_dsf.cu +++ b/lib/gpu/lal_coul_dsf.cu @@ -48,30 +48,33 @@ __kernel void k_coul_dsf(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_charge(); + sp_lj[0]=sp_lj_in[0]; sp_lj[1]=sp_lj_in[1]; sp_lj[2]=sp_lj_in[2]; sp_lj[3]=sp_lj_in[3]; - acctyp energy=(acctyp)0; - acctyp e_coul=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, e_coul, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + e_coul=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { acctyp e_self = -((acctyp)0.5*e_shift + alpha/MY_PIS) * qtmp*qtmp*qqrd2e/(acctyp)t_per_atom; e_coul += (acctyp)2.0*e_self; @@ -111,11 +114,11 @@ __kernel void k_coul_dsf(const __global numtyp4 *restrict x_, f.y+=dely*force; f.z+=delz*force; - if (eflag>0) { + if (EVFLAG && eflag) { numtyp e=prefactor*(erfcc-r*e_shift-rsq*f_shift-factor_coul); e_coul += e; } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -126,9 +129,9 @@ __kernel void k_coul_dsf(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } __kernel void k_coul_dsf_fast(const __global numtyp4 *restrict x_, @@ -147,30 +150,33 @@ __kernel void k_coul_dsf_fast(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_charge(); + if (tid<4) sp_lj[tid]=sp_lj_in[tid]; - acctyp energy=(acctyp)0; - acctyp e_coul=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, e_coul, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + e_coul=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } __syncthreads(); if (ii0) { + if (EVFLAG && eflag) { acctyp e_self = -((acctyp)0.5*e_shift + alpha/MY_PIS) * qtmp*qtmp*qqrd2e/(acctyp)t_per_atom; e_coul += (acctyp)2.0*e_self; @@ -210,11 +216,11 @@ __kernel void k_coul_dsf_fast(const __global numtyp4 *restrict x_, f.y+=dely*force; f.z+=delz*force; - if (eflag>0) { + if (EVFLAG && eflag) { numtyp e=prefactor*(erfcc-r*e_shift-rsq*f_shift-factor_coul); e_coul += e; } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -225,8 +231,7 @@ __kernel void k_coul_dsf_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } - diff --git a/lib/gpu/lal_coul_dsf.h b/lib/gpu/lal_coul_dsf.h index 3d57898f81..a33e98f836 100644 --- a/lib/gpu/lal_coul_dsf.h +++ b/lib/gpu/lal_coul_dsf.h @@ -70,7 +70,7 @@ class CoulDSF : public BaseCharge { private: bool _allocated; numtyp _e_shift, _f_shift, _alpha, _cut_coulsq; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_coul_dsf_ext.cpp b/lib/gpu/lal_coul_dsf_ext.cpp index 2d18f9f94d..e21c70ae4b 100644 --- a/lib/gpu/lal_coul_dsf_ext.cpp +++ b/lib/gpu/lal_coul_dsf_ext.cpp @@ -55,7 +55,7 @@ int cdsf_gpu_init(const int ntypes, const int inum, const int nall, int init_ok=0; if (world_me==0) - init_ok=CDMF.init(ntypes, inum, nall, 300, maxspecial, cell_size, + init_ok=CDMF.init(ntypes, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_coulsq, host_special_coul, qqrd2e, e_shift, f_shift, alpha); @@ -73,7 +73,7 @@ int cdsf_gpu_init(const int ntypes, const int inum, const int nall, fflush(screen); } if (gpu_rank==i && world_me!=0) - init_ok=CDMF.init(ntypes, inum, nall, 300, maxspecial, cell_size, + init_ok=CDMF.init(ntypes, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_coulsq, host_special_coul, qqrd2e, e_shift, f_shift, alpha); diff --git a/lib/gpu/lal_coul_ext.cpp b/lib/gpu/lal_coul_ext.cpp index 9779526d62..370c186123 100644 --- a/lib/gpu/lal_coul_ext.cpp +++ b/lib/gpu/lal_coul_ext.cpp @@ -54,7 +54,7 @@ int coul_gpu_init(const int ntypes, double **host_scale, int init_ok=0; if (world_me==0) - init_ok=COULMF.init(ntypes, host_scale, cutsq, special_coul, inum, nall, 300, + init_ok=COULMF.init(ntypes, host_scale, cutsq, special_coul, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, qqrd2e); COULMF.device->world_barrier(); @@ -71,7 +71,7 @@ int coul_gpu_init(const int ntypes, double **host_scale, fflush(screen); } if (gpu_rank==i && world_me!=0) - init_ok=COULMF.init(ntypes, host_scale, cutsq, special_coul, inum, nall, 300, + init_ok=COULMF.init(ntypes, host_scale, cutsq, special_coul, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, qqrd2e); COULMF.device->gpu_barrier(); diff --git a/lib/gpu/lal_coul_long.cpp b/lib/gpu/lal_coul_long.cpp index 02097a2c61..36c1cd751f 100644 --- a/lib/gpu/lal_coul_long.cpp +++ b/lib/gpu/lal_coul_long.cpp @@ -116,20 +116,9 @@ double CoulLongT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void CoulLongT::loop(const bool _eflag, const bool _vflag) { +int CoulLongT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -137,8 +126,8 @@ void CoulLongT::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &scale, &sp_cl, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &scale, &sp_cl, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, @@ -153,6 +142,7 @@ void CoulLongT::loop(const bool _eflag, const bool _vflag) { &_qqrd2e, &_g_ewald, &this->_threads_per_atom); } this->time_pair.stop(); + return GX; } template class CoulLong; diff --git a/lib/gpu/lal_coul_long.cu b/lib/gpu/lal_coul_long.cu index 7adcdbbabc..f8a33e90a2 100644 --- a/lib/gpu/lal_coul_long.cu +++ b/lib/gpu/lal_coul_long.cu @@ -29,100 +29,6 @@ _texture( q_tex,int2); #define q_tex q_ #endif -#if (ARCH < 300) - -#define store_answers_lq(f, e_coul, virial, ii, inum, tid, \ - t_per_atom, offset, eflag, vflag, ans, engv) \ - if (t_per_atom>1) { \ - __local acctyp red_acc[6][BLOCK_PAIR]; \ - \ - red_acc[0][tid]=f.x; \ - red_acc[1][tid]=f.y; \ - red_acc[2][tid]=f.z; \ - red_acc[3][tid]=e_coul; \ - \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - if (offset < s) { \ - for (int r=0; r<4; r++) \ - red_acc[r][tid] += red_acc[r][tid+s]; \ - } \ - } \ - \ - f.x=red_acc[0][tid]; \ - f.y=red_acc[1][tid]; \ - f.z=red_acc[2][tid]; \ - e_coul=red_acc[3][tid]; \ - \ - if (vflag>0) { \ - for (int r=0; r<6; r++) \ - red_acc[r][tid]=virial[r]; \ - \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - if (offset < s) { \ - for (int r=0; r<6; r++) \ - red_acc[r][tid] += red_acc[r][tid+s]; \ - } \ - } \ - \ - for (int r=0; r<6; r++) \ - virial[r]=red_acc[r][tid]; \ - } \ - } \ - \ - if (offset==0) { \ - __global acctyp *ap1=engv+ii; \ - if (eflag>0) { \ - *ap1=(acctyp)0; \ - ap1+=inum; \ - *ap1=e_coul*(acctyp)0.5; \ - ap1+=inum; \ - } \ - if (vflag>0) { \ - for (int i=0; i<6; i++) { \ - *ap1=virial[i]*(acctyp)0.5; \ - ap1+=inum; \ - } \ - } \ - ans[ii]=f; \ - } - -#else - -#define store_answers_lq(f, e_coul, virial, ii, inum, tid, \ - t_per_atom, offset, eflag, vflag, ans, engv) \ - if (t_per_atom>1) { \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - f.x += shfl_xor(f.x, s, t_per_atom); \ - f.y += shfl_xor(f.y, s, t_per_atom); \ - f.z += shfl_xor(f.z, s, t_per_atom); \ - e_coul += shfl_xor(e_coul, s, t_per_atom); \ - } \ - if (vflag>0) { \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - for (int r=0; r<6; r++) \ - virial[r] += shfl_xor(virial[r], s, t_per_atom); \ - } \ - } \ - } \ - if (offset==0) { \ - __global acctyp *ap1=engv+ii; \ - if (eflag>0) { \ - *ap1=(acctyp)0; \ - ap1+=inum; \ - *ap1=e_coul*(acctyp)0.5; \ - ap1+=inum; \ - } \ - if (vflag>0) { \ - for (int i=0; i<6; i++) { \ - *ap1=virial[i]*(acctyp)0.5; \ - ap1+=inum; \ - } \ - } \ - ans[ii]=f; \ - } - -#endif - __kernel void k_coul_long(const __global numtyp4 *restrict x_, const __global numtyp *restrict scale, const int lj_types, @@ -140,22 +46,25 @@ __kernel void k_coul_long(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_cl[4]; + int n_stride; + local_allocate_store_charge(); + sp_cl[0]=sp_cl_in[0]; sp_cl[1]=sp_cl_in[1]; sp_cl[2]=sp_cl_in[2]; sp_cl[3]=sp_cl_in[3]; - acctyp e_coul=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp e_coul, virial[6]; + if (EVFLAG) { + e_coul=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { e_coul += prefactor*(_erfc-factor_coul); } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -211,9 +120,11 @@ __kernel void k_coul_long(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_lq(f,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + acctyp energy; + if (EVFLAG) energy=(acctyp)0.0; + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } __kernel void k_coul_long_fast(const __global numtyp4 *restrict x_, @@ -233,24 +144,27 @@ __kernel void k_coul_long_fast(const __global numtyp4 *restrict x_, __local numtyp scale[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_cl[4]; + int n_stride; + local_allocate_store_charge(); + if (tid<4) sp_cl[tid]=sp_cl_in[tid]; if (tid0) { + if (EVFLAG && eflag) { e_coul += prefactor*(_erfc-factor_coul); } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -306,8 +220,10 @@ __kernel void k_coul_long_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_lq(f,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + acctyp energy; + if (EVFLAG) energy=(acctyp)0.0; + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } diff --git a/lib/gpu/lal_coul_long.h b/lib/gpu/lal_coul_long.h index 0668e0fd02..a89b8e447c 100644 --- a/lib/gpu/lal_coul_long.h +++ b/lib/gpu/lal_coul_long.h @@ -74,7 +74,7 @@ class CoulLong : public BaseCharge { protected: bool _allocated; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_coul_long_cs.cu b/lib/gpu/lal_coul_long_cs.cu index 85c9d84bdb..dfbc771adc 100644 --- a/lib/gpu/lal_coul_long_cs.cu +++ b/lib/gpu/lal_coul_long_cs.cu @@ -43,100 +43,6 @@ _texture( q_tex,int2); #define EPS_EWALD (acctyp)(1.0e-6) #define EPS_EWALD_SQR (acctyp)(1.0e-12) -#if (ARCH < 300) - -#define store_answers_lq(f, e_coul, virial, ii, inum, tid, \ - t_per_atom, offset, eflag, vflag, ans, engv) \ - if (t_per_atom>1) { \ - __local acctyp red_acc[6][BLOCK_PAIR]; \ - \ - red_acc[0][tid]=f.x; \ - red_acc[1][tid]=f.y; \ - red_acc[2][tid]=f.z; \ - red_acc[3][tid]=e_coul; \ - \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - if (offset < s) { \ - for (int r=0; r<4; r++) \ - red_acc[r][tid] += red_acc[r][tid+s]; \ - } \ - } \ - \ - f.x=red_acc[0][tid]; \ - f.y=red_acc[1][tid]; \ - f.z=red_acc[2][tid]; \ - e_coul=red_acc[3][tid]; \ - \ - if (vflag>0) { \ - for (int r=0; r<6; r++) \ - red_acc[r][tid]=virial[r]; \ - \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - if (offset < s) { \ - for (int r=0; r<6; r++) \ - red_acc[r][tid] += red_acc[r][tid+s]; \ - } \ - } \ - \ - for (int r=0; r<6; r++) \ - virial[r]=red_acc[r][tid]; \ - } \ - } \ - \ - if (offset==0) { \ - __global acctyp *ap1=engv+ii; \ - if (eflag>0) { \ - *ap1=(acctyp)0; \ - ap1+=inum; \ - *ap1=e_coul*(acctyp)0.5; \ - ap1+=inum; \ - } \ - if (vflag>0) { \ - for (int i=0; i<6; i++) { \ - *ap1=virial[i]*(acctyp)0.5; \ - ap1+=inum; \ - } \ - } \ - ans[ii]=f; \ - } - -#else - -#define store_answers_lq(f, e_coul, virial, ii, inum, tid, \ - t_per_atom, offset, eflag, vflag, ans, engv) \ - if (t_per_atom>1) { \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - f.x += shfl_xor(f.x, s, t_per_atom); \ - f.y += shfl_xor(f.y, s, t_per_atom); \ - f.z += shfl_xor(f.z, s, t_per_atom); \ - e_coul += shfl_xor(e_coul, s, t_per_atom); \ - } \ - if (vflag>0) { \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - for (int r=0; r<6; r++) \ - virial[r] += shfl_xor(virial[r], s, t_per_atom); \ - } \ - } \ - } \ - if (offset==0) { \ - __global acctyp *ap1=engv+ii; \ - if (eflag>0) { \ - *ap1=(acctyp)0; \ - ap1+=inum; \ - *ap1=e_coul*(acctyp)0.5; \ - ap1+=inum; \ - } \ - if (vflag>0) { \ - for (int i=0; i<6; i++) { \ - *ap1=virial[i]*(acctyp)0.5; \ - ap1+=inum; \ - } \ - } \ - ans[ii]=f; \ - } - -#endif - __kernel void k_coul_long_cs(const __global numtyp4 *restrict x_, const __global numtyp *restrict scale, const int lj_types, @@ -154,22 +60,25 @@ __kernel void k_coul_long_cs(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_cl[4]; + int n_stride; + local_allocate_store_charge(); + sp_cl[0]=sp_cl_in[0]; sp_cl[1]=sp_cl_in[1]; sp_cl[2]=sp_cl_in[2]; sp_cl[3]=sp_cl_in[3]; - acctyp e_coul=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp e_coul, virial[6]; + if (EVFLAG) { + e_coul=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { numtyp e = prefactor*_erfc; if (factor_coul<(numtyp)1.0) e -= ((numtyp)1.0-factor_coul)*prefactor; e_coul += e; } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -245,9 +154,11 @@ __kernel void k_coul_long_cs(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_lq(f,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + acctyp energy; + if (EVFLAG) energy=(acctyp)0.0; + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } __kernel void k_coul_long_cs_fast(const __global numtyp4 *restrict x_, @@ -267,24 +178,27 @@ __kernel void k_coul_long_cs_fast(const __global numtyp4 *restrict x_, __local numtyp scale[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_cl[4]; + int n_stride; + local_allocate_store_charge(); + if (tid<4) sp_cl[tid]=sp_cl_in[tid]; if (tid0) { + if (EVFLAG && eflag) { numtyp e = prefactor*_erfc; if (factor_coul<(numtyp)1.0) e -= ((numtyp)1.0-factor_coul)*prefactor; e_coul += e; } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -360,8 +274,9 @@ __kernel void k_coul_long_cs_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_lq(f,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + acctyp energy; + if (EVFLAG) energy=(acctyp)0.0; + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } - diff --git a/lib/gpu/lal_coul_long_cs_ext.cpp b/lib/gpu/lal_coul_long_cs_ext.cpp index ae57eb2038..df92619f2f 100644 --- a/lib/gpu/lal_coul_long_cs_ext.cpp +++ b/lib/gpu/lal_coul_long_cs_ext.cpp @@ -54,7 +54,7 @@ int clcs_gpu_init(const int ntypes, double **host_scale, int init_ok=0; if (world_me==0) - init_ok=CLCSMF.init(ntypes, host_scale, inum, nall, 300, maxspecial, + init_ok=CLCSMF.init(ntypes, host_scale, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_coulsq, host_special_coul, qqrd2e, g_ewald); @@ -72,7 +72,7 @@ int clcs_gpu_init(const int ntypes, double **host_scale, fflush(screen); } if (gpu_rank==i && world_me!=0) - init_ok=CLCSMF.init(ntypes, host_scale, inum, nall, 300, maxspecial, + init_ok=CLCSMF.init(ntypes, host_scale, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_coulsq, host_special_coul, qqrd2e, g_ewald); diff --git a/lib/gpu/lal_coul_long_ext.cpp b/lib/gpu/lal_coul_long_ext.cpp index 653b4be4f3..1d9dcfdeca 100644 --- a/lib/gpu/lal_coul_long_ext.cpp +++ b/lib/gpu/lal_coul_long_ext.cpp @@ -54,7 +54,7 @@ int cl_gpu_init(const int ntypes, double **host_scale, int init_ok=0; if (world_me==0) - init_ok=CLMF.init(ntypes, host_scale, inum, nall, 300, maxspecial, + init_ok=CLMF.init(ntypes, host_scale, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_coulsq, host_special_coul, qqrd2e, g_ewald); @@ -72,7 +72,7 @@ int cl_gpu_init(const int ntypes, double **host_scale, fflush(screen); } if (gpu_rank==i && world_me!=0) - init_ok=CLMF.init(ntypes, host_scale, inum, nall, 300, maxspecial, + init_ok=CLMF.init(ntypes, host_scale, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_coulsq, host_special_coul, qqrd2e, g_ewald); diff --git a/lib/gpu/lal_device.cpp b/lib/gpu/lal_device.cpp index 911cdda383..5ba9185e6f 100644 --- a/lib/gpu/lal_device.cpp +++ b/lib/gpu/lal_device.cpp @@ -18,12 +18,18 @@ #include #include #include -#ifdef _OPENMP +#if (LAL_USE_OMP == 1) #include #endif #if defined(USE_OPENCL) #include "device_cl.h" + +#ifdef LAL_OCL_EXTRA_ARGS +#define LAL_DM_STRINGIFY(x) #x +#define LAL_PRE_STRINGIFY(x) LAL_DM_STRINGIFY(x) +#endif + #elif defined(USE_CUDART) const char *device=0; #else @@ -45,40 +51,48 @@ DeviceT::~Device() { } template -int DeviceT::init_device(MPI_Comm world, MPI_Comm replica, const int first_gpu, - const int last_gpu, const int gpu_mode, +int DeviceT::init_device(MPI_Comm world, MPI_Comm replica, const int ngpu, + const int first_gpu_id, const int gpu_mode, const double p_split, const int nthreads, - const int t_per_atom, const double cell_size, - char *ocl_vendor, const int block_pair) { + const int t_per_atom, const double user_cell_size, + char *ocl_args, const int ocl_platform, + char *device_type_flags, const int block_pair) { _nthreads=nthreads; - #ifdef _OPENMP + #if (LAL_USE_OMP == 1) omp_set_num_threads(nthreads); #endif _threads_per_atom=t_per_atom; _threads_per_charge=t_per_atom; + _threads_per_three=t_per_atom; if (_device_init) return 0; _device_init=true; _comm_world=replica; //world; _comm_replica=replica; - _first_device=first_gpu; - _last_device=last_gpu; + int ndevices=ngpu; + _first_device=first_gpu_id; _gpu_mode=gpu_mode; _particle_split=p_split; - _cell_size=cell_size; + _user_cell_size=user_cell_size; _block_pair=block_pair; - // support selecting platform though "package device" keyword. - // "0:generic" will select platform 0 and tune for generic device - // "1:fermi" will select platform 1 and tune for Nvidia Fermi gpu - if (ocl_vendor) { - char *sep = nullptr; - if ((sep = strstr(ocl_vendor,":"))) { - *sep = '\0'; - _platform_id = atoi(ocl_vendor); - ocl_vendor = sep+1; - } - } + + // support selecting OpenCL platform id with "package platform" keyword + if (ocl_platform >= 0) + _platform_id = ocl_platform; + + gpu=new UCL_Device(); + + // ---------------------- OpenCL Compiler Args ------------------------- + std::string extra_args=""; + if (ocl_args) extra_args+=":"+std::string(ocl_args); + #ifdef LAL_OCL_EXTRA_ARGS + extra_args+=":" LAL_PRE_STRINGIFY(LAL_OCL_EXTRA_ARGS); + #endif + for (int i=0; i procs_per_node) + ndevices = procs_per_node; + + // --------------------- OCL Platform Selection ----------------------- + + // Setup OpenCL platform and parameters based on platform + // and device type specifications + std::string ocl_vstring=""; + if (device_type_flags != nullptr) ocl_vstring=device_type_flags; + + // Setup the OpenCL platform + // If multiple platforms and no user platform specified, + // try to match platform from config matching any user specified + // device type. Give preference to platforms with GPUs. + // Priority under these conditions to platform with device with + // highest compute unit count. + int pres; + enum UCL_DEVICE_TYPE type=UCL_GPU; + #ifndef USE_OPENCL + pres=gpu->set_platform(0); + #else + if (_platform_id>=0) + pres=gpu->set_platform(_platform_id); + else { + std::string vendor=""; + if (device_type_flags!=nullptr) { + if (ocl_vstring=="intelgpu") + vendor="intel"; + else if (ocl_vstring=="intelcpu") { + vendor="intel"; + type=UCL_CPU; + } else if (ocl_vstring=="nvidiagpu") + vendor="nvidia"; + else if (ocl_vstring=="amdgpu") + vendor="amd"; + else if (ocl_vstring=="applegpu") + vendor="apple"; + } + pres=gpu->auto_set_platform(type,vendor,ndevices,_first_device); + } + #endif + if (pres != UCL_SUCCESS) + return -12; + + // ------------------------ Device Selection --------------------------- + if (_first_device > -1 && _first_device >= gpu->num_devices()) + return -2; + if (ndevices > gpu->num_devices()) + return -2; + if (_first_device + ndevices > gpu->num_devices()) + return -2; + if (gpu->num_devices()==0) + return -2; + + // Fully specified deviceIDs + if (_first_device > -1 && ndevices > 0) + _last_device = _first_device + ndevices - 1; + + // Find deviceID with most CUs (priority given to the accelerator type) + if (_first_device < 0) { + int best_device = 0; + int best_cus = gpu->cus(0); + bool type_match = (gpu->device_type(0) == type); + for (int i = 1; i < gpu->num_devices(); i++) { + if (type_match==true && gpu->device_type(i)!=type) + continue; + if (type_match == false && gpu->device_type(i) == type) { + type_match = true; + best_cus = gpu->cus(i); + best_device = i; + } + if (gpu->cus(i) > best_cus) { + best_cus = gpu->cus(i); + best_device = i; + } + } + _first_device = _last_device = best_device; + type = gpu->device_type(_first_device); + + if (ndevices > 0) { + // Expand range to meet specified number of devices + while (_last_device - _first_device < ndevices - 1) { + if (_last_device + 1 == gpu->num_devices()) + _first_device--; + else if (_first_device == 0) + _last_device++; + else { + if (gpu->device_type(_last_device+1)==type && + gpu->device_type(_first_device-1)!=type) + _last_device++; + else if (gpu->device_type(_last_device+1)!=type && + gpu->device_type(_first_device-1)==type) + _first_device--; + else if (gpu->cus(_last_device+1) > gpu->cus(_first_device-1)) + _last_device++; + else + _first_device--; + } + } + } + } + + // If ngpus not specified, expand range to include matching devices + if (ndevices == 0) { + for (int i = _first_device; i < gpu->num_devices(); i++) { + if (gpu->device_type(i)==gpu->device_type(_first_device) && + gpu->cus(i)==gpu->cus(_first_device)) + _last_device = i; + else + break; + } + ndevices = _last_device - _first_device + 1; + if (ndevices > procs_per_node) { + ndevices = procs_per_node; + _last_device=_first_device + ndevices - 1; + } + } + + // ------------------------ MPI Device ID Setup ----------------------- + // set the device ID _procs_per_gpu=static_cast(ceil(static_cast(procs_per_node)/ - (last_gpu-first_gpu+1))); - int my_gpu=node_rank/_procs_per_gpu+first_gpu; + ndevices)); + int my_gpu=node_rank/_procs_per_gpu+_first_device; // Time on the device only if 1 proc per gpu _time_device=true; @@ -146,27 +282,51 @@ int DeviceT::init_device(MPI_Comm world, MPI_Comm replica, const int first_gpu, MPI_Comm_split(node_comm,my_gpu,0,&_comm_gpu); MPI_Comm_rank(_comm_gpu,&_gpu_rank); - gpu=new UCL_Device(); - if (my_gpu>=gpu->num_devices()) - return -2; - - #ifndef CUDA_PROXY + #if !defined(CUDA_PROXY) && !defined(CUDA_MPS_SUPPORT) if (_procs_per_gpu>1 && gpu->sharing_supported(my_gpu)==false) return -7; #endif - if (gpu->set_platform_accelerator(_platform_id)!=UCL_SUCCESS) - return -12; + // --------------- Device Configuration and Setup ------------------------- if (gpu->set(my_gpu)!=UCL_SUCCESS) return -6; - gpu->push_command_queue(); - gpu->set_command_queue(1); + #if !defined(USE_OPENCL) && !defined(USE_HIP) + if (gpu->arch()<7.0) { + gpu->push_command_queue(); + gpu->set_command_queue(1); + } + #endif _long_range_precompute=0; - if (set_ocl_params(ocl_vendor)!=0) + // If OpenCL parameters not specified by user, try to auto detect + // best option from the platform config + #ifdef USE_OPENCL + if (device_type_flags==nullptr) { + std::string pname = gpu->platform_name(); + for (int i=0; i='a') + pname[i]=toupper(pname[i]); + if (pname.find("NVIDIA")!=std::string::npos) + ocl_vstring="nvidiagpu"; + else if (pname.find("INTEL")!=std::string::npos) { + if (gpu->device_type()==UCL_GPU) + ocl_vstring="intelgpu"; + else if (gpu->device_type()==UCL_CPU) + ocl_vstring="intelcpu"; + } else if (pname.find("AMD")!=std::string::npos) { + if (gpu->device_type()==UCL_GPU) + ocl_vstring="amdgpu"; + } else if (pname.find("APPLE")!=std::string::npos) { + if (gpu->device_type()==UCL_GPU) + ocl_vstring="applegpu"; + } + } + #endif + + if (set_ocl_params(ocl_vstring, extra_args)!=0) return -11; int flag=0; @@ -175,71 +335,90 @@ int DeviceT::init_device(MPI_Comm world, MPI_Comm replica, const int first_gpu, flag=compile_kernels(); gpu_barrier(); } + + // Setup auto bin size calculation for calls from atom::sort + // - This is repeated in neighbor init with additional info + if (_user_cell_size<0.0) { + #ifndef LAL_USE_OLD_NEIGHBOR + _neighbor_shared.setup_auto_cell_size(true,0,_simd_size); + #else + _neighbor_shared.setup_auto_cell_size(false,0,_simd_size); + #endif + } else + _neighbor_shared.setup_auto_cell_size(false,_user_cell_size,_simd_size); + return flag; } template -int DeviceT::set_ocl_params(char *ocl_vendor) { +int DeviceT::set_ocl_params(std::string s_config, std::string extra_args) { #ifdef USE_OPENCL - std::string s_vendor=OCL_DEFAULT_VENDOR; - if (ocl_vendor!=nullptr) - s_vendor=ocl_vendor; - if (s_vendor=="none") - s_vendor="generic"; - if (s_vendor=="kepler") { - _ocl_vendor_name="NVIDIA Kepler"; - #if defined (__APPLE__) || defined(MACOSX) - _ocl_vendor_string="-DKEPLER_OCL -DNO_OCL_PTX"; - #else - _ocl_vendor_string="-DKEPLER_OCL"; - #endif - } else if (s_vendor=="fermi") { - _ocl_vendor_name="NVIDIA Fermi"; - _ocl_vendor_string="-DFERMI_OCL"; - } else if (s_vendor=="cypress") { - _ocl_vendor_name="AMD Cypress"; - _ocl_vendor_string="-DCYPRESS_OCL"; - } else if (s_vendor=="phi") { - _ocl_vendor_name="Intel Phi"; - _ocl_vendor_string="-DPHI_OCL"; - } else if (s_vendor=="intel") { - _ocl_vendor_name="Intel CPU"; - _ocl_vendor_string="-DINTEL_OCL"; - } else if (s_vendor=="generic") { - _ocl_vendor_name="GENERIC"; - _ocl_vendor_string="-DGENERIC_OCL"; - } else { - _ocl_vendor_name="CUSTOM"; - _ocl_vendor_string="-DUSE_OPENCL"; - int token_count=0; - std::string params[13]; - char *pch = strtok(ocl_vendor,","); + #include "lal_pre_ocl_config.h" + + if (s_config=="" || s_config=="none") + s_config="generic"; + + int config_index=-1; + for (int i=0; ihas_subgroup_support()) + _ocl_compile_string+=" -DUSE_OPENCL_SUBGROUPS"; + #ifdef LAL_USE_OLD_NEIGHBOR + _ocl_compile_string+=" -DLAL_USE_OLD_NEIGHBOR"; + #endif + + _ocl_compile_string += " -DCONFIG_ID="+params[0]+ + " -DSIMD_SIZE="+params[1]+ + " -DMEM_THREADS="+params[2]; + if (gpu->has_shuffle_support()==false) + _ocl_compile_string+=" -DSHUFFLE_AVAIL=0"; + else + _ocl_compile_string+=" -DSHUFFLE_AVAIL="+params[3]; + _ocl_compile_string += " -DFAST_MATH="+params[4]+ + + " -DTHREADS_PER_ATOM="+params[5]+ + " -DTHREADS_PER_CHARGE="+params[6]+ + " -DTHREADS_PER_THREE="+params[7]+ + + " -DBLOCK_PAIR="+params[8]+ + " -DBLOCK_BIO_PAIR="+params[9]+ + " -DBLOCK_ELLIPSE="+params[10]+ + " -DPPPM_BLOCK_1D="+params[11]+ + " -DBLOCK_NBOR_BUILD="+params[12]+ + " -DBLOCK_CELL_2D="+params[13]+ + " -DBLOCK_CELL_ID="+params[14]+ + + " -DMAX_SHARED_TYPES="+params[15]+ + " -DMAX_BIO_SHARED_TYPES="+params[16]+ + " -DPPPM_MAX_SPLINE="+params[17]; + _ocl_compile_string += extra_args; #endif return 0; } @@ -269,8 +448,10 @@ int DeviceT::init(Answer &ans, const bool charge, else if (_gpu_mode==Device::GPU_HYB_NEIGH) gpu_nbor=2; #if !defined(USE_CUDPP) && !defined(USE_HIP_DEVICE_SORT) - if (gpu_nbor==1) - gpu_nbor=2; + if (gpu_nbor==1) gpu_nbor=2; + #endif + #ifndef LAL_USE_OLD_NEIGHBOR + if (gpu_nbor==1) gpu_nbor=2; #endif if (_init_count==0) { @@ -328,14 +509,15 @@ int DeviceT::init(Answer &ans, const int nlocal, template int DeviceT::init_nbor(Neighbor *nbor, const int nlocal, - const int host_nlocal, const int nall, - const int maxspecial, const int gpu_host, - const int max_nbors, const double cell_size, - const bool pre_cut, const int threads_per_atom) { + const int host_nlocal, const int nall, + const int maxspecial, const int gpu_host, + const int max_nbors, const double cutoff, + const bool pre_cut, const int threads_per_atom, + const bool ilist_map) { int ef_nlocal=nlocal; if (_particle_split<1.0 && _particle_split>0.0) ef_nlocal=static_cast(_particle_split*nlocal); - + int gpu_nbor=0; if (_gpu_mode==Device::GPU_NEIGH) gpu_nbor=1; @@ -345,16 +527,27 @@ int DeviceT::init_nbor(Neighbor *nbor, const int nlocal, if (gpu_nbor==1) gpu_nbor=2; #endif + #ifndef LAL_USE_OLD_NEIGHBOR + if (gpu_nbor==1) + gpu_nbor=2; + #endif if (!nbor->init(&_neighbor_shared,ef_nlocal,host_nlocal,max_nbors,maxspecial, *gpu,gpu_nbor,gpu_host,pre_cut,_block_cell_2d, _block_cell_id, _block_nbor_build, threads_per_atom, - _warp_size, _time_device, compile_string())) + _simd_size, _time_device, compile_string(), ilist_map)) return -3; - if (_cell_size<0.0) - nbor->cell_size(cell_size,cell_size); - else - nbor->cell_size(_cell_size,cell_size); + + if (_user_cell_size<0.0) { + #ifndef LAL_USE_OLD_NEIGHBOR + _neighbor_shared.setup_auto_cell_size(true,cutoff,nbor->simd_size()); + #else + _neighbor_shared.setup_auto_cell_size(false,cutoff,nbor->simd_size()); + #endif + } else + _neighbor_shared.setup_auto_cell_size(false,_user_cell_size, + nbor->simd_size()); + nbor->set_cutoff(cutoff); return 0; } @@ -389,13 +582,21 @@ void DeviceT::init_message(FILE *screen, const char *name, fprintf(screen,"-------------------------------------\n"); fprintf(screen,"- Using acceleration for %s:\n",name); fprintf(screen,"- with %d proc(s) per device.\n",_procs_per_gpu); - #ifdef _OPENMP + #if (LAL_USE_OMP == 1) fprintf(screen,"- with %d thread(s) per proc.\n",_nthreads); #endif #ifdef USE_OPENCL - fprintf(screen,"- with OpenCL Parameters for: %s\n", - _ocl_vendor_name.c_str()); + fprintf(screen,"- with OpenCL Parameters for: %s (%d)\n", + _ocl_config_name.c_str(),_config_id); #endif + if (shuffle_avail()) + fprintf(screen,"- Horizontal vector operations: ENABLED\n"); + else + fprintf(screen,"- Horizontal vector operations: DISABLED\n"); + if (gpu->shared_memory(first_gpu)) + fprintf(screen,"- Shared memory system: Yes\n"); + else + fprintf(screen,"- Shared memory system: No\n"); fprintf(screen,"-------------------------------------"); fprintf(screen,"-------------------------------------\n"); @@ -431,7 +632,8 @@ void DeviceT::estimate_gpu_overhead(const int kernel_calls, double &gpu_overhead, double &gpu_driver_overhead) { UCL_H_Vec *host_data_in=nullptr, *host_data_out=nullptr; - UCL_D_Vec *dev_data_in=nullptr, *dev_data_out=nullptr, *kernel_data=nullptr; + UCL_D_Vec *dev_data_in=nullptr, *dev_data_out=nullptr, + *kernel_data=nullptr; UCL_Timer *timers_in=nullptr, *timers_out=nullptr, *timers_kernel=nullptr; UCL_Timer over_timer(*gpu); @@ -472,7 +674,7 @@ void DeviceT::estimate_gpu_overhead(const int kernel_calls, gpu_overhead=0.0; gpu_driver_overhead=0.0; - for (int i=0; i<10; i++) { + for (int z=0; z<11; z++) { gpu->sync(); gpu_barrier(); over_timer.start(); @@ -486,9 +688,11 @@ void DeviceT::estimate_gpu_overhead(const int kernel_calls, timers_in[i].stop(); } + const int numel=1; for (int i=0; i0) { + gpu_overhead+=mpi_time; + gpu_driver_overhead+=mpi_driver_time; + } } gpu_overhead/=10.0; gpu_driver_overhead/=10.0; @@ -567,19 +777,22 @@ void DeviceT::output_times(UCL_Timer &time_pair, Answer &ans, double mpi_max_bytes; MPI_Reduce(&my_max_bytes,&mpi_max_bytes,1,MPI_DOUBLE,MPI_MAX,0,_comm_replica); double max_mb=mpi_max_bytes/(1024.0*1024.0); - double t_time=times[0]+times[1]+times[2]+times[3]+times[4]; + + #ifdef USE_OPENCL + // Workaround for timing issue on Intel OpenCL + if (times[3] > 80e6) times[3]=0.0; + #endif if (replica_me()==0) - if (screen && times[5]>0.0) { + if (screen && times[6]>0.0) { fprintf(screen,"\n\n-------------------------------------"); fprintf(screen,"--------------------------------\n"); fprintf(screen," Device Time Info (average): "); fprintf(screen,"\n-------------------------------------"); fprintf(screen,"--------------------------------\n"); - if (time_device() && t_time>0) { + if (time_device() && times[3]>0) { fprintf(screen,"Data Transfer: %.4f s.\n",times[0]/_replica_size); - fprintf(screen,"Data Cast/Pack: %.4f s.\n",times[4]/_replica_size); fprintf(screen,"Neighbor copy: %.4f s.\n",times[1]/_replica_size); if (nbor.gpu_nbor()>0) fprintf(screen,"Neighbor build: %.4f s.\n",times[2]/_replica_size); @@ -587,13 +800,15 @@ void DeviceT::output_times(UCL_Timer &time_pair, Answer &ans, fprintf(screen,"Neighbor unpack: %.4f s.\n",times[2]/_replica_size); fprintf(screen,"Force calc: %.4f s.\n",times[3]/_replica_size); } - if (nbor.gpu_nbor()==2) - fprintf(screen,"Neighbor (CPU): %.4f s.\n",times[8]/_replica_size); if (times[5]>0) fprintf(screen,"Device Overhead: %.4f s.\n",times[5]/_replica_size); fprintf(screen,"Average split: %.4f.\n",avg_split); fprintf(screen,"Threads / atom: %d.\n",threads_per_atom); + fprintf(screen,"Vector width: %d.\n", simd_size()); fprintf(screen,"Max Mem / Proc: %.2f MB.\n",max_mb); + if (nbor.gpu_nbor()==2) + fprintf(screen,"CPU Neighbor: %.4f s.\n",times[8]/_replica_size); + fprintf(screen,"CPU Cast/Pack: %.4f s.\n",times[4]/_replica_size); fprintf(screen,"CPU Driver_Time: %.4f s.\n",times[6]/_replica_size); fprintf(screen,"CPU Idle_Time: %.4f s.\n",times[7]/_replica_size); @@ -612,24 +827,29 @@ void DeviceT::output_kspace_times(UCL_Timer &time_in, const double max_bytes, const double cpu_time, const double idle_time, FILE *screen) { - double single[8], times[8]; + double single[9], times[9]; single[0]=time_out.total_seconds(); single[1]=time_in.total_seconds()+atom.transfer_time()+atom.cast_time(); single[2]=time_map.total_seconds(); single[3]=time_rho.total_seconds(); single[4]=time_interp.total_seconds(); - single[5]=ans.transfer_time()+ans.cast_time(); + single[5]=ans.transfer_time(); single[6]=cpu_time; single[7]=idle_time; + single[8]=ans.cast_time(); - MPI_Reduce(single,times,8,MPI_DOUBLE,MPI_SUM,0,_comm_replica); + MPI_Reduce(single,times,9,MPI_DOUBLE,MPI_SUM,0,_comm_replica); double my_max_bytes=max_bytes+atom.max_gpu_bytes(); double mpi_max_bytes; MPI_Reduce(&my_max_bytes,&mpi_max_bytes,1,MPI_DOUBLE,MPI_MAX,0,_comm_replica); double max_mb=mpi_max_bytes/(1024.0*1024.0); - double t_time=times[0]+times[1]+times[2]+times[3]+times[4]+times[5]; + #ifdef USE_OPENCL + // Workaround for timing issue on Intel OpenCL + if (times[3] > 80e6) times[3]=0.0; + #endif + if (replica_me()==0) if (screen && times[6]>0.0) { @@ -639,7 +859,7 @@ void DeviceT::output_kspace_times(UCL_Timer &time_in, fprintf(screen,"\n-------------------------------------"); fprintf(screen,"--------------------------------\n"); - if (time_device() && t_time>0) { + if (time_device() && times[3]>0) { fprintf(screen,"Data Out: %.4f s.\n",times[0]/_replica_size); fprintf(screen,"Data In: %.4f s.\n",times[1]/_replica_size); fprintf(screen,"Kernel (map): %.4f s.\n",times[2]/_replica_size); @@ -649,12 +869,13 @@ void DeviceT::output_kspace_times(UCL_Timer &time_in, (times[0]+times[2]+times[3])/_replica_size); fprintf(screen,"Total interp: %.4f s.\n", (times[1]+times[4])/_replica_size); - fprintf(screen,"Force copy/cast: %.4f s.\n",times[5]/_replica_size); + fprintf(screen,"Force copy: %.4f s.\n",times[5]/_replica_size); fprintf(screen,"Total: %.4f s.\n", (times[0]+times[1]+times[2]+times[3]+times[4]+times[5])/ _replica_size); } fprintf(screen,"CPU Poisson: %.4f s.\n",times[6]/_replica_size); + fprintf(screen,"CPU Data Cast: %.4f s.\n",times[8]/_replica_size); fprintf(screen,"CPU Idle Time: %.4f s.\n",times[7]/_replica_size); fprintf(screen,"Max Mem / Proc: %.2f MB.\n",max_mb); @@ -699,14 +920,15 @@ int DeviceT::compile_kernels() { return flag; dev_program=new UCL_Program(*gpu); - int success=dev_program->load_string(device,compile_string().c_str()); + int success=dev_program->load_string(device,compile_string().c_str(), + nullptr,stderr); if (success!=UCL_SUCCESS) return -6; k_zero.set_function(*dev_program,"kernel_zero"); k_info.set_function(*dev_program,"kernel_info"); _compiled=true; - UCL_Vector gpu_lib_data(15,*gpu,UCL_NOT_PINNED); + UCL_Vector gpu_lib_data(19,*gpu,UCL_NOT_PINNED); k_info.set_size(1,1); k_info.run(&gpu_lib_data); gpu_lib_data.update_host(false); @@ -717,39 +939,81 @@ int DeviceT::compile_kernels() { return -4; #endif - _num_mem_threads=gpu_lib_data[1]; - _warp_size=gpu_lib_data[2]; - if (_threads_per_atom<1) - _threads_per_atom=gpu_lib_data[3]; - if (_threads_per_charge<1) - _threads_per_charge=gpu_lib_data[13]; - _pppm_max_spline=gpu_lib_data[4]; - _pppm_block=gpu_lib_data[5]; - if (_block_pair == -1) _block_pair=gpu_lib_data[6]; - _max_shared_types=gpu_lib_data[7]; - _block_cell_2d=gpu_lib_data[8]; - _block_cell_id=gpu_lib_data[9]; - _block_nbor_build=gpu_lib_data[10]; - _block_bio_pair=gpu_lib_data[11]; - _max_bio_shared_types=gpu_lib_data[12]; - _block_ellipse=gpu_lib_data[14]; + _config_id=gpu_lib_data[1]; - if (static_cast(_block_pair)>gpu->group_size()) - _block_pair=gpu->group_size(); - if (static_cast(_block_bio_pair)>gpu->group_size()) - _block_bio_pair=gpu->group_size(); - if (_threads_per_atom>_warp_size) - _threads_per_atom=_warp_size; - if (_warp_size%_threads_per_atom!=0) + if (sizeof(numtyp)==sizeof(float)) + _simd_size=std::max(gpu_lib_data[2],gpu->preferred_fp32_width()); + else + _simd_size=std::max(gpu_lib_data[2],gpu->preferred_fp64_width()); + + _num_mem_threads=gpu_lib_data[3]; + _shuffle_avail=gpu_lib_data[4]; + _fast_math=gpu_lib_data[5]; + + if (_threads_per_atom<1) + _threads_per_atom=gpu_lib_data[6]; + if (_threads_per_charge<1) + _threads_per_charge=gpu_lib_data[7]; + if (_threads_per_three<1) + _threads_per_three=gpu_lib_data[8]; + + if (_block_pair == -1) { + _block_pair=gpu_lib_data[9]; + _block_bio_pair=gpu_lib_data[10]; + _block_ellipse=gpu_lib_data[11]; + } else { + _block_bio_pair=_block_pair; + _block_ellipse=_block_pair; + } + _pppm_block=gpu_lib_data[12]; + _block_nbor_build=gpu_lib_data[13]; + _block_cell_2d=gpu_lib_data[14]; + _block_cell_id=gpu_lib_data[15]; + + _max_shared_types=gpu_lib_data[16]; + _max_bio_shared_types=gpu_lib_data[17]; + _pppm_max_spline=gpu_lib_data[18]; + + if (static_cast(_block_pair)>gpu->group_size_dim(0) || + static_cast(_block_bio_pair)>gpu->group_size_dim(0) || + static_cast(_block_ellipse)>gpu->group_size_dim(0) || + static_cast(_pppm_block)>gpu->group_size_dim(0) || + static_cast(_block_nbor_build)>gpu->group_size_dim(0) || + static_cast(_block_cell_2d)>gpu->group_size_dim(0) || + static_cast(_block_cell_2d)>gpu->group_size_dim(1) || + static_cast(_block_cell_id)>gpu->group_size_dim(0) || + static_cast(_max_shared_types*_max_shared_types* + sizeof(numtyp)*17 > gpu->slm_size()) || + static_cast(_max_bio_shared_types*2*sizeof(numtyp) > + gpu->slm_size())) + return -13; + + if (_block_pair % _simd_size != 0 || _block_bio_pair % _simd_size != 0 || + _block_ellipse % _simd_size != 0 || _pppm_block % _simd_size != 0 || + _block_nbor_build % _simd_size != 0 || + _block_pair < _max_shared_types * _max_shared_types || + _block_bio_pair * 2 < _max_bio_shared_types || + _pppm_block < _pppm_max_spline * _pppm_max_spline) + return -11; + + if (_threads_per_atom>_simd_size) + _threads_per_atom=_simd_size; + if (_simd_size%_threads_per_atom!=0) _threads_per_atom=1; if (_threads_per_atom & (_threads_per_atom - 1)) _threads_per_atom=1; - if (_threads_per_charge>_warp_size) - _threads_per_charge=_warp_size; - if (_warp_size%_threads_per_charge!=0) + if (_threads_per_charge>_simd_size) + _threads_per_charge=_simd_size; + if (_simd_size%_threads_per_charge!=0) _threads_per_charge=1; if (_threads_per_charge & (_threads_per_charge - 1)) _threads_per_charge=1; + if (_threads_per_three>_simd_size) + _threads_per_three=_simd_size; + if (_simd_size%_threads_per_three!=0) + _threads_per_three=1; + if (_threads_per_three & (_threads_per_three - 1)) + _threads_per_three=1; return flag; } @@ -765,14 +1029,16 @@ Device global_device; } using namespace LAMMPS_AL; -int lmp_init_device(MPI_Comm world, MPI_Comm replica, const int first_gpu, - const int last_gpu, const int gpu_mode, +int lmp_init_device(MPI_Comm world, MPI_Comm replica, const int ngpu, + const int first_gpu_id, const int gpu_mode, const double particle_split, const int nthreads, - const int t_per_atom, const double cell_size, - char *opencl_vendor, const int block_pair) { - return global_device.init_device(world,replica,first_gpu,last_gpu,gpu_mode, + const int t_per_atom, const double user_cell_size, + char *opencl_config, const int ocl_platform, + char *device_type_flags, const int block_pair) { + return global_device.init_device(world,replica,ngpu,first_gpu_id,gpu_mode, particle_split,nthreads,t_per_atom, - cell_size,opencl_vendor,block_pair); + user_cell_size,opencl_config,ocl_platform, + device_type_flags,block_pair); } void lmp_clear_device() { @@ -780,8 +1046,16 @@ void lmp_clear_device() { } double lmp_gpu_forces(double **f, double **tor, double *eatom, - double **vatom, double *virial, double &ecoul) { - return global_device.fix_gpu(f,tor,eatom,vatom,virial,ecoul); + double **vatom, double *virial, double &ecoul, + int &error_flag) { + return global_device.fix_gpu(f,tor,eatom,vatom,virial,ecoul,error_flag); +} + +double lmp_gpu_update_bin_size(const double subx, const double suby, + const double subz, const int nlocal, + const double cut) { + return global_device._neighbor_shared.update_cell_size(subx, suby, + subz, nlocal, cut); } bool lmp_gpu_config(const std::string &category, const std::string &setting) diff --git a/lib/gpu/lal_device.cu b/lib/gpu/lal_device.cu index afc7a0b988..61341964b2 100644 --- a/lib/gpu/lal_device.cu +++ b/lib/gpu/lal_device.cu @@ -26,20 +26,30 @@ __kernel void kernel_zero(__global int *restrict mem, } __kernel void kernel_info(__global int *info) { - info[0]=ARCH; - info[1]=MEM_THREADS; - info[2]=WARP_SIZE; - info[3]=THREADS_PER_ATOM; - info[4]=PPPM_MAX_SPLINE; - info[5]=PPPM_BLOCK_1D; - info[6]=BLOCK_PAIR; - info[7]=MAX_SHARED_TYPES; - info[8]=BLOCK_CELL_2D; - info[9]=BLOCK_CELL_ID; - info[10]=BLOCK_NBOR_BUILD; - info[11]=BLOCK_BIO_PAIR; - info[12]=MAX_BIO_SHARED_TYPES; - info[13]=THREADS_PER_CHARGE; - info[14]=BLOCK_ELLIPSE; -} + #ifdef __CUDA_ARCH__ + info[0]=__CUDA_ARCH__; + #else + info[0]=0; + #endif + info[1]=CONFIG_ID; + info[2]=SIMD_SIZE; + info[3]=MEM_THREADS; + info[4]=SHUFFLE_AVAIL; + info[5]=FAST_MATH; + info[6]=THREADS_PER_ATOM; + info[7]=THREADS_PER_CHARGE; + info[8]=THREADS_PER_THREE; + + info[9]=BLOCK_PAIR; + info[10]=BLOCK_BIO_PAIR; + info[11]=BLOCK_ELLIPSE; + info[12]=PPPM_BLOCK_1D; + info[13]=BLOCK_NBOR_BUILD; + info[14]=BLOCK_CELL_2D; + info[15]=BLOCK_CELL_ID; + + info[16]=MAX_SHARED_TYPES; + info[17]=MAX_BIO_SHARED_TYPES; + info[18]=PPPM_MAX_SPLINE; +} diff --git a/lib/gpu/lal_device.h b/lib/gpu/lal_device.h index 21bd039c42..bd5b81558c 100644 --- a/lib/gpu/lal_device.h +++ b/lib/gpu/lal_device.h @@ -39,22 +39,23 @@ class Device { /// Initialize the device for use by this process /** Sets up a per-device MPI communicator for load balancing and initializes - * the device (>=first_gpu and <=last_gpu) that this proc will be using + * the device (ngpu starting at first_gpu_id) that this proc will be using * Returns: * - 0 if successful * - -2 if GPU not found * - -4 if GPU library not compiled for GPU * - -6 if GPU could not be initialized for use * - -7 if accelerator sharing is not currently allowed on system - * - -11 if vendor_string has the wrong number of parameters **/ - int init_device(MPI_Comm world, MPI_Comm replica, const int first_gpu, - const int last_gpu, const int gpu_mode, + * - -11 if config_string has the wrong number of parameters **/ + int init_device(MPI_Comm world, MPI_Comm replica, const int ngpu, + const int first_gpu_id, const int gpu_mode, const double particle_split, const int nthreads, - const int t_per_atom, const double cell_size, - char *vendor_string, const int block_pair); + const int t_per_atom, const double user_cell_size, + char *config_string, const int ocl_platform, + char *device_type_flags, const int block_pair); /// Initialize the device for Atom storage - /** \param charge True if charges need to be stored + /** \param charge True if charges need to be stored * \param rot True if quaternions need to be stored * \param nlocal Total number of local particles to allocate memory for * \param nall Total number of local+ghost particles @@ -94,10 +95,11 @@ class Device { * 1 if gpu_nbor is true, and host needs a half nbor list, * 2 if gpu_nbor is true, and host needs a full nbor list * \param max_nbors Initial number of rows in the neighbor matrix - * \param cell_size cutoff+skin + * \param cutoff cutoff+skin * \param pre_cut True if cutoff test will be performed in separate kernel * than the force kernel * \param threads_per_atom value to be used by the neighbor list only + * \param ilist_map true if ilist mapping data structures used (3-body) * * Returns: * - 0 if successful @@ -108,8 +110,9 @@ class Device { int init_nbor(Neighbor *nbor, const int nlocal, const int host_nlocal, const int nall, const int maxspecial, const int gpu_host, - const int max_nbors, const double cell_size, - const bool pre_cut, const int threads_per_atom); + const int max_nbors, const double cutoff, + const bool pre_cut, const int threads_per_atom, + const bool ilist_map = false); /// Output a message for pair_style acceleration with device stats void init_message(FILE *screen, const char *name, @@ -161,13 +164,16 @@ class Device { /// Add "answers" (force,energies,etc.) into LAMMPS structures inline double fix_gpu(double **f, double **tor, double *eatom, - double **vatom, double *virial, double &ecoul) { + double **vatom, double *virial, double &ecoul, + int &error_flag) { + error_flag=0; atom.data_unavail(); if (ans_queue.empty()==false) { stop_host_timer(); double evdw=0.0; while (ans_queue.empty()==false) { - evdw+=ans_queue.front()->get_answers(f,tor,eatom,vatom,virial,ecoul); + evdw+=ans_queue.front()->get_answers(f,tor,eatom,vatom,virial,ecoul, + error_flag); ans_queue.pop(); } return evdw; @@ -228,45 +234,49 @@ class Device { /// True if device is being timed inline bool time_device() const { return _time_device; } + /// Accelerator device configuration id + inline int config_id() const { return _config_id; } + /// Number of threads executing concurrently on same multiproc + inline int simd_size() const { return _simd_size; } /// Return the number of threads accessing memory simulatenously inline int num_mem_threads() const { return _num_mem_threads; } + /// 1 if horizontal vector operations enabled, 0 otherwise + inline int shuffle_avail() const { return _shuffle_avail; } + /// For OpenCL, 0 if fast-math options disabled, 1 enabled + inline int fast_math() const { return _fast_math; } + /// Return the number of threads per atom for pair styles inline int threads_per_atom() const { return _threads_per_atom; } /// Return the number of threads per atom for pair styles using charge inline int threads_per_charge() const { return _threads_per_charge; } + /// Return the number of threads per atom for 3-body pair styles + inline int threads_per_three() const { return _threads_per_three; } + /// Return the min of the pair block size or the device max block size inline int pair_block_size() const { return _block_pair; } - /// Return the maximum number of atom types that can be used with shared mem - inline int max_shared_types() const { return _max_shared_types; } - /// Return the maximum order for PPPM splines - inline int pppm_max_spline() const { return _pppm_max_spline; } - /// Return the block size for PPPM kernels - inline int pppm_block() const { return _pppm_block; } - /// Return the block size for neighbor binning - inline int block_cell_2d() const { return _block_cell_2d; } - /// Return the block size for atom mapping for neighbor builds - inline int block_cell_id() const { return _block_cell_id; } - /// Return the block size for neighbor build kernel - inline int block_nbor_build() const { return _block_nbor_build; } /// Return the block size for "bio" pair styles inline int block_bio_pair() const { return _block_bio_pair; } /// Return the block size for "ellipse" pair styles inline int block_ellipse() const { return _block_ellipse; } + /// Return the block size for PPPM kernels + inline int pppm_block() const { return _pppm_block; } + /// Return the block size for neighbor build kernel + inline int block_nbor_build() const { return _block_nbor_build; } + /// Return the block size for neighbor binning + inline int block_cell_2d() const { return _block_cell_2d; } + /// Return the block size for atom mapping for neighbor builds + inline int block_cell_id() const { return _block_cell_id; } + + /// Return the maximum number of atom types that can be used with shared mem + inline int max_shared_types() const { return _max_shared_types; } /// Return the maximum number of atom types for shared mem with "bio" styles inline int max_bio_shared_types() const { return _max_bio_shared_types; } + /// Return the maximum order for PPPM splines + inline int pppm_max_spline() const { return _pppm_max_spline; } + /// Architecture gpu code compiled for (returns 0 for OpenCL) inline double ptx_arch() const { return _ptx_arch; } - /// Number of threads executing concurrently on same multiproc - inline int warp_size() const { return _warp_size; } - - // -------------------- SHARED DEVICE ROUTINES -------------------- - // Perform asynchronous zero of integer array - void zero(UCL_D_Vec &mem, const int numel) { - int num_blocks=static_cast(ceil(static_cast(numel)/ - _block_pair)); - k_zero.set_size(num_blocks,_block_pair); - k_zero.run(&mem,&numel); - } + inline void set_simd_size(int simd_sz) { _simd_size = simd_sz; } // -------------------------- DEVICE DATA ------------------------- @@ -304,6 +314,15 @@ class Device { } inline std::string compile_string() { return _ocl_compile_string; } + inline std::string ocl_config_name() { return _ocl_config_name; } + + template + inline std::string toa(const t& in) { + std::ostringstream o; + o.precision(2); + o << in; + return o.str(); + } private: std::queue *> ans_queue; @@ -316,13 +335,13 @@ class Device { double _particle_split; double _cpu_full; double _ptx_arch; - double _cell_size; // -1 if the cutoff is used + double _user_cell_size; // -1 if the cutoff is used - int _num_mem_threads, _warp_size, _threads_per_atom, _threads_per_charge; - int _pppm_max_spline, _pppm_block; - int _block_pair, _block_ellipse, _max_shared_types; - int _block_cell_2d, _block_cell_id, _block_nbor_build; - int _block_bio_pair, _max_bio_shared_types; + int _config_id, _simd_size, _num_mem_threads, _shuffle_avail, _fast_math; + int _threads_per_atom, _threads_per_charge, _threads_per_three; + int _block_pair, _block_bio_pair, _block_ellipse; + int _pppm_block, _block_nbor_build, _block_cell_2d, _block_cell_id; + int _max_shared_types, _max_bio_shared_types, _pppm_max_spline; UCL_Program *dev_program; UCL_Kernel k_zero, k_info; @@ -331,17 +350,8 @@ class Device { int _data_in_estimate, _data_out_estimate; - std::string _ocl_vendor_name, _ocl_vendor_string, _ocl_compile_string; - int set_ocl_params(char *); - - template - inline std::string toa(const t& in) { - std::ostringstream o; - o.precision(2); - o << in; - return o.str(); - } - + std::string _ocl_config_name, _ocl_config_string, _ocl_compile_string; + int set_ocl_params(std::string, std::string); }; } diff --git a/lib/gpu/lal_dipole_lj.cpp b/lib/gpu/lal_dipole_lj.cpp index b0929e2ffb..ffdeb41ca8 100644 --- a/lib/gpu/lal_dipole_lj.cpp +++ b/lib/gpu/lal_dipole_lj.cpp @@ -125,20 +125,9 @@ double DipoleLJT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void DipoleLJT::loop(const bool _eflag, const bool _vflag) { +int DipoleLJT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -146,8 +135,8 @@ void DipoleLJT::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, @@ -165,6 +154,7 @@ void DipoleLJT::loop(const bool _eflag, const bool _vflag) { &_qqrd2e, &this->_threads_per_atom); } this->time_pair.stop(); + return GX; } template class DipoleLJ; diff --git a/lib/gpu/lal_dipole_lj.cu b/lib/gpu/lal_dipole_lj.cu index a3ed0d8d40..cbe68ff692 100644 --- a/lib/gpu/lal_dipole_lj.cu +++ b/lib/gpu/lal_dipole_lj.cu @@ -31,106 +31,178 @@ _texture_2d( mu_tex,int4); #define mu_tex mu_ #endif -#if (ARCH < 300) +#if (SHUFFLE_AVAIL == 0) -#define store_answers_tq(f, tor, energy, ecoul, virial, ii, inum, tid, \ - t_per_atom, offset, eflag, vflag, ans, engv) \ +#define store_answers_tq(f, tor, energy, e_coul, virial, ii, inum, tid, \ + t_per_atom, offset, eflag, vflag, ans, engv) \ if (t_per_atom>1) { \ - __local acctyp red_acc[8][BLOCK_PAIR]; \ - red_acc[0][tid]=f.x; \ - red_acc[1][tid]=f.y; \ - red_acc[2][tid]=f.z; \ - red_acc[3][tid]=tor.x; \ - red_acc[4][tid]=tor.y; \ - red_acc[5][tid]=tor.z; \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - if (offset < s) { \ - for (int r=0; r<6; r++) \ - red_acc[r][tid] += red_acc[r][tid+s]; \ + simd_reduce_add6(t_per_atom, red_acc, offset, tid, f.x, f.y, f.z, \ + tor.x, tor.y, tor.z); \ + if (EVFLAG && (vflag==2 || eflag==2)) { \ + if (eflag) { \ + simdsync(); \ + simd_reduce_add2(t_per_atom, red_acc, offset, tid, energy, e_coul); \ } \ - } \ - f.x=red_acc[0][tid]; \ - f.y=red_acc[1][tid]; \ - f.z=red_acc[2][tid]; \ - tor.x=red_acc[3][tid]; \ - tor.y=red_acc[4][tid]; \ - tor.z=red_acc[5][tid]; \ - if (eflag>0 || vflag>0) { \ - for (int r=0; r<6; r++) \ - red_acc[r][tid]=virial[r]; \ - red_acc[6][tid]=energy; \ - red_acc[7][tid]=ecoul; \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - if (offset < s) { \ - for (int r=0; r<8; r++) \ - red_acc[r][tid] += red_acc[r][tid+s]; \ - } \ + if (vflag) { \ + simdsync(); \ + simd_reduce_arr(6, t_per_atom, red_acc, offset, tid, virial); \ } \ - for (int r=0; r<6; r++) \ - virial[r]=red_acc[r][tid]; \ - energy=red_acc[6][tid]; \ - ecoul=red_acc[7][tid]; \ } \ } \ - if (offset==0) { \ - int ei=ii; \ - if (eflag>0) { \ - engv[ei]=energy*(acctyp)0.5; \ - ei+=inum; \ - engv[ei]=e_coul*(acctyp)0.5; \ - ei+=inum; \ - } \ - if (vflag>0) { \ - for (int i=0; i<6; i++) { \ - engv[ei]=virial[i]*(acctyp)0.5; \ - ei+=inum; \ - } \ - } \ + if (offset==0 && ii1) { \ + simd_reduce_add6(t_per_atom, f.x, f.y, f.z, tor.x, tor.y, tor.z); \ + if (vflag==2 || eflag==2) { \ + if (eflag) \ + simd_reduce_add2(t_per_atom,energy,e_coul); \ + if (vflag) \ + simd_reduce_arr(6, t_per_atom,virial); \ + } \ + } \ + if (offset==0 && ii 1; active_subgs /= vwidth) { \ + if (active_subgs < BLOCK_SIZE_X/simd_size()) __syncthreads(); \ + if (bnum < active_subgs) { \ + if (eflag) { \ + simd_reduce_add2(vwidth, energy, e_coul); \ + if (voffset==0) { \ + red_acc[6][bnum] = energy; \ + red_acc[7][bnum] = e_coul; \ + } \ + } \ + if (vflag) { \ + simd_reduce_arr(6, vwidth, virial); \ + if (voffset==0) \ + for (int r=0; r<6; r++) red_acc[r][bnum]=virial[r]; \ + } \ + } \ + \ + __syncthreads(); \ + if (tid < active_subgs) { \ + if (eflag) { \ + energy = red_acc[6][tid]; \ + e_coul = red_acc[7][tid]; \ + } \ + if (vflag) \ + for (int r = 0; r < 6; r++) virial[r] = red_acc[r][tid]; \ + } else { \ + if (eflag) energy = e_coul = (acctyp)0; \ + if (vflag) for (int r = 0; r < 6; r++) virial[r] = (acctyp)0; \ + } \ + } \ + \ + if (bnum == 0) { \ + int ei=BLOCK_ID_X; \ + const int ev_stride=NUM_BLOCKS_X; \ + if (eflag) { \ + simd_reduce_add2(vwidth, energy, e_coul); \ + if (tid==0) { \ + engv[ei]=energy*(acctyp)0.5; \ + ei+=ev_stride; \ + engv[ei]=e_coul*(acctyp)0.5; \ + ei+=ev_stride; \ + } \ + } \ + if (vflag) { \ + simd_reduce_arr(6, vwidth, virial); \ + if (tid==0) { \ + for (int r=0; r<6; r++) { \ + engv[ei]=virial[r]*(acctyp)0.5; \ + ei+=ev_stride; \ + } \ + } \ + } \ + } \ + } else if (offset==0 && ii1) { \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - f.x += shfl_xor(f.x, s, t_per_atom); \ - f.y += shfl_xor(f.y, s, t_per_atom); \ - f.z += shfl_xor(f.z, s, t_per_atom); \ - tor.x += shfl_xor(tor.x, s, t_per_atom); \ - tor.y += shfl_xor(tor.y, s, t_per_atom); \ - tor.z += shfl_xor(tor.z, s, t_per_atom); \ - energy += shfl_xor(energy, s, t_per_atom); \ - e_coul += shfl_xor(e_coul, s, t_per_atom); \ - } \ - if (vflag>0) { \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - for (int r=0; r<6; r++) \ - virial[r] += shfl_xor(virial[r], s, t_per_atom); \ - } \ - } \ - } \ - if (offset==0) { \ - int ei=ii; \ - if (eflag>0) { \ - engv[ei]=energy*(acctyp)0.5; \ - ei+=inum; \ - engv[ei]=e_coul*(acctyp)0.5; \ - ei+=inum; \ - } \ - if (vflag>0) { \ - for (int i=0; i<6; i++) { \ - engv[ei]=virial[i]*(acctyp)0.5; \ - ei+=inum; \ - } \ - } \ + if (t_per_atom>1) \ + simd_reduce_add6(t_per_atom, f.x, f.y, f.z, tor.x, tor.y, tor.z); \ + if (offset==0 && ii0) { + if (EVFLAG && eflag) { acctyp e = (acctyp)0.0; if (rsq < lj1[mtype].w) { e = qtmp*qj*rinv; @@ -324,7 +396,7 @@ __kernel void k_dipole_lj(const __global numtyp4 *restrict x_, energy+=factor_lj*(e-lj3[mtype].z); } } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*force.x; virial[1] += dely*force.y; virial[2] += delz*force.z; @@ -335,9 +407,9 @@ __kernel void k_dipole_lj(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset, + eflag,vflag,ans,engv); } __kernel void k_dipole_lj_fast(const __global numtyp4 *restrict x_, @@ -361,33 +433,33 @@ __kernel void k_dipole_lj_fast(const __global numtyp4 *restrict x_, __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[8]; + int n_stride; + local_allocate_store_charge(); + if (tid<8) sp_lj[tid]=sp_lj_in[tid]; if (tid0) + if (EVFLAG && eflag) lj3[tid]=lj3_in[tid]; } - acctyp energy=(acctyp)0; - acctyp e_coul=(acctyp)0; - acctyp4 f; + acctyp4 f, tor; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp4 tor; - tor.x=(acctyp)0; - tor.y=(acctyp)0; - tor.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + tor.x=(acctyp)0; tor.y=(acctyp)0; tor.z=(acctyp)0; + acctyp energy, e_coul, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + e_coul=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } __syncthreads(); if (ii0) { + if (EVFLAG && eflag) { acctyp e = (acctyp)0; if (rsq < lj1[mtype].w) { e = qtmp*qj*rinv; @@ -537,7 +609,7 @@ __kernel void k_dipole_lj_fast(const __global numtyp4 *restrict x_, energy+=factor_lj*(e-lj3[mtype].z); } } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*force.x; virial[1] += dely*force.y; virial[2] += delz*force.z; @@ -548,8 +620,7 @@ __kernel void k_dipole_lj_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset, + eflag,vflag,ans,engv); } - diff --git a/lib/gpu/lal_dipole_lj.h b/lib/gpu/lal_dipole_lj.h index bd312324c6..395a7472ba 100644 --- a/lib/gpu/lal_dipole_lj.h +++ b/lib/gpu/lal_dipole_lj.h @@ -77,7 +77,7 @@ class DipoleLJ : public BaseDipole { private: bool _allocated; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_dipole_lj_ext.cpp b/lib/gpu/lal_dipole_lj_ext.cpp index 0a94969c8b..90c9935913 100644 --- a/lib/gpu/lal_dipole_lj_ext.cpp +++ b/lib/gpu/lal_dipole_lj_ext.cpp @@ -57,7 +57,7 @@ int dpl_gpu_init(const int ntypes, double **cutsq, double **host_lj1, int init_ok=0; if (world_me==0) init_ok=DPLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, - host_lj4, offset, special_lj, inum, nall, 300, + host_lj4, offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_special_coul, qqrd2e); @@ -76,7 +76,7 @@ int dpl_gpu_init(const int ntypes, double **cutsq, double **host_lj1, } if (gpu_rank==i && world_me!=0) init_ok=DPLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4, - offset, special_lj, inum, nall, 300, maxspecial, + offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_special_coul, qqrd2e); diff --git a/lib/gpu/lal_dipole_lj_sf.cpp b/lib/gpu/lal_dipole_lj_sf.cpp index dcf95bb126..6b40ffaa11 100644 --- a/lib/gpu/lal_dipole_lj_sf.cpp +++ b/lib/gpu/lal_dipole_lj_sf.cpp @@ -125,20 +125,9 @@ double DipoleLJSFT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void DipoleLJSFT::loop(const bool _eflag, const bool _vflag) { +int DipoleLJSFT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -146,8 +135,8 @@ void DipoleLJSFT::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, @@ -165,6 +154,7 @@ void DipoleLJSFT::loop(const bool _eflag, const bool _vflag) { &_qqrd2e, &this->_threads_per_atom); } this->time_pair.stop(); + return GX; } template class DipoleLJSF; diff --git a/lib/gpu/lal_dipole_lj_sf.cu b/lib/gpu/lal_dipole_lj_sf.cu index 8032ae82ed..717d8959ba 100644 --- a/lib/gpu/lal_dipole_lj_sf.cu +++ b/lib/gpu/lal_dipole_lj_sf.cu @@ -32,106 +32,178 @@ _texture_2d( mu_tex,int4); #define mu_tex mu_ #endif -#if (ARCH < 300) +#if (SHUFFLE_AVAIL == 0) -#define store_answers_tq(f, tor, energy, ecoul, virial, ii, inum, tid, \ - t_per_atom, offset, eflag, vflag, ans, engv) \ +#define store_answers_tq(f, tor, energy, e_coul, virial, ii, inum, tid, \ + t_per_atom, offset, eflag, vflag, ans, engv) \ if (t_per_atom>1) { \ - __local acctyp red_acc[8][BLOCK_PAIR]; \ - red_acc[0][tid]=f.x; \ - red_acc[1][tid]=f.y; \ - red_acc[2][tid]=f.z; \ - red_acc[3][tid]=tor.x; \ - red_acc[4][tid]=tor.y; \ - red_acc[5][tid]=tor.z; \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - if (offset < s) { \ - for (int r=0; r<6; r++) \ - red_acc[r][tid] += red_acc[r][tid+s]; \ + simd_reduce_add6(t_per_atom, red_acc, offset, tid, f.x, f.y, f.z, \ + tor.x, tor.y, tor.z); \ + if (EVFLAG && (vflag==2 || eflag==2)) { \ + if (eflag) { \ + simdsync(); \ + simd_reduce_add2(t_per_atom, red_acc, offset, tid, energy, e_coul); \ } \ - } \ - f.x=red_acc[0][tid]; \ - f.y=red_acc[1][tid]; \ - f.z=red_acc[2][tid]; \ - tor.x=red_acc[3][tid]; \ - tor.y=red_acc[4][tid]; \ - tor.z=red_acc[5][tid]; \ - if (eflag>0 || vflag>0) { \ - for (int r=0; r<6; r++) \ - red_acc[r][tid]=virial[r]; \ - red_acc[6][tid]=energy; \ - red_acc[7][tid]=ecoul; \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - if (offset < s) { \ - for (int r=0; r<8; r++) \ - red_acc[r][tid] += red_acc[r][tid+s]; \ - } \ + if (vflag) { \ + simdsync(); \ + simd_reduce_arr(6, t_per_atom, red_acc, offset, tid, virial); \ } \ - for (int r=0; r<6; r++) \ - virial[r]=red_acc[r][tid]; \ - energy=red_acc[6][tid]; \ - ecoul=red_acc[7][tid]; \ } \ } \ - if (offset==0) { \ - int ei=ii; \ - if (eflag>0) { \ - engv[ei]=energy*(acctyp)0.5; \ - ei+=inum; \ - engv[ei]=e_coul*(acctyp)0.5; \ - ei+=inum; \ - } \ - if (vflag>0) { \ - for (int i=0; i<6; i++) { \ - engv[ei]=virial[i]*(acctyp)0.5; \ - ei+=inum; \ - } \ - } \ + if (offset==0 && ii1) { \ + simd_reduce_add6(t_per_atom, f.x, f.y, f.z, tor.x, tor.y, tor.z); \ + if (vflag==2 || eflag==2) { \ + if (eflag) \ + simd_reduce_add2(t_per_atom,energy,e_coul); \ + if (vflag) \ + simd_reduce_arr(6, t_per_atom,virial); \ + } \ + } \ + if (offset==0 && ii 1; active_subgs /= vwidth) { \ + if (active_subgs < BLOCK_SIZE_X/simd_size()) __syncthreads(); \ + if (bnum < active_subgs) { \ + if (eflag) { \ + simd_reduce_add2(vwidth, energy, e_coul); \ + if (voffset==0) { \ + red_acc[6][bnum] = energy; \ + red_acc[7][bnum] = e_coul; \ + } \ + } \ + if (vflag) { \ + simd_reduce_arr(6, vwidth, virial); \ + if (voffset==0) \ + for (int r=0; r<6; r++) red_acc[r][bnum]=virial[r]; \ + } \ + } \ + \ + __syncthreads(); \ + if (tid < active_subgs) { \ + if (eflag) { \ + energy = red_acc[6][tid]; \ + e_coul = red_acc[7][tid]; \ + } \ + if (vflag) \ + for (int r = 0; r < 6; r++) virial[r] = red_acc[r][tid]; \ + } else { \ + if (eflag) energy = e_coul = (acctyp)0; \ + if (vflag) for (int r = 0; r < 6; r++) virial[r] = (acctyp)0; \ + } \ + } \ + \ + if (bnum == 0) { \ + int ei=BLOCK_ID_X; \ + const int ev_stride=NUM_BLOCKS_X; \ + if (eflag) { \ + simd_reduce_add2(vwidth, energy, e_coul); \ + if (tid==0) { \ + engv[ei]=energy*(acctyp)0.5; \ + ei+=ev_stride; \ + engv[ei]=e_coul*(acctyp)0.5; \ + ei+=ev_stride; \ + } \ + } \ + if (vflag) { \ + simd_reduce_arr(6, vwidth, virial); \ + if (tid==0) { \ + for (int r=0; r<6; r++) { \ + engv[ei]=virial[r]*(acctyp)0.5; \ + ei+=ev_stride; \ + } \ + } \ + } \ + } \ + } else if (offset==0 && ii1) { \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - f.x += shfl_xor(f.x, s, t_per_atom); \ - f.y += shfl_xor(f.y, s, t_per_atom); \ - f.z += shfl_xor(f.z, s, t_per_atom); \ - tor.x += shfl_xor(tor.x, s, t_per_atom); \ - tor.y += shfl_xor(tor.y, s, t_per_atom); \ - tor.z += shfl_xor(tor.z, s, t_per_atom); \ - energy += shfl_xor(energy, s, t_per_atom); \ - e_coul += shfl_xor(e_coul, s, t_per_atom); \ - } \ - if (vflag>0) { \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - for (int r=0; r<6; r++) \ - virial[r] += shfl_xor(virial[r], s, t_per_atom); \ - } \ - } \ - } \ - if (offset==0) { \ - int ei=ii; \ - if (eflag>0) { \ - engv[ei]=energy*(acctyp)0.5; \ - ei+=inum; \ - engv[ei]=e_coul*(acctyp)0.5; \ - ei+=inum; \ - } \ - if (vflag>0) { \ - for (int i=0; i<6; i++) { \ - engv[ei]=virial[i]*(acctyp)0.5; \ - ei+=inum; \ - } \ - } \ + t_per_atom, offset, eflag, vflag, ans, engv) \ + if (t_per_atom>1) \ + simd_reduce_add6(t_per_atom, f.x, f.y, f.z, tor.x, tor.y, tor.z); \ + if (offset==0 && ii0) { + if (EVFLAG && eflag) { acctyp e = (acctyp)0.0; if (rsq < lj1[mtype].w) { numtyp fac = (numtyp)1.0-ucl_sqrt(rsq*rcutcoul2inv); @@ -357,7 +429,7 @@ __kernel void k_dipole_lj_sf(const __global numtyp4 *restrict x_, energy+=factor_lj*e; } } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*force.x; virial[1] += dely*force.y; virial[2] += delz*force.z; @@ -367,9 +439,9 @@ __kernel void k_dipole_lj_sf(const __global numtyp4 *restrict x_, } } } // for nbor - store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset, + eflag,vflag,ans,engv); } __kernel void k_dipole_lj_sf_fast(const __global numtyp4 *restrict x_, @@ -394,33 +466,33 @@ __kernel void k_dipole_lj_sf_fast(const __global numtyp4 *restrict x_, __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[8]; + int n_stride; + local_allocate_store_charge(); + if (tid<8) sp_lj[tid]=sp_lj_in[tid]; if (tid0) + if (EVFLAG && eflag) lj3[tid]=lj3_in[tid]; } - acctyp energy=(acctyp)0; - acctyp e_coul=(acctyp)0; - acctyp4 f; + acctyp4 f, tor; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp4 tor; - tor.x=(acctyp)0; - tor.y=(acctyp)0; - tor.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + tor.x=(acctyp)0; tor.y=(acctyp)0; tor.z=(acctyp)0; + acctyp energy, e_coul, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + e_coul=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } __syncthreads(); if (ii0) { + if (EVFLAG && eflag) { acctyp e = (acctyp)0.0; if (rsq < lj1[mtype].w) { numtyp fac = (numtyp)1.0-ucl_sqrt(rsq*rcutcoul2inv); @@ -600,7 +672,7 @@ __kernel void k_dipole_lj_sf_fast(const __global numtyp4 *restrict x_, energy+=factor_lj*e; } } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*force.x; virial[1] += dely*force.y; virial[2] += delz*force.z; @@ -611,8 +683,8 @@ __kernel void k_dipole_lj_sf_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset, + eflag,vflag,ans,engv); } diff --git a/lib/gpu/lal_dipole_lj_sf.h b/lib/gpu/lal_dipole_lj_sf.h index ae73508065..088d8df03e 100644 --- a/lib/gpu/lal_dipole_lj_sf.h +++ b/lib/gpu/lal_dipole_lj_sf.h @@ -77,7 +77,7 @@ class DipoleLJSF : public BaseDipole { private: bool _allocated; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_dipole_lj_sf_ext.cpp b/lib/gpu/lal_dipole_lj_sf_ext.cpp index 3626e8305e..0879702887 100644 --- a/lib/gpu/lal_dipole_lj_sf_ext.cpp +++ b/lib/gpu/lal_dipole_lj_sf_ext.cpp @@ -57,7 +57,7 @@ int dplsf_gpu_init(const int ntypes, double **cutsq, double **host_lj1, int init_ok=0; if (world_me==0) init_ok=DPLSFMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, - host_lj4, special_lj, inum, nall, 300, + host_lj4, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_special_coul, qqrd2e); @@ -76,7 +76,7 @@ int dplsf_gpu_init(const int ntypes, double **cutsq, double **host_lj1, } if (gpu_rank==i && world_me!=0) init_ok=DPLSFMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4, - special_lj, inum, nall, 300, maxspecial, + special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_special_coul, qqrd2e); diff --git a/lib/gpu/lal_dipole_long_lj.cpp b/lib/gpu/lal_dipole_long_lj.cpp index 9648e9b15e..5531fa0dc9 100644 --- a/lib/gpu/lal_dipole_long_lj.cpp +++ b/lib/gpu/lal_dipole_long_lj.cpp @@ -128,20 +128,9 @@ double DipoleLongLJT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void DipoleLongLJT::loop(const bool _eflag, const bool _vflag) { +int DipoleLongLJT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -149,8 +138,8 @@ void DipoleLongLJT::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, @@ -168,6 +157,7 @@ void DipoleLongLJT::loop(const bool _eflag, const bool _vflag) { &_qqrd2e, &_g_ewald, &this->_threads_per_atom); } this->time_pair.stop(); + return GX; } template class DipoleLongLJ; diff --git a/lib/gpu/lal_dipole_long_lj.cu b/lib/gpu/lal_dipole_long_lj.cu index 3aafba43aa..407b63f93e 100644 --- a/lib/gpu/lal_dipole_long_lj.cu +++ b/lib/gpu/lal_dipole_long_lj.cu @@ -31,106 +31,178 @@ _texture_2d( mu_tex,int4); #define mu_tex mu_ #endif -#if (ARCH < 300) +#if (SHUFFLE_AVAIL == 0) -#define store_answers_tq(f, tor, energy, ecoul, virial, ii, inum, tid, \ - t_per_atom, offset, eflag, vflag, ans, engv) \ +#define store_answers_tq(f, tor, energy, e_coul, virial, ii, inum, tid, \ + t_per_atom, offset, eflag, vflag, ans, engv) \ if (t_per_atom>1) { \ - __local acctyp red_acc[8][BLOCK_PAIR]; \ - red_acc[0][tid]=f.x; \ - red_acc[1][tid]=f.y; \ - red_acc[2][tid]=f.z; \ - red_acc[3][tid]=tor.x; \ - red_acc[4][tid]=tor.y; \ - red_acc[5][tid]=tor.z; \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - if (offset < s) { \ - for (int r=0; r<6; r++) \ - red_acc[r][tid] += red_acc[r][tid+s]; \ + simd_reduce_add6(t_per_atom, red_acc, offset, tid, f.x, f.y, f.z, \ + tor.x, tor.y, tor.z); \ + if (EVFLAG && (vflag==2 || eflag==2)) { \ + if (eflag) { \ + simdsync(); \ + simd_reduce_add2(t_per_atom, red_acc, offset, tid, energy, e_coul); \ } \ - } \ - f.x=red_acc[0][tid]; \ - f.y=red_acc[1][tid]; \ - f.z=red_acc[2][tid]; \ - tor.x=red_acc[3][tid]; \ - tor.y=red_acc[4][tid]; \ - tor.z=red_acc[5][tid]; \ - if (eflag>0 || vflag>0) { \ - for (int r=0; r<6; r++) \ - red_acc[r][tid]=virial[r]; \ - red_acc[6][tid]=energy; \ - red_acc[7][tid]=ecoul; \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - if (offset < s) { \ - for (int r=0; r<8; r++) \ - red_acc[r][tid] += red_acc[r][tid+s]; \ - } \ + if (vflag) { \ + simdsync(); \ + simd_reduce_arr(6, t_per_atom, red_acc, offset, tid, virial); \ } \ - for (int r=0; r<6; r++) \ - virial[r]=red_acc[r][tid]; \ - energy=red_acc[6][tid]; \ - ecoul=red_acc[7][tid]; \ } \ } \ - if (offset==0) { \ - int ei=ii; \ - if (eflag>0) { \ - engv[ei]=energy*(acctyp)0.5; \ - ei+=inum; \ - engv[ei]=e_coul*(acctyp)0.5; \ - ei+=inum; \ - } \ - if (vflag>0) { \ - for (int i=0; i<6; i++) { \ - engv[ei]=virial[i]*(acctyp)0.5; \ - ei+=inum; \ - } \ - } \ + if (offset==0 && ii1) { \ + simd_reduce_add6(t_per_atom, f.x, f.y, f.z, tor.x, tor.y, tor.z); \ + if (vflag==2 || eflag==2) { \ + if (eflag) \ + simd_reduce_add2(t_per_atom,energy,e_coul); \ + if (vflag) \ + simd_reduce_arr(6, t_per_atom,virial); \ + } \ + } \ + if (offset==0 && ii 1; active_subgs /= vwidth) { \ + if (active_subgs < BLOCK_SIZE_X/simd_size()) __syncthreads(); \ + if (bnum < active_subgs) { \ + if (eflag) { \ + simd_reduce_add2(vwidth, energy, e_coul); \ + if (voffset==0) { \ + red_acc[6][bnum] = energy; \ + red_acc[7][bnum] = e_coul; \ + } \ + } \ + if (vflag) { \ + simd_reduce_arr(6, vwidth, virial); \ + if (voffset==0) \ + for (int r=0; r<6; r++) red_acc[r][bnum]=virial[r]; \ + } \ + } \ + \ + __syncthreads(); \ + if (tid < active_subgs) { \ + if (eflag) { \ + energy = red_acc[6][tid]; \ + e_coul = red_acc[7][tid]; \ + } \ + if (vflag) \ + for (int r = 0; r < 6; r++) virial[r] = red_acc[r][tid]; \ + } else { \ + if (eflag) energy = e_coul = (acctyp)0; \ + if (vflag) for (int r = 0; r < 6; r++) virial[r] = (acctyp)0; \ + } \ + } \ + \ + if (bnum == 0) { \ + int ei=BLOCK_ID_X; \ + const int ev_stride=NUM_BLOCKS_X; \ + if (eflag) { \ + simd_reduce_add2(vwidth, energy, e_coul); \ + if (tid==0) { \ + engv[ei]=energy*(acctyp)0.5; \ + ei+=ev_stride; \ + engv[ei]=e_coul*(acctyp)0.5; \ + ei+=ev_stride; \ + } \ + } \ + if (vflag) { \ + simd_reduce_arr(6, vwidth, virial); \ + if (tid==0) { \ + for (int r=0; r<6; r++) { \ + engv[ei]=virial[r]*(acctyp)0.5; \ + ei+=ev_stride; \ + } \ + } \ + } \ + } \ + } else if (offset==0 && ii1) { \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - f.x += shfl_xor(f.x, s, t_per_atom); \ - f.y += shfl_xor(f.y, s, t_per_atom); \ - f.z += shfl_xor(f.z, s, t_per_atom); \ - tor.x += shfl_xor(tor.x, s, t_per_atom); \ - tor.y += shfl_xor(tor.y, s, t_per_atom); \ - tor.z += shfl_xor(tor.z, s, t_per_atom); \ - energy += shfl_xor(energy, s, t_per_atom); \ - e_coul += shfl_xor(e_coul, s, t_per_atom); \ - } \ - if (vflag>0) { \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - for (int r=0; r<6; r++) \ - virial[r] += shfl_xor(virial[r], s, t_per_atom); \ - } \ - } \ - } \ - if (offset==0) { \ - int ei=ii; \ - if (eflag>0) { \ - engv[ei]=energy*(acctyp)0.5; \ - ei+=inum; \ - engv[ei]=e_coul*(acctyp)0.5; \ - ei+=inum; \ - } \ - if (vflag>0) { \ - for (int i=0; i<6; i++) { \ - engv[ei]=virial[i]*(acctyp)0.5; \ - ei+=inum; \ - } \ - } \ + if (t_per_atom>1) \ + simd_reduce_add6(t_per_atom, f.x, f.y, f.z, tor.x, tor.y, tor.z); \ + if (offset==0 && ii0) { + if (EVFLAG && eflag) { acctyp e = (acctyp)0.0; if (rsq < cut_coulsq && factor_coul > (numtyp)0.0) { e = qqrd2e*(b0*g0 + b1*g1 + b2*g2); @@ -368,7 +440,7 @@ __kernel void k_dipole_long_lj(const __global numtyp4 *restrict x_, energy+=factor_lj*(e-lj3[mtype].z); } } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*force.x; virial[1] += dely*force.y; virial[2] += delz*force.z; @@ -379,9 +451,9 @@ __kernel void k_dipole_long_lj(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset, + eflag,vflag,ans,engv); } __kernel void k_dipole_long_lj_fast(const __global numtyp4 *restrict x_, @@ -406,26 +478,27 @@ __kernel void k_dipole_long_lj_fast(const __global numtyp4 *restrict x_, __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[8]; + int n_stride; + local_allocate_store_charge(); + if (tid<8) sp_lj[tid]=sp_lj_in[tid]; if (tid0) + if (EVFLAG && eflag) lj3[tid]=lj3_in[tid]; } - acctyp energy=(acctyp)0; - acctyp e_coul=(acctyp)0; - acctyp4 f; + acctyp4 f, tor; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp4 tor; - tor.x=(acctyp)0; - tor.y=(acctyp)0; - tor.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + tor.x=(acctyp)0; tor.y=(acctyp)0; tor.z=(acctyp)0; + acctyp energy, e_coul, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + e_coul=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } __syncthreads(); @@ -436,7 +509,6 @@ __kernel void k_dipole_long_lj_fast(const __global numtyp4 *restrict x_, if (ii0) { + if (EVFLAG && eflag) { acctyp e = (acctyp)0.0; if (rsq < cut_coulsq && factor_coul > (numtyp)0.0) { e = qqrd2e*(b0*g0 + b1*g1 + b2*g2); @@ -622,7 +694,7 @@ __kernel void k_dipole_long_lj_fast(const __global numtyp4 *restrict x_, energy+=factor_lj*(e-lj3[mtype].z); } } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*force.x; virial[1] += dely*force.y; virial[2] += delz*force.z; @@ -633,8 +705,7 @@ __kernel void k_dipole_long_lj_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset, + eflag,vflag,ans,engv); } - diff --git a/lib/gpu/lal_dipole_long_lj.h b/lib/gpu/lal_dipole_long_lj.h index 77e22a10a7..c8f37efd2b 100644 --- a/lib/gpu/lal_dipole_long_lj.h +++ b/lib/gpu/lal_dipole_long_lj.h @@ -77,7 +77,7 @@ class DipoleLongLJ : public BaseDipole { private: bool _allocated; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_dipole_long_lj_ext.cpp b/lib/gpu/lal_dipole_long_lj_ext.cpp index b2751e8a82..fd61706ba9 100644 --- a/lib/gpu/lal_dipole_long_lj_ext.cpp +++ b/lib/gpu/lal_dipole_long_lj_ext.cpp @@ -58,7 +58,7 @@ int dplj_gpu_init(const int ntypes, double **cutsq, double **host_lj1, int init_ok=0; if (world_me==0) init_ok=DPLJMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, - host_lj4, offset, special_lj, inum, nall, 300, + host_lj4, offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_special_coul, qqrd2e, g_ewald); @@ -77,7 +77,7 @@ int dplj_gpu_init(const int ntypes, double **cutsq, double **host_lj1, } if (gpu_rank==i && world_me!=0) init_ok=DPLJMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4, - offset, special_lj, inum, nall, 300, maxspecial, + offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_special_coul, qqrd2e, g_ewald); diff --git a/lib/gpu/lal_dpd.cpp b/lib/gpu/lal_dpd.cpp index c5cbc7eb53..f890fb53a3 100644 --- a/lib/gpu/lal_dpd.cpp +++ b/lib/gpu/lal_dpd.cpp @@ -52,15 +52,31 @@ int DPDT::init(const int ntypes, const int max_nbors, const int maxspecial, const double cell_size, const double gpu_split, FILE *_screen) { + const int max_shared_types=this->device->max_shared_types(); + + int onetype=0; + #ifdef USE_OPENCL + if (maxspecial==0) + for (int i=1; i0) { + if (onetype>0) + onetype=-1; + else if (onetype==0) + onetype=i*max_shared_types+j; + } + if (onetype<0) onetype=0; + #endif + int success; - success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split,_screen,dpd,"k_dpd"); + success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size, + gpu_split,_screen,dpd,"k_dpd",onetype); if (success!=0) return success; // If atom type constants fit in shared memory use fast kernel int lj_types=ntypes; shared_types=false; - int max_shared_types=this->device->max_shared_types(); if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) { lj_types=max_shared_types; shared_types=true; @@ -117,20 +133,9 @@ double DPDT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void DPDT::loop(const bool _eflag, const bool _vflag) { +int DPDT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -138,8 +143,8 @@ void DPDT::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &coeff, &sp_lj, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &coeff, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->atom->v, &cutsq, @@ -155,6 +160,7 @@ void DPDT::loop(const bool _eflag, const bool _vflag) { &this->_threads_per_atom); } this->time_pair.stop(); + return GX; } template diff --git a/lib/gpu/lal_dpd.cu b/lib/gpu/lal_dpd.cu index a29e04fc7f..2794110a92 100644 --- a/lib/gpu/lal_dpd.cu +++ b/lib/gpu/lal_dpd.cu @@ -179,16 +179,19 @@ __kernel void k_dpd(const __global numtyp4 *restrict x_, int tid, ii, offset; atom_info(t_per_atom,ii,tid,offset); - acctyp energy=(acctyp)0; + int n_stride; + local_allocate_store_pair(); + acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { // unshifted eng of conservative term: // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); // eng shifted to 0.0 at cutoff numtyp e = (numtyp)0.5*coeff[mtype].x*coeff[mtype].w * wd*wd; energy+=factor_dpd*e; } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -267,9 +270,9 @@ __kernel void k_dpd(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } __kernel void k_dpd_fast(const __global numtyp4 *restrict x_, @@ -289,6 +292,7 @@ __kernel void k_dpd_fast(const __global numtyp4 *restrict x_, int tid, ii, offset; atom_info(t_per_atom,ii,tid,offset); + #ifndef ONETYPE __local numtyp4 coeff[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[4]; if (tid<4) @@ -296,25 +300,36 @@ __kernel void k_dpd_fast(const __global numtyp4 *restrict x_, if (tid tag2) { @@ -359,24 +382,37 @@ __kernel void k_dpd_fast(const __global numtyp4 *restrict x_, // drag force = -gamma * wd^2 * (delx dot delv) / r // random force = sigma * wd * rnd * dtinvsqrt; + #ifndef ONETYPE + const numtyp coeffx=coeff[mtype].x; + const numtyp coeffy=coeff[mtype].y; + const numtyp coeffz=coeff[mtype].z; + #endif numtyp force = (numtyp)0.0; - if (!tstat_only) force = coeff[mtype].x*wd; - force -= coeff[mtype].y*wd*wd*dot*rinv; - force += coeff[mtype].z*wd*randnum*dtinvsqrt; + if (!tstat_only) force = coeffx*wd; + force -= coeffy*wd*wd*dot*rinv; + force += coeffz*wd*randnum*dtinvsqrt; + #ifndef ONETYPE force*=factor_dpd*rinv; + #else + force*=rinv; + #endif f.x+=delx*force; f.y+=dely*force; f.z+=delz*force; - if (eflag>0) { + if (EVFLAG && eflag) { // unshifted eng of conservative term: // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); // eng shifted to 0.0 at cutoff - numtyp e = (numtyp)0.5*coeff[mtype].x*coeff[mtype].w * wd*wd; + numtyp e = (numtyp)0.5*coeffx*coeffw * wd*wd; + #ifndef ONETYPE energy+=factor_dpd*e; + #else + energy+=e; + #endif } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -387,8 +423,8 @@ __kernel void k_dpd_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } diff --git a/lib/gpu/lal_dpd.h b/lib/gpu/lal_dpd.h index 3c36c39e05..be93d988a3 100644 --- a/lib/gpu/lal_dpd.h +++ b/lib/gpu/lal_dpd.h @@ -78,7 +78,7 @@ class DPD : public BaseDPD { private: bool _allocated; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_dpd_ext.cpp b/lib/gpu/lal_dpd_ext.cpp index d727a87319..7637ff03c0 100644 --- a/lib/gpu/lal_dpd_ext.cpp +++ b/lib/gpu/lal_dpd_ext.cpp @@ -55,7 +55,7 @@ int dpd_gpu_init(const int ntypes, double **cutsq, double **host_a0, int init_ok=0; if (world_me==0) init_ok=DPDMF.init(ntypes, cutsq, host_a0, host_gamma, host_sigma, - host_cut, special_lj, false, inum, nall, 300, + host_cut, special_lj, false, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); DPDMF.device->world_barrier(); @@ -73,7 +73,7 @@ int dpd_gpu_init(const int ntypes, double **cutsq, double **host_a0, } if (gpu_rank==i && world_me!=0) init_ok=DPDMF.init(ntypes, cutsq, host_a0, host_gamma, host_sigma, - host_cut, special_lj, false, inum, nall, 300, + host_cut, special_lj, false, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); DPDMF.device->gpu_barrier(); diff --git a/lib/gpu/lal_eam.cpp b/lib/gpu/lal_eam.cpp index 03479cd16a..cdafe72898 100644 --- a/lib/gpu/lal_eam.cpp +++ b/lib/gpu/lal_eam.cpp @@ -52,9 +52,23 @@ int EAMT::init(const int ntypes, double host_cutforcesq, int **host_type2rhor, const int maxspecial, const double cell_size, const double gpu_split, FILE *_screen) { + int max_shared_types=this->device->max_shared_types(); + + int onetype=0; + #ifdef USE_OPENCL + for (int i=1; i=0 && host_type2frho[i]<=nfrho-1) { + if (onetype>0) + onetype=-1; + else if (onetype==0) + onetype=i*max_shared_types+i; + } + if (onetype<0) onetype=0; + #endif + int success; success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size, - gpu_split,_screen,eam,"k_eam"); + gpu_split,_screen,eam,"k_eam",onetype); if (success!=0) return success; @@ -72,6 +86,13 @@ int EAMT::init(const int ntypes, double host_cutforcesq, int **host_type2rhor, k_energy_fast.set_function(*(this->pair_program),"k_energy_fast"); fp_tex.get_texture(*(this->pair_program),"fp_tex"); fp_tex.bind_float(_fp,1); + + #if defined(LAL_OCL_EV_JIT) + k_energy_fast_noev.set_function(*(this->pair_program_noev),"k_energy_fast"); + #else + k_energy_sel = &k_energy_fast; + #endif + _compiled_energy = true; // Initialize timers for selected GPU @@ -88,7 +109,6 @@ int EAMT::init(const int ntypes, double host_cutforcesq, int **host_type2rhor, int lj_types=ntypes; shared_types=false; - int max_shared_types=this->device->max_shared_types(); if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) { lj_types=max_shared_types; shared_types=true; @@ -260,6 +280,9 @@ void EAMT::clear() { if (_compiled_energy) { k_energy_fast.clear(); k_energy.clear(); + #if defined(LAL_OCL_EV_JIT) + k_energy_fast_noev.clear(); + #endif _compiled_energy=false; } @@ -278,11 +301,18 @@ template void EAMT::compute(const int f_ago, const int inum_full, const int nlocal, const int nall, double **host_x, int *host_type, int *ilist, int *numj, int **firstneigh, - const bool eflag, const bool vflag, + const bool eflag_in, const bool vflag_in, const bool eatom, const bool vatom, int &host_start, const double cpu_time, bool &success, void **fp_ptr) { this->acc_timers(); + int eflag, vflag; + if (eflag_in) eflag=2; + else eflag=0; + if (vflag_in) vflag=2; + else vflag=0; + + this->set_kernel(eflag,vflag); if (this->device->time_device()) { // Put time from the second part to the total time_pair @@ -346,12 +376,20 @@ void EAMT::compute(const int f_ago, const int inum_full, const int nlocal, template int** EAMT::compute(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, double *sublo, - double *subhi, tagint *tag, int **nspecial, tagint **special, - const bool eflag, const bool vflag, const bool eatom, + double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag_in, + const bool vflag_in, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success, int &inum, void **fp_ptr) { this->acc_timers(); + int eflag, vflag; + if (eflag_in) eflag=2; + else eflag=0; + if (vflag_in) vflag=2; + else vflag=0; + + this->set_kernel(eflag,vflag); if (this->device->time_device()) { // Put time from the second part to the total time_pair @@ -430,9 +468,9 @@ void EAMT::compute2(int *ilist, const bool eflag, const bool vflag, loop2(eflag,vflag); if (ilist == nullptr) - this->ans->copy_answers(eflag,vflag,eatom,vatom); + this->ans->copy_answers(eflag,vflag,eatom,vatom, this->ans->inum()); else - this->ans->copy_answers(eflag,vflag,eatom,vatom, ilist); + this->ans->copy_answers(eflag,vflag,eatom,vatom, ilist, this->ans->inum()); this->device->add_ans_object(this->ans); this->hd_balancer.stop_timer(); @@ -442,20 +480,9 @@ void EAMT::compute2(int *ilist, const bool eflag, const bool vflag, // Calculate per-atom energies and forces // --------------------------------------------------------------------------- template -void EAMT::loop(const bool _eflag, const bool _vflag) { +int EAMT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -464,13 +491,18 @@ void EAMT::loop(const bool _eflag, const bool _vflag) { this->time_pair.start(); if (shared_types) { - this->k_energy_fast.set_size(GX,BX); - this->k_energy_fast.run(&this->atom->x, &type2rhor_z2r, &type2frho, - &rhor_spline2, &frho_spline1,&frho_spline2, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &_fp, &this->ans->engv, &eflag, &ainum, - &nbor_pitch, &_ntypes, &_cutforcesq, &_rdr, &_rdrho, - &_rhomax, &_nrho, &_nr, &this->_threads_per_atom); + #if defined(LAL_OCL_EV_JIT) + if (eflag || vflag) k_energy_sel = &k_energy_fast; + else k_energy_sel = &k_energy_fast_noev; + #endif + + k_energy_sel->set_size(GX,BX); + k_energy_sel->run(&this->atom->x, &type2rhor_z2r, &type2frho, + &rhor_spline2, &frho_spline1,&frho_spline2, + &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &_fp, &this->ans->engv, &eflag, &ainum, + &nbor_pitch, &_ntypes, &_cutforcesq, &_rdr, &_rdrho, + &_rhomax, &_nrho, &_nr, &this->_threads_per_atom); } else { this->k_energy.set_size(GX,BX); this->k_energy.run(&this->atom->x, &type2rhor_z2r, &type2frho, @@ -482,6 +514,7 @@ void EAMT::loop(const bool _eflag, const bool _vflag) { } this->time_pair.stop(); + return ainum; } // --------------------------------------------------------------------------- @@ -510,8 +543,8 @@ void EAMT::loop2(const bool _eflag, const bool _vflag) { this->time_pair2.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &_fp, &type2rhor_z2r, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &_fp, &type2rhor_z2r, &rhor_spline1, &z2r_spline1, &z2r_spline2, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, diff --git a/lib/gpu/lal_eam.cu b/lib/gpu/lal_eam.cu index b22ce7b575..3955f3cc8a 100644 --- a/lib/gpu/lal_eam.cu +++ b/lib/gpu/lal_eam.cu @@ -36,6 +36,16 @@ _texture( z2r_sp1_tex,int4); _texture( z2r_sp2_tex,int4); #endif +#if (__CUDACC_VER_MAJOR__ >= 11) +#define fp_tex fp_ +#define rhor_sp1_tex rhor_spline1 +#define rhor_sp2_tex rhor_spline2 +#define frho_sp1_tex frho_spline1 +#define frho_sp2_tex frho_spline2 +#define z2r_sp1_tex z2r_spline1 +#define z2r_sp2_tex z2r_spline2 +#endif + #else #define pos_tex x_ @@ -52,30 +62,33 @@ _texture( z2r_sp2_tex,int4); #define MIN(A,B) ((A) < (B) ? (A) : (B)) #define MAX(A,B) ((A) > (B) ? (A) : (B)) -#if (ARCH < 300) +#if (SHUFFLE_AVAIL == 0) + +#define local_allocate_store_energy_fp() \ + __local acctyp red_acc[BLOCK_PAIR]; #define store_energy_fp(rho,energy,ii,inum,tid,t_per_atom,offset, \ - eflag,vflag,engv,rdrho,nrho,i,rhomax) \ + eflag,vflag,engv,rdrho,nrho,i,rhomax,tfrho) \ if (t_per_atom>1) { \ - __local acctyp red_acc[BLOCK_PAIR]; \ red_acc[tid]=rho; \ for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ + simdsync(); \ if (offset < s) \ red_acc[tid] += red_acc[tid+s]; \ } \ rho=red_acc[tid]; \ } \ - if (offset==0) { \ + if (offset==0 && ii0) { \ + if (EVFLAG && eflag) { \ fetch4(coeff,index,frho_sp2_tex); \ energy = ((coeff.x*p + coeff.y)*p + coeff.z)*p + coeff.w; \ if (rho > rhomax) energy += fp*(rho-rhomax); \ @@ -83,15 +96,18 @@ _texture( z2r_sp2_tex,int4); } \ } +#define local_allocate_store_answers_eam() \ + __local acctyp red_acc[6][BLOCK_PAIR]; + #define store_answers_eam(f, energy, virial, ii, inum, tid, t_per_atom, \ offset, elag, vflag, ans, engv) \ if (t_per_atom>1) { \ - __local acctyp red_acc[6][BLOCK_PAIR]; \ red_acc[0][tid]=f.x; \ red_acc[1][tid]=f.y; \ red_acc[2][tid]=f.z; \ red_acc[3][tid]=energy; \ for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ + simdsync(); \ if (offset < s) { \ for (int r=0; r<4; r++) \ red_acc[r][tid] += red_acc[r][tid+s]; \ @@ -101,10 +117,12 @@ _texture( z2r_sp2_tex,int4); f.y=red_acc[1][tid]; \ f.z=red_acc[2][tid]; \ energy=red_acc[3][tid]; \ - if (vflag>0) { \ + if (EVFLAG && vflag) { \ + simdsync(); \ for (int r=0; r<6; r++) \ red_acc[r][tid]=virial[r]; \ for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ + simdsync(); \ if (offset < s) { \ for (int r=0; r<6; r++) \ red_acc[r][tid] += red_acc[r][tid+s]; \ @@ -114,13 +132,13 @@ _texture( z2r_sp2_tex,int4); virial[r]=red_acc[r][tid]; \ } \ } \ - if (offset==0) { \ + if (offset==0 && ii0) { \ + if (EVFLAG && eflag) { \ engv[ei]+=energy*(acctyp)0.5; \ ei+=inum; \ } \ - if (vflag>0) { \ + if (EVFLAG && vflag) { \ for (int i=0; i<6; i++) { \ engv[ei]=virial[i]*(acctyp)0.5; \ ei+=inum; \ @@ -131,53 +149,57 @@ _texture( z2r_sp2_tex,int4); #else +#define local_allocate_store_energy_fp() + #define store_energy_fp(rho,energy,ii,inum,tid,t_per_atom,offset, \ - eflag,vflag,engv,rdrho,nrho,i,rhomax) \ + eflag,vflag,engv,rdrho,nrho,i,rhomax,tfrho) \ if (t_per_atom>1) { \ for (unsigned int s=t_per_atom/2; s>0; s>>=1) \ - rho += shfl_xor(rho, s, t_per_atom); \ + rho += shfl_down(rho, s, t_per_atom); \ } \ - if (offset==0) { \ + if (offset==0 && ii0) { \ + if (EVFLAG && eflag) { \ fetch4(coeff,index,frho_sp2_tex); \ energy = ((coeff.x*p + coeff.y)*p + coeff.z)*p + coeff.w; \ if (rho > rhomax) energy += fp*(rho-rhomax); \ - engv[ii]=energy; \ + engv[ii]=energy; \ } \ } +#define local_allocate_store_answers_eam() + #define store_answers_eam(f, energy, virial, ii, inum, tid, t_per_atom, \ offset, eflag, vflag, ans, engv) \ if (t_per_atom>1) { \ for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - f.x += shfl_xor(f.x, s, t_per_atom); \ - f.y += shfl_xor(f.y, s, t_per_atom); \ - f.z += shfl_xor(f.z, s, t_per_atom); \ - energy += shfl_xor(energy, s, t_per_atom); \ + f.x += shfl_down(f.x, s, t_per_atom); \ + f.y += shfl_down(f.y, s, t_per_atom); \ + f.z += shfl_down(f.z, s, t_per_atom); \ + if (EVFLAG) energy += shfl_down(energy, s, t_per_atom); \ } \ - if (vflag>0) { \ + if (EVFLAG && vflag) { \ for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - for (int r=0; r<6; r++) \ - virial[r] += shfl_xor(virial[r], s, t_per_atom); \ + for (int r=0; r<6; r++) \ + virial[r] += shfl_down(virial[r], s, t_per_atom); \ } \ } \ } \ - if (offset==0) { \ + if (offset==0 && ii0) { \ + if (EVFLAG && eflag) { \ engv[ei]+=energy*(acctyp)0.5; \ ei+=inum; \ } \ - if (vflag>0) { \ + if (EVFLAG && vflag) { \ for (int i=0; i<6; i++) { \ engv[ei]=virial[i]*(acctyp)0.5; \ ei+=inum; \ @@ -203,21 +225,23 @@ __kernel void k_energy(const __global numtyp4 *restrict x_, const numtyp rdr, const numtyp rdrho, const numtyp rhomax, const int nrho, const int nr, const int t_per_atom) { - int tid, ii, offset; + int tid, ii, offset, i, itype; atom_info(t_per_atom,ii,tid,offset); + int n_stride; + local_allocate_store_energy_fp(); + acctyp rho = (acctyp)0; - acctyp energy = (acctyp)0; + acctyp energy; + if (EVFLAG && eflag) energy=(acctyp)0; if (ii0) { + if (EVFLAG && eflag) { energy += phi; } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -431,10 +469,9 @@ __kernel void k_eam(const __global numtyp4 *restrict x_, } } } // for nbor - store_answers_eam(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii - + store_answers_eam(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } __kernel void k_eam_fast(const __global numtyp4 *x_, @@ -453,40 +490,51 @@ __kernel void k_eam_fast(const __global numtyp4 *x_, int tid, ii, offset; atom_info(t_per_atom,ii,tid,offset); + #ifndef ONETYPE __local int2 type2rhor_z2r[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; - if (tid0) { + if (EVFLAG && eflag) { energy += phi; } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -547,8 +610,8 @@ __kernel void k_eam_fast(const __global numtyp4 *x_, } } } // for nbor - store_answers_eam(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers_eam(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } diff --git a/lib/gpu/lal_eam.h b/lib/gpu/lal_eam.h index fa05075883..3cbaeac0b8 100644 --- a/lib/gpu/lal_eam.h +++ b/lib/gpu/lal_eam.h @@ -90,7 +90,7 @@ class EAM : public BaseAtomic { const bool eatom, const bool vatom); // ------------------------- DEVICE KERNELS ------------------------- - UCL_Kernel k_energy, k_energy_fast; + UCL_Kernel k_energy, k_energy_fast, k_energy_fast_noev, *k_energy_sel; // --------------------------- TEXTURES ----------------------------- UCL_Texture fp_tex; @@ -133,8 +133,8 @@ class EAM : public BaseAtomic { protected: bool _allocated; int _nlocal; - void loop(const bool _eflag, const bool _vflag); - void loop2(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); + void loop2(const bool eflag, const bool vflag); }; } diff --git a/lib/gpu/lal_eam_alloy_ext.cpp b/lib/gpu/lal_eam_alloy_ext.cpp index e5f1010e76..f7c4986e68 100644 --- a/lib/gpu/lal_eam_alloy_ext.cpp +++ b/lib/gpu/lal_eam_alloy_ext.cpp @@ -67,7 +67,7 @@ int eam_alloy_gpu_init(const int ntypes, double host_cutforcesq, init_ok=EAMALMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r, host_type2frho, host_rhor_spline, host_z2r_spline, host_frho_spline, rdr, rdrho, rhomax, nrhor, nrho, nz2r, - nfrho, nr, nlocal, nall, 300, maxspecial, cell_size, + nfrho, nr, nlocal, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); EAMALMF.device->world_barrier(); @@ -87,7 +87,7 @@ int eam_alloy_gpu_init(const int ntypes, double host_cutforcesq, init_ok=EAMALMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r, host_type2frho, host_rhor_spline, host_z2r_spline, host_frho_spline, rdr, rdrho, rhomax, nrhor, nrho, - nz2r, nfrho, nr, nlocal, nall, 300, maxspecial, + nz2r, nfrho, nr, nlocal, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); EAMALMF.device->gpu_barrier(); diff --git a/lib/gpu/lal_eam_ext.cpp b/lib/gpu/lal_eam_ext.cpp index 78f2e3c1f8..3010e0ea7f 100644 --- a/lib/gpu/lal_eam_ext.cpp +++ b/lib/gpu/lal_eam_ext.cpp @@ -67,7 +67,7 @@ int eam_gpu_init(const int ntypes, double host_cutforcesq, init_ok=EAMMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r, host_type2frho, host_rhor_spline, host_z2r_spline, host_frho_spline, rdr, rdrho, rhomax, nrhor, nrho, nz2r, - nfrho, nr, nlocal, nall, 300, maxspecial, cell_size, + nfrho, nr, nlocal, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); EAMMF.device->world_barrier(); @@ -87,7 +87,7 @@ int eam_gpu_init(const int ntypes, double host_cutforcesq, init_ok=EAMMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r, host_type2frho, host_rhor_spline, host_z2r_spline, host_frho_spline, rdr, rdrho, rhomax, nrhor, nrho, - nz2r, nfrho, nr, nlocal, nall, 300, maxspecial, + nz2r, nfrho, nr, nlocal, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); EAMMF.device->gpu_barrier(); @@ -98,7 +98,7 @@ int eam_gpu_init(const int ntypes, double host_cutforcesq, fprintf(screen,"\n"); if (init_ok==0) - EAMMF.estimate_gpu_overhead(); + EAMMF.estimate_gpu_overhead(1); return init_ok; } diff --git a/lib/gpu/lal_eam_fs_ext.cpp b/lib/gpu/lal_eam_fs_ext.cpp index 37208e54f8..205b601562 100644 --- a/lib/gpu/lal_eam_fs_ext.cpp +++ b/lib/gpu/lal_eam_fs_ext.cpp @@ -67,7 +67,7 @@ int eam_fs_gpu_init(const int ntypes, double host_cutforcesq, init_ok=EAMFSMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r, host_type2frho, host_rhor_spline, host_z2r_spline, host_frho_spline, rdr, rdrho, rhomax, nrhor, nrho, nz2r, - nfrho, nr, nlocal, nall, 300, maxspecial, cell_size, + nfrho, nr, nlocal, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); EAMFSMF.device->world_barrier(); @@ -87,7 +87,7 @@ int eam_fs_gpu_init(const int ntypes, double host_cutforcesq, init_ok=EAMFSMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r, host_type2frho, host_rhor_spline, host_z2r_spline, host_frho_spline, rdr, rdrho, rhomax, nrhor, nrho, - nz2r, nfrho, nr, nlocal, nall, 300, maxspecial, + nz2r, nfrho, nr, nlocal, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); EAMFSMF.device->gpu_barrier(); diff --git a/lib/gpu/lal_ellipsoid_extra.h b/lib/gpu/lal_ellipsoid_extra.h index e6122c7404..1c549ab6a6 100644 --- a/lib/gpu/lal_ellipsoid_extra.h +++ b/lib/gpu/lal_ellipsoid_extra.h @@ -32,22 +32,21 @@ _texture_2d( quat_tex,int4); #define quat_tex qif #endif -#define nbor_info_e(nbor_mem, nbor_stride, t_per_atom, ii, offset, \ - i, numj, stride, nbor_end, nbor_begin) \ - i=nbor_mem[ii]; \ - nbor_begin=ii+nbor_stride; \ - numj=nbor_mem[nbor_begin]; \ - nbor_begin+=nbor_stride; \ - nbor_end=nbor_begin+fast_mul(nbor_stride,numj); \ - nbor_begin+=fast_mul(offset,nbor_stride); \ - stride=fast_mul(t_per_atom,nbor_stride); +#define nbor_info_e_ss(nbor_mem, nbor_stride, t_per_atom, ii, offset, \ + i, numj, stride, nbor_end, nbor_begin) \ + i=nbor_mem[ii]; \ + nbor_begin=ii+nbor_stride; \ + numj=nbor_mem[nbor_begin]; \ + nbor_begin+=nbor_stride; \ + nbor_end=nbor_begin+fast_mul(nbor_stride,numj); \ + nbor_begin+=fast_mul(offset,nbor_stride); \ + stride=fast_mul(t_per_atom,nbor_stride); -#if (ARCH < 300) +#if (SHUFFLE_AVAIL == 0) #define store_answers_t(f, tor, energy, virial, ii, astride, tid, \ - t_per_atom, offset, eflag, vflag, ans, engv) \ + t_per_atom, offset, eflag, vflag, ans, engv, inum) \ if (t_per_atom>1) { \ - __local acctyp red_acc[7][BLOCK_PAIR]; \ red_acc[0][tid]=f.x; \ red_acc[1][tid]=f.y; \ red_acc[2][tid]=f.z; \ @@ -55,6 +54,7 @@ _texture_2d( quat_tex,int4); red_acc[4][tid]=tor.y; \ red_acc[5][tid]=tor.z; \ for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ + simdsync(); \ if (offset < s) { \ for (int r=0; r<6; r++) \ red_acc[r][tid] += red_acc[r][tid+s]; \ @@ -66,28 +66,39 @@ _texture_2d( quat_tex,int4); tor.x=red_acc[3][tid]; \ tor.y=red_acc[4][tid]; \ tor.z=red_acc[5][tid]; \ - if (eflag>0 || vflag>0) { \ - for (int r=0; r<6; r++) \ - red_acc[r][tid]=virial[r]; \ - red_acc[6][tid]=energy; \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - if (offset < s) { \ - for (int r=0; r<7; r++) \ - red_acc[r][tid] += red_acc[r][tid+s]; \ + if (EVFLAG && (eflag || vflag)) { \ + if (vflag) { \ + simdsync(); \ + for (int r=0; r<6; r++) \ + red_acc[r][tid]=virial[r]; \ + for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ + simdsync(); \ + if (offset < s) { \ + for (int r=0; r<6; r++) \ + red_acc[r][tid] += red_acc[r][tid+s]; \ + } \ + } \ + for (int r=0; r<6; r++) \ + virial[r]=red_acc[r][tid]; \ + } \ + if (eflag) { \ + simdsync(); \ + red_acc[0][tid]=energy; \ + for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ + simdsync(); \ + if (offset < s) red_acc[0][tid] += red_acc[0][tid+s]; \ } \ } \ - for (int r=0; r<6; r++) \ - virial[r]=red_acc[r][tid]; \ - energy=red_acc[6][tid]; \ + energy=red_acc[0][tid]; \ } \ } \ - if (offset==0) { \ + if (offset==0 && ii0) { \ + if (EVFLAG && eflag) { \ *ap1=energy*(acctyp)0.5; \ ap1+=astride; \ } \ - if (vflag>0) { \ + if (EVFLAG && vflag) { \ for (int i=0; i<6; i++) { \ *ap1=virial[i]*(acctyp)0.5; \ ap1+=astride; \ @@ -100,12 +111,12 @@ _texture_2d( quat_tex,int4); #define acc_answers(f, energy, virial, ii, inum, tid, t_per_atom, offset, \ eflag, vflag, ans, engv) \ if (t_per_atom>1) { \ - __local acctyp red_acc[6][BLOCK_PAIR]; \ red_acc[0][tid]=f.x; \ red_acc[1][tid]=f.y; \ red_acc[2][tid]=f.z; \ red_acc[3][tid]=energy; \ for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ + simdsync(); \ if (offset < s) { \ for (int r=0; r<4; r++) \ red_acc[r][tid] += red_acc[r][tid+s]; \ @@ -115,10 +126,11 @@ _texture_2d( quat_tex,int4); f.y=red_acc[1][tid]; \ f.z=red_acc[2][tid]; \ energy=red_acc[3][tid]; \ - if (vflag>0) { \ + if (EVFLAG && vflag) { \ for (int r=0; r<6; r++) \ red_acc[r][tid]=virial[r]; \ for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ + simdsync(); \ if (offset < s) { \ for (int r=0; r<6; r++) \ red_acc[r][tid] += red_acc[r][tid+s]; \ @@ -128,13 +140,13 @@ _texture_2d( quat_tex,int4); virial[r]=red_acc[r][tid]; \ } \ } \ - if (offset==0) { \ + if (offset==0 && ii0) { \ + if (EVFLAG && eflag) { \ *engv+=energy*(acctyp)0.5; \ engv+=inum; \ } \ - if (vflag>0) { \ + if (EVFLAG && vflag) { \ for (int i=0; i<6; i++) { \ *engv+=virial[i]*(acctyp)0.5; \ engv+=inum; \ @@ -150,31 +162,31 @@ _texture_2d( quat_tex,int4); #else #define store_answers_t(f, tor, energy, virial, ii, astride, tid, \ - t_per_atom, offset, eflag, vflag, ans, engv) \ + t_per_atom, offset, eflag, vflag, ans, engv, inum) \ if (t_per_atom>1) { \ for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - f.x += shfl_xor(f.x, s, t_per_atom); \ - f.y += shfl_xor(f.y, s, t_per_atom); \ - f.z += shfl_xor(f.z, s, t_per_atom); \ - tor.x += shfl_xor(tor.x, s, t_per_atom); \ - tor.y += shfl_xor(tor.y, s, t_per_atom); \ - tor.z += shfl_xor(tor.z, s, t_per_atom); \ - energy += shfl_xor(energy, s, t_per_atom); \ + f.x += shfl_down(f.x, s, t_per_atom); \ + f.y += shfl_down(f.y, s, t_per_atom); \ + f.z += shfl_down(f.z, s, t_per_atom); \ + tor.x += shfl_down(tor.x, s, t_per_atom); \ + tor.y += shfl_down(tor.y, s, t_per_atom); \ + tor.z += shfl_down(tor.z, s, t_per_atom); \ + if (EVFLAG) energy += shfl_down(energy, s, t_per_atom); \ } \ - if (vflag>0) { \ + if (EVFLAG && vflag) { \ for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - for (int r=0; r<6; r++) \ - virial[r] += shfl_xor(virial[r], s, t_per_atom); \ + for (int r=0; r<6; r++) \ + virial[r] += shfl_down(virial[r], s, t_per_atom); \ } \ } \ } \ - if (offset==0) { \ + if (offset==0 && ii0) { \ + if (EVFLAG && eflag) { \ *ap1=energy*(acctyp)0.5; \ ap1+=astride; \ } \ - if (vflag>0) { \ + if (EVFLAG && vflag) { \ for (int i=0; i<6; i++) { \ *ap1=virial[i]*(acctyp)0.5; \ ap1+=astride; \ @@ -188,25 +200,25 @@ _texture_2d( quat_tex,int4); eflag, vflag, ans, engv) \ if (t_per_atom>1) { \ for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - f.x += shfl_xor(f.x, s, t_per_atom); \ - f.y += shfl_xor(f.y, s, t_per_atom); \ - f.z += shfl_xor(f.z, s, t_per_atom); \ - energy += shfl_xor(energy, s, t_per_atom); \ + f.x += shfl_down(f.x, s, t_per_atom); \ + f.y += shfl_down(f.y, s, t_per_atom); \ + f.z += shfl_down(f.z, s, t_per_atom); \ + if (EVFLAG) energy += shfl_down(energy, s, t_per_atom); \ } \ - if (vflag>0) { \ + if (EVFLAG && vflag) { \ for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - for (int r=0; r<6; r++) \ - virial[r] += shfl_xor(virial[r], s, t_per_atom); \ + for (int r=0; r<6; r++) \ + virial[r] += shfl_down(virial[r], s, t_per_atom); \ } \ } \ } \ - if (offset==0) { \ + if (offset==0 && ii0) { \ + if (EVFLAG && eflag) { \ *engv+=energy*(acctyp)0.5; \ engv+=inum; \ } \ - if (vflag>0) { \ + if (EVFLAG && vflag) { \ for (int i=0; i<6; i++) { \ *engv+=virial[i]*(acctyp)0.5; \ engv+=inum; \ diff --git a/lib/gpu/lal_ellipsoid_nbor.cu b/lib/gpu/lal_ellipsoid_nbor.cu index 5ad935ba9b..9b9d03914c 100644 --- a/lib/gpu/lal_ellipsoid_nbor.cu +++ b/lib/gpu/lal_ellipsoid_nbor.cu @@ -34,7 +34,8 @@ __kernel void kernel_nbor(const __global numtyp4 *restrict x_, __global int *dev_nbor, const int nbor_pitch, const int start, const int inum, const __global int *dev_ij, - const int form_low, const int form_high) { + const int form_low, const int form_high, + const int t_per_atom) { // ii indexes the two interacting particles in gi int ii=GLOBAL_ID_X+start; @@ -45,12 +46,15 @@ __kernel void kernel_nbor(const __global numtyp4 *restrict x_, int numj=dev_ij[nbor]; nbor+=nbor_pitch; int nbor_end=nbor+fast_mul(numj,nbor_pitch); - int packed=ii+nbor_pitch+nbor_pitch; numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i]; int iw=ix.w; int itype=fast_mul(iw,ntypes); int newj=0; + + __global int *out_list=dev_nbor+2*nbor_pitch+ii*t_per_atom; + const int out_stride=nbor_pitch*t_per_atom-t_per_atom; + for ( ; nbor -void GaussT::loop(const bool _eflag, const bool _vflag) { +int GaussT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -143,19 +132,20 @@ void GaussT::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &gauss1, &sp_lj, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &gauss1, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom); } else { this->k_pair.set_size(GX,BX); - this->k_pair.run(&this->atom->x, &gauss1, &_lj_types, &sp_lj, + this->k_pair.run(&this->atom->x, &gauss1, &_lj_types, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom); } this->time_pair.stop(); + return GX; } template class Gauss; diff --git a/lib/gpu/lal_gauss.cu b/lib/gpu/lal_gauss.cu index 2192fb39ca..2540b8492f 100644 --- a/lib/gpu/lal_gauss.cu +++ b/lib/gpu/lal_gauss.cu @@ -27,7 +27,6 @@ _texture_2d( pos_tex,int4); __kernel void k_gauss(const __global numtyp4 *restrict x_, const __global numtyp4 *restrict gauss1, const int lj_types, - const __global numtyp *restrict sp_lj_in, const __global int *dev_nbor, const __global int *dev_packed, __global acctyp4 *restrict ans, @@ -37,23 +36,20 @@ __kernel void k_gauss(const __global numtyp4 *restrict x_, int tid, ii, offset; atom_info(t_per_atom,ii,tid,offset); - __local numtyp sp_lj[4]; - sp_lj[0]=sp_lj_in[0]; - sp_lj[1]=sp_lj_in[1]; - sp_lj[2]=sp_lj_in[2]; - sp_lj[3]=sp_lj_in[3]; + int n_stride; + local_allocate_store_pair(); - acctyp energy=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { numtyp e=-(gauss1[mtype].x*ucl_exp(-gauss1[mtype].y*rsq) - gauss1[mtype].w); energy+=e; //factor_lj*e; } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -101,14 +97,13 @@ __kernel void k_gauss(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } __kernel void k_gauss_fast(const __global numtyp4 *restrict x_, const __global numtyp4 *restrict gauss1_in, - const __global numtyp *restrict sp_lj_in, const __global int *dev_nbor, const __global int *dev_packed, __global acctyp4 *restrict ans, @@ -119,26 +114,26 @@ __kernel void k_gauss_fast(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp4 gauss1[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; - __local numtyp sp_lj[4]; - if (tid<4) - sp_lj[tid]=sp_lj_in[tid]; + int n_stride; + local_allocate_store_pair(); + if (tid0) { + if (EVFLAG && eflag) { numtyp e=-(gauss1[mtype].x*ucl_exp(-gauss1[mtype].y*rsq) - gauss1[mtype].w); energy+=e; //factor_lj*e; } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -186,8 +181,8 @@ __kernel void k_gauss_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } diff --git a/lib/gpu/lal_gauss.h b/lib/gpu/lal_gauss.h index 1399b82d03..ecb04c49b2 100644 --- a/lib/gpu/lal_gauss.h +++ b/lib/gpu/lal_gauss.h @@ -73,7 +73,7 @@ class Gauss : public BaseAtomic { private: bool _allocated; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_gauss_ext.cpp b/lib/gpu/lal_gauss_ext.cpp index a2804ce3cf..afec2e86f2 100644 --- a/lib/gpu/lal_gauss_ext.cpp +++ b/lib/gpu/lal_gauss_ext.cpp @@ -55,7 +55,7 @@ int gauss_gpu_init(const int ntypes, double **cutsq, double **host_a, int init_ok=0; if (world_me==0) init_ok=GLMF.init(ntypes, cutsq, host_a, host_b, - offset, special_lj, inum, nall, 300, + offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); GLMF.device->world_barrier(); @@ -73,7 +73,7 @@ int gauss_gpu_init(const int ntypes, double **cutsq, double **host_a, } if (gpu_rank==i && world_me!=0) init_ok=GLMF.init(ntypes, cutsq, host_a, host_b, - offset, special_lj, inum, nall, 300, maxspecial, + offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); GLMF.device->gpu_barrier(); diff --git a/lib/gpu/lal_gayberne.cpp b/lib/gpu/lal_gayberne.cpp index f17fc50f5f..2b1a190e5a 100644 --- a/lib/gpu/lal_gayberne.cpp +++ b/lib/gpu/lal_gayberne.cpp @@ -127,7 +127,7 @@ int GayBerneT::init(const int ntypes, const double gamma, host_write[i*4+2]=host_shape[i][2]; } UCL_H_Vec view4; - view4.view((numtyp4*)host_write.begin(),shape.numel(),*(this->ucl_device)); + view4.view(host_write,shape.numel()); ucl_copy(shape,view4,false); well.alloc(ntypes,*(this->ucl_device),UCL_READ_ONLY); @@ -136,7 +136,7 @@ int GayBerneT::init(const int ntypes, const double gamma, host_write[i*4+1]=host_well[i][1]; host_write[i*4+2]=host_well[i][2]; } - view4.view((numtyp4*)host_write.begin(),well.numel(),*(this->ucl_device)); + view4.view(host_write,well.numel()); ucl_copy(well,view4,false); _allocated=true; @@ -184,19 +184,8 @@ double GayBerneT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void GayBerneT::loop(const bool _eflag, const bool _vflag) { +int GayBerneT::loop(const int eflag, const int vflag) { const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=0, NGX; int stride=this->nbor->nbor_pitch(); int ainum=this->ans->inum(); @@ -213,8 +202,8 @@ void GayBerneT::loop(const bool _eflag, const bool _vflag) { this->time_nbor1.stop(); this->time_ellipsoid.start(); - this->k_ellipsoid.set_size(GX,BX); - this->k_ellipsoid.run(&this->atom->x, &this->atom->quat, + this->k_elps_sel->set_size(GX,BX); + this->k_elps_sel->run(&this->atom->x, &this->atom->quat, &this->shape, &this->well, &this->gamma_upsilon_mu, &this->sigma_epsilon, &this->_lj_types, &this->lshape, &this->nbor->dev_nbor, &stride, @@ -230,7 +219,7 @@ void GayBerneT::loop(const bool _eflag, const bool _vflag) { this->time_ellipsoid2.stop(); this->time_lj.start(); this->time_lj.stop(); - return; + return ainum; } // ------------ SPHERE_ELLIPSE --------------- @@ -246,8 +235,8 @@ void GayBerneT::loop(const bool _eflag, const bool _vflag) { this->time_nbor2.stop(); this->time_ellipsoid2.start(); - this->k_sphere_ellipsoid.set_size(GX,BX); - this->k_sphere_ellipsoid.run(&this->atom->x, &this->atom->quat, + this->k_sphere_elps_sel->set_size(GX,BX); + this->k_sphere_elps_sel->run(&this->atom->x, &this->atom->quat, &this->shape, &this->well, &this->gamma_upsilon_mu, &this->sigma_epsilon, &this->_lj_types, @@ -276,8 +265,8 @@ void GayBerneT::loop(const bool _eflag, const bool _vflag) { this->time_lj.start(); if (this->_last_ellipseans->inum()) { if (this->_shared_types) { - this->k_lj_fast.set_size(GX,BX); - this->k_lj_fast.run(&this->atom->x, &this->lj1, &this->lj3, + this->k_lj_sel->set_size(GX,BX); + this->k_lj_sel->run(&this->atom->x, &this->lj1, &this->lj3, &this->gamma_upsilon_mu, &stride, &this->nbor->dev_packed, &this->ans->force, &this->ans->engv, &this->dev_error, &eflag, @@ -303,8 +292,8 @@ void GayBerneT::loop(const bool _eflag, const bool _vflag) { ELLIPSE_ELLIPSE,_shared_types,_lj_types); this->time_nbor1.stop(); this->time_ellipsoid.start(); - this->k_ellipsoid.set_size(GX,BX); - this->k_ellipsoid.run(&this->atom->x, &this->atom->quat, + this->k_elps_sel->set_size(GX,BX); + this->k_elps_sel->run(&this->atom->x, &this->atom->quat, &this->shape, &this->well, &this->gamma_upsilon_mu, &this->sigma_epsilon, &this->_lj_types, &this->lshape, &this->nbor->dev_nbor, &stride, &this->ans->force, @@ -312,6 +301,7 @@ void GayBerneT::loop(const bool _eflag, const bool _vflag) { &eflag, &vflag, &ainum, &this->_threads_per_atom); this->time_ellipsoid.stop(); } + return ainum; } template class GayBerne; diff --git a/lib/gpu/lal_gayberne.cu b/lib/gpu/lal_gayberne.cu index c9d0353ca8..9267dfd85d 100644 --- a/lib/gpu/lal_gayberne.cu +++ b/lib/gpu/lal_gayberne.cu @@ -100,29 +100,27 @@ __kernel void k_gayberne(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_ellipse(); + sp_lj[0]=gum[3]; sp_lj[1]=gum[4]; sp_lj[2]=gum[5]; sp_lj[3]=gum[6]; - acctyp energy=(acctyp)0; - acctyp4 f; - f.x=(acctyp)0; - f.y=(acctyp)0; - f.z=(acctyp)0; - acctyp4 tor; - tor.x=(acctyp)0; - tor.y=(acctyp)0; - tor.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp4 f, tor; + f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; + tor.x=(acctyp)0; tor.y=(acctyp)0; tor.z=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) + if (EVFLAG && eflag) energy+=u_r*temp2; numtyp temp1 = -eta*u_r*factor_lj; - if (vflag>0) { + if (EVFLAG && vflag) { r12[0]*=-r; r12[1]*=-r; r12[2]*=-r; @@ -356,8 +354,8 @@ __kernel void k_gayberne(const __global numtyp4 *restrict x_, tor.z+=temp1*tchi[2]+temp2*teta[2]+temp3*tUr[2]; } // for nbor - store_answers_t(f,tor,energy,virial,ii,astride,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_t(f,tor,energy,virial,ii,astride,tid,t_per_atom,offset,eflag, + vflag,ans,engv,inum); } diff --git a/lib/gpu/lal_gayberne.h b/lib/gpu/lal_gayberne.h index 750c739cec..5cdc6bcd67 100644 --- a/lib/gpu/lal_gayberne.h +++ b/lib/gpu/lal_gayberne.h @@ -86,7 +86,7 @@ class GayBerne : public BaseEllipsoid { private: bool _allocated; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_gayberne_lj.cu b/lib/gpu/lal_gayberne_lj.cu index fdf40720aa..4582f0d411 100644 --- a/lib/gpu/lal_gayberne_lj.cu +++ b/lib/gpu/lal_gayberne_lj.cu @@ -17,6 +17,13 @@ #include "lal_ellipsoid_extra.h" #endif +#if (SHUFFLE_AVAIL == 0) +#define local_allocate_store_ellipse_lj local_allocate_store_ellipse +#else +#define local_allocate_store_ellipse_lj() \ + __local acctyp red_acc[7][BLOCK_ELLIPSE / SIMD_SIZE]; +#endif + __kernel void k_gayberne_sphere_ellipsoid(const __global numtyp4 *restrict x_, const __global numtyp4 *restrict q, const __global numtyp4 *restrict shape, @@ -38,25 +45,26 @@ __kernel void k_gayberne_sphere_ellipsoid(const __global numtyp4 *restrict x_, ii+=start; __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_ellipse_lj(); + sp_lj[0]=gum[3]; sp_lj[1]=gum[4]; sp_lj[2]=gum[5]; sp_lj[3]=gum[6]; - acctyp energy=(acctyp)0; acctyp4 f; - f.x=(acctyp)0; - f.y=(acctyp)0; - f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) + if (EVFLAG && eflag) energy+=u_r*temp2; numtyp temp1 = -eta*u_r*factor_lj; - if (vflag>0) { + if (EVFLAG && vflag) { r12[0]*=-1; r12[1]*=-1; r12[2]*=-1; @@ -239,9 +247,9 @@ __kernel void k_gayberne_sphere_ellipsoid(const __global numtyp4 *restrict x_, f.z+=temp1*dchi[2]-temp2*dUr[2]; } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } __kernel void k_gayberne_lj(const __global numtyp4 *restrict x_, @@ -261,26 +269,27 @@ __kernel void k_gayberne_lj(const __global numtyp4 *restrict x_, ii+=start; __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_ellipse(); + sp_lj[0]=gum[3]; sp_lj[1]=gum[4]; sp_lj[2]=gum[5]; sp_lj[3]=gum[6]; - acctyp energy=(acctyp)0; acctyp4 f; - f.x=(acctyp)0; - f.y=(acctyp)0; - f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { numtyp e=r6inv*(lj3[ii].x*r6inv-lj3[ii].y); energy+=factor_lj*(e-lj3[ii].z); } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -327,9 +336,9 @@ __kernel void k_gayberne_lj(const __global numtyp4 *restrict x_, } } // for nbor - acc_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + acc_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } __kernel void k_gayberne_lj_fast(const __global numtyp4 *restrict x_, @@ -351,31 +360,32 @@ __kernel void k_gayberne_lj_fast(const __global numtyp4 *restrict x_, __local numtyp sp_lj[4]; __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; + int n_stride; + local_allocate_store_ellipse(); + if (tid<4) sp_lj[tid]=gum[tid+3]; if (tid0) + if (EVFLAG && eflag) lj3[tid]=lj3_in[tid]; } - acctyp energy=(acctyp)0; acctyp4 f; - f.x=(acctyp)0; - f.y=(acctyp)0; - f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } __syncthreads(); if (ii0) { + if (EVFLAG && eflag) { numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y); energy+=factor_lj*(e-lj3[mtype].z); } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -421,8 +431,8 @@ __kernel void k_gayberne_lj_fast(const __global numtyp4 *restrict x_, } } // for nbor - acc_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + acc_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } diff --git a/lib/gpu/lal_lj.cpp b/lib/gpu/lal_lj.cpp index 5bd015e364..40fefe28b3 100644 --- a/lib/gpu/lal_lj.cpp +++ b/lib/gpu/lal_lj.cpp @@ -51,16 +51,31 @@ int LJT::init(const int ntypes, const int nall, const int max_nbors, const int maxspecial, const double cell_size, const double gpu_split, FILE *_screen) { + const int max_shared_types=this->device->max_shared_types(); + + int onetype=0; + #ifdef USE_OPENCL + if (maxspecial==0) + for (int i=1; i0) { + if (onetype>0) + onetype=-1; + else if (onetype==0) + onetype=i*max_shared_types+j; + } + if (onetype<0) onetype=0; + #endif + int success; - success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split, - _screen,lj,"k_lj"); + success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size, + gpu_split,_screen,lj,"k_lj",onetype); if (success!=0) return success; // If atom type constants fit in shared memory use fast kernel int lj_types=ntypes; shared_types=false; - int max_shared_types=this->device->max_shared_types(); if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) { lj_types=max_shared_types; shared_types=true; @@ -130,20 +145,9 @@ double LJT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void LJT::loop(const bool _eflag, const bool _vflag) { +int LJT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -151,8 +155,8 @@ void LJT::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, @@ -165,6 +169,7 @@ void LJT::loop(const bool _eflag, const bool _vflag) { &ainum, &nbor_pitch, &this->_threads_per_atom); } this->time_pair.stop(); + return GX; } template class LJ; diff --git a/lib/gpu/lal_lj.cu b/lib/gpu/lal_lj.cu index 7297a287e6..382cd140d9 100644 --- a/lib/gpu/lal_lj.cu +++ b/lib/gpu/lal_lj.cu @@ -38,16 +38,19 @@ __kernel void k_lj(const __global numtyp4 *restrict x_, int tid, ii, offset; atom_info(t_per_atom,ii,tid,offset); - acctyp energy=(acctyp)0; + int n_stride; + local_allocate_store_pair(); + acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y); energy+=factor_lj*(e-lj3[mtype].z); } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -96,9 +99,9 @@ __kernel void k_lj(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } __kernel void k_lj_fast(const __global numtyp4 *restrict x_, @@ -114,6 +117,7 @@ __kernel void k_lj_fast(const __global numtyp4 *restrict x_, int tid, ii, offset; atom_info(t_per_atom,ii,tid,offset); + #ifndef ONETYPE __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[4]; @@ -121,38 +125,58 @@ __kernel void k_lj_fast(const __global numtyp4 *restrict x_, sp_lj[tid]=sp_lj_in[tid]; if (tid0) + if (EVFLAG && eflag) lj3[tid]=lj3_in[tid]; } + __syncthreads(); + #else + const numtyp lj1x=lj1_in[ONETYPE].x; + const numtyp lj1y=lj1_in[ONETYPE].y; + const numtyp cutsq=lj1_in[ONETYPE].z; + numtyp lj3x, lj3y, lj3z; + if (EVFLAG && eflag) { + lj3x=lj3_in[ONETYPE].x; + lj3y=lj3_in[ONETYPE].y; + lj3z=lj3_in[ONETYPE].z; + } + #endif + + int n_stride; + local_allocate_store_pair(); - acctyp energy=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; - - __syncthreads(); + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { - numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y); - energy+=factor_lj*(e-lj3[mtype].z); + if (EVFLAG && eflag) { + #ifndef ONETYPE + numtyp lj3x=lj3[mtype].x; + numtyp lj3y=lj3[mtype].y; + numtyp lj3z=lj3[mtype].z; + #endif + numtyp e=r6inv*(lj3x*r6inv-lj3y); + #ifndef ONETYPE + energy+=factor_lj*(e-lj3z); + #else + energy+=(e-lj3z); + #endif } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -182,10 +223,9 @@ __kernel void k_lj_fast(const __global numtyp4 *restrict x_, virial[5] += dely*delz*force; } } - } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } diff --git a/lib/gpu/lal_lj.h b/lib/gpu/lal_lj.h index c6fec0d159..cdf850efd7 100644 --- a/lib/gpu/lal_lj.h +++ b/lib/gpu/lal_lj.h @@ -76,7 +76,7 @@ class LJ : public BaseAtomic { private: bool _allocated; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_lj96.cpp b/lib/gpu/lal_lj96.cpp index 6f74cd0f19..df7dc11558 100644 --- a/lib/gpu/lal_lj96.cpp +++ b/lib/gpu/lal_lj96.cpp @@ -113,20 +113,9 @@ double LJ96T::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void LJ96T::loop(const bool _eflag, const bool _vflag) { +int LJ96T::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -134,8 +123,8 @@ void LJ96T::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, @@ -149,6 +138,7 @@ void LJ96T::loop(const bool _eflag, const bool _vflag) { &nbor_pitch, &this->_threads_per_atom); } this->time_pair.stop(); + return GX; } template class LJ96; diff --git a/lib/gpu/lal_lj96.cu b/lib/gpu/lal_lj96.cu index c602e7555e..d1f7e3791f 100644 --- a/lib/gpu/lal_lj96.cu +++ b/lib/gpu/lal_lj96.cu @@ -39,22 +39,25 @@ __kernel void k_lj96(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_pair(); + sp_lj[0]=sp_lj_in[0]; sp_lj[1]=sp_lj_in[1]; sp_lj[2]=sp_lj_in[2]; sp_lj[3]=sp_lj_in[3]; - acctyp energy=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { numtyp e=r6inv*(lj3[mtype].x*r3inv-lj3[mtype].y); energy+=factor_lj*(e-lj3[mtype].z); } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -104,9 +107,9 @@ __kernel void k_lj96(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } __kernel void k_lj96_fast(const __global numtyp4 *restrict x_, @@ -125,27 +128,30 @@ __kernel void k_lj96_fast(const __global numtyp4 *restrict x_, __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_pair(); + if (tid<4) sp_lj[tid]=sp_lj_in[tid]; if (tid0) + if (EVFLAG && eflag) lj3[tid]=lj3_in[tid]; } - acctyp energy=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } __syncthreads(); if (ii0) { + if (EVFLAG && eflag) { numtyp e=r6inv*(lj3[mtype].x*r3inv-lj3[mtype].y); energy+=factor_lj*(e-lj3[mtype].z); } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -195,8 +201,8 @@ __kernel void k_lj96_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } diff --git a/lib/gpu/lal_lj96.h b/lib/gpu/lal_lj96.h index eef6863f37..535e32a580 100644 --- a/lib/gpu/lal_lj96.h +++ b/lib/gpu/lal_lj96.h @@ -71,7 +71,7 @@ class LJ96 : public BaseAtomic { private: bool _allocated; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_lj96_ext.cpp b/lib/gpu/lal_lj96_ext.cpp index f68b35de57..be7ffc5a09 100644 --- a/lib/gpu/lal_lj96_ext.cpp +++ b/lib/gpu/lal_lj96_ext.cpp @@ -55,7 +55,7 @@ int lj96_gpu_init(const int ntypes, double **cutsq, double **host_lj1, int init_ok=0; if (world_me==0) init_ok=LJ96MF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, - host_lj4, offset, special_lj, inum, nall, 300, + host_lj4, offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); LJ96MF.device->world_barrier(); @@ -73,7 +73,7 @@ int lj96_gpu_init(const int ntypes, double **cutsq, double **host_lj1, } if (gpu_rank==i && world_me!=0) init_ok=LJ96MF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4, - offset, special_lj, inum, nall, 300, maxspecial, + offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); LJ96MF.device->gpu_barrier(); diff --git a/lib/gpu/lal_lj_class2_long.cpp b/lib/gpu/lal_lj_class2_long.cpp index 24b07212ed..31e03a2a82 100644 --- a/lib/gpu/lal_lj_class2_long.cpp +++ b/lib/gpu/lal_lj_class2_long.cpp @@ -123,20 +123,9 @@ double LJClass2LongT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void LJClass2LongT::loop(const bool _eflag, const bool _vflag) { +int LJClass2LongT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -144,8 +133,8 @@ void LJClass2LongT::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->atom->q, @@ -161,6 +150,7 @@ void LJClass2LongT::loop(const bool _eflag, const bool _vflag) { &_qqrd2e, &_g_ewald, &this->_threads_per_atom); } this->time_pair.stop(); + return GX; } template class LJClass2Long; diff --git a/lib/gpu/lal_lj_class2_long.cu b/lib/gpu/lal_lj_class2_long.cu index 65f0bf993c..5c8a2d46b2 100644 --- a/lib/gpu/lal_lj_class2_long.cu +++ b/lib/gpu/lal_lj_class2_long.cu @@ -47,6 +47,9 @@ __kernel void k_lj_class2_long(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_lj[8]; + int n_stride; + local_allocate_store_charge(); + sp_lj[0]=sp_lj_in[0]; sp_lj[1]=sp_lj_in[1]; sp_lj[2]=sp_lj_in[2]; @@ -56,18 +59,18 @@ __kernel void k_lj_class2_long(const __global numtyp4 *restrict x_, sp_lj[6]=sp_lj_in[6]; sp_lj[7]=sp_lj_in[7]; - acctyp energy=(acctyp)0; - acctyp e_coul=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, e_coul, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + e_coul=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { if (rsq < cut_coulsq) e_coul += prefactor*(_erfc-factor_coul); if (rsq < lj1[mtype].w) { @@ -131,7 +134,7 @@ __kernel void k_lj_class2_long(const __global numtyp4 *restrict x_, energy+=factor_lj*(e-lj3[mtype].z); } } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -142,9 +145,9 @@ __kernel void k_lj_class2_long(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } __kernel void k_lj_class2_long_fast(const __global numtyp4 *restrict x_, @@ -168,28 +171,31 @@ __kernel void k_lj_class2_long_fast(const __global numtyp4 *restrict x_, __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[8]; + int n_stride; + local_allocate_store_charge(); + if (tid<8) sp_lj[tid]=sp_lj_in[tid]; if (tid0) + if (EVFLAG && eflag) lj3[tid]=lj3_in[tid]; } - acctyp energy=(acctyp)0; - acctyp e_coul=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, e_coul, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + e_coul=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } __syncthreads(); if (ii0) { + if (EVFLAG && eflag) { if (rsq < cut_coulsq) e_coul += prefactor*(_erfc-factor_coul); if (rsq < lj1[mtype].w) { @@ -253,7 +259,7 @@ __kernel void k_lj_class2_long_fast(const __global numtyp4 *restrict x_, energy+=factor_lj*(e-lj3[mtype].z); } } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -264,8 +270,8 @@ __kernel void k_lj_class2_long_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } diff --git a/lib/gpu/lal_lj_class2_long.h b/lib/gpu/lal_lj_class2_long.h index eac6451b2e..84e07bf7cd 100644 --- a/lib/gpu/lal_lj_class2_long.h +++ b/lib/gpu/lal_lj_class2_long.h @@ -75,7 +75,7 @@ class LJClass2Long : public BaseCharge { private: bool _allocated; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_lj_class2_long_ext.cpp b/lib/gpu/lal_lj_class2_long_ext.cpp index f669a81189..311b027536 100644 --- a/lib/gpu/lal_lj_class2_long_ext.cpp +++ b/lib/gpu/lal_lj_class2_long_ext.cpp @@ -58,7 +58,7 @@ int c2cl_gpu_init(const int ntypes, double **cutsq, double **host_lj1, int init_ok=0; if (world_me==0) init_ok=C2CLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4, - offset, special_lj, inum, nall, 300, maxspecial, + offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_special_coul, qqrd2e, g_ewald); @@ -77,7 +77,7 @@ int c2cl_gpu_init(const int ntypes, double **cutsq, double **host_lj1, } if (gpu_rank==i && world_me!=0) init_ok=C2CLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4, - offset, special_lj, inum, nall, 300, maxspecial, + offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_special_coul, qqrd2e, g_ewald); diff --git a/lib/gpu/lal_lj_coul.cpp b/lib/gpu/lal_lj_coul.cpp index 59ce9c5e61..cd8a411a79 100644 --- a/lib/gpu/lal_lj_coul.cpp +++ b/lib/gpu/lal_lj_coul.cpp @@ -125,20 +125,9 @@ double LJCoulT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void LJCoulT::loop(const bool _eflag, const bool _vflag) { +int LJCoulT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -146,8 +135,8 @@ void LJCoulT::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->atom->q, @@ -161,6 +150,7 @@ void LJCoulT::loop(const bool _eflag, const bool _vflag) { &cutsq, &_qqrd2e, &this->_threads_per_atom); } this->time_pair.stop(); + return GX; } template class LJCoul; diff --git a/lib/gpu/lal_lj_coul.cu b/lib/gpu/lal_lj_coul.cu index afbb972942..c728967bc5 100644 --- a/lib/gpu/lal_lj_coul.cu +++ b/lib/gpu/lal_lj_coul.cu @@ -47,6 +47,9 @@ __kernel void k_lj_coul(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_lj[8]; + int n_stride; + local_allocate_store_charge(); + sp_lj[0]=sp_lj_in[0]; sp_lj[1]=sp_lj_in[1]; sp_lj[2]=sp_lj_in[2]; @@ -56,18 +59,18 @@ __kernel void k_lj_coul(const __global numtyp4 *restrict x_, sp_lj[6]=sp_lj_in[6]; sp_lj[7]=sp_lj_in[7]; - acctyp energy=(acctyp)0; - acctyp e_coul=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, e_coul, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + e_coul=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { e_coul += forcecoul; if (rsq < lj1[mtype].z) { numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y); energy+=factor_lj*(e-lj3[mtype].z); } } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -133,9 +136,9 @@ __kernel void k_lj_coul(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } __kernel void k_lj_coul_fast(const __global numtyp4 *restrict x_, @@ -158,29 +161,32 @@ __kernel void k_lj_coul_fast(const __global numtyp4 *restrict x_, __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[8]; + int n_stride; + local_allocate_store_charge(); + if (tid<8) sp_lj[tid]=sp_lj_in[tid]; if (tid0) + if (EVFLAG && eflag) lj3[tid]=lj3_in[tid]; } - acctyp energy=(acctyp)0; - acctyp e_coul=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, e_coul, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + e_coul=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } __syncthreads(); if (ii0) { + if (EVFLAG && eflag) { e_coul += forcecoul; if (rsq < lj1[mtype].z) { numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y); energy+=factor_lj*(e-lj3[mtype].z); } } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -246,8 +252,8 @@ __kernel void k_lj_coul_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } diff --git a/lib/gpu/lal_lj_coul.h b/lib/gpu/lal_lj_coul.h index 0e11162aa5..eb490d5820 100644 --- a/lib/gpu/lal_lj_coul.h +++ b/lib/gpu/lal_lj_coul.h @@ -77,7 +77,7 @@ class LJCoul : public BaseCharge { private: bool _allocated; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_lj_coul_debye.cpp b/lib/gpu/lal_lj_coul_debye.cpp index 556a0a5cd3..78ef1bf3f7 100644 --- a/lib/gpu/lal_lj_coul_debye.cpp +++ b/lib/gpu/lal_lj_coul_debye.cpp @@ -127,20 +127,9 @@ double LJCoulDebyeT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void LJCoulDebyeT::loop(const bool _eflag, const bool _vflag) { +int LJCoulDebyeT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -148,8 +137,8 @@ void LJCoulDebyeT::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->atom->q, &cutsq, @@ -163,6 +152,7 @@ void LJCoulDebyeT::loop(const bool _eflag, const bool _vflag) { &_qqrd2e, &_kappa, &this->_threads_per_atom); } this->time_pair.stop(); + return GX; } template class LJCoulDebye; diff --git a/lib/gpu/lal_lj_coul_debye.cu b/lib/gpu/lal_lj_coul_debye.cu index 053fbeccc8..1804625649 100644 --- a/lib/gpu/lal_lj_coul_debye.cu +++ b/lib/gpu/lal_lj_coul_debye.cu @@ -48,6 +48,9 @@ __kernel void k_lj_debye(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_lj[8]; + int n_stride; + local_allocate_store_charge(); + sp_lj[0]=sp_lj_in[0]; sp_lj[1]=sp_lj_in[1]; sp_lj[2]=sp_lj_in[2]; @@ -57,18 +60,18 @@ __kernel void k_lj_debye(const __global numtyp4 *restrict x_, sp_lj[6]=sp_lj_in[6]; sp_lj[7]=sp_lj_in[7]; - acctyp energy=(acctyp)0; - acctyp e_coul=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, e_coul, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + e_coul=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { if (rsq < lj1[mtype].z) { numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y); energy+=factor_lj*(e-lj3[mtype].z); @@ -129,7 +132,7 @@ __kernel void k_lj_debye(const __global numtyp4 *restrict x_, e_coul+=qqrd2e*qtmp*rinv*screening*factor_coul; } } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -140,9 +143,9 @@ __kernel void k_lj_debye(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } __kernel void k_lj_debye_fast(const __global numtyp4 *restrict x_, @@ -166,29 +169,32 @@ __kernel void k_lj_debye_fast(const __global numtyp4 *restrict x_, __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[8]; + int n_stride; + local_allocate_store_charge(); + if (tid<8) sp_lj[tid]=sp_lj_in[tid]; if (tid0) + if (EVFLAG && eflag) lj3[tid]=lj3_in[tid]; } - acctyp energy=(acctyp)0; - acctyp e_coul=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, e_coul, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + e_coul=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } __syncthreads(); if (ii0) { + if (EVFLAG && eflag) { if (rsq < lj1[mtype].z) { numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y); energy+=factor_lj*(e-lj3[mtype].z); @@ -249,7 +255,7 @@ __kernel void k_lj_debye_fast(const __global numtyp4 *restrict x_, e_coul+=qqrd2e*qtmp*rinv*screening*factor_coul; } } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -260,8 +266,8 @@ __kernel void k_lj_debye_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } diff --git a/lib/gpu/lal_lj_coul_debye.h b/lib/gpu/lal_lj_coul_debye.h index 22fcf7234b..19abf32169 100644 --- a/lib/gpu/lal_lj_coul_debye.h +++ b/lib/gpu/lal_lj_coul_debye.h @@ -77,7 +77,7 @@ class LJCoulDebye : public BaseCharge { private: bool _allocated; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_lj_coul_debye_ext.cpp b/lib/gpu/lal_lj_coul_debye_ext.cpp index 95588eb95a..4f81b01457 100644 --- a/lib/gpu/lal_lj_coul_debye_ext.cpp +++ b/lib/gpu/lal_lj_coul_debye_ext.cpp @@ -58,7 +58,7 @@ int ljcd_gpu_init(const int ntypes, double **cutsq, double **host_lj1, int init_ok=0; if (world_me==0) init_ok=LJCDMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, - host_lj4, offset, special_lj, inum, nall, 300, + host_lj4, offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_special_coul, qqrd2e, kappa); @@ -77,7 +77,7 @@ int ljcd_gpu_init(const int ntypes, double **cutsq, double **host_lj1, } if (gpu_rank==i && world_me!=0) init_ok=LJCDMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4, - offset, special_lj, inum, nall, 300, maxspecial, + offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_special_coul, qqrd2e, kappa); diff --git a/lib/gpu/lal_lj_coul_ext.cpp b/lib/gpu/lal_lj_coul_ext.cpp index 060088a7cb..5b7f97e630 100644 --- a/lib/gpu/lal_lj_coul_ext.cpp +++ b/lib/gpu/lal_lj_coul_ext.cpp @@ -57,7 +57,7 @@ int ljc_gpu_init(const int ntypes, double **cutsq, double **host_lj1, int init_ok=0; if (world_me==0) init_ok=LJCMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, - host_lj4, offset, special_lj, inum, nall, 300, + host_lj4, offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_special_coul, qqrd2e); @@ -76,7 +76,7 @@ int ljc_gpu_init(const int ntypes, double **cutsq, double **host_lj1, } if (gpu_rank==i && world_me!=0) init_ok=LJCMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4, - offset, special_lj, inum, nall, 300, maxspecial, + offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_special_coul, qqrd2e); diff --git a/lib/gpu/lal_lj_coul_long.cpp b/lib/gpu/lal_lj_coul_long.cpp index 66897a4aa7..e6be361abb 100644 --- a/lib/gpu/lal_lj_coul_long.cpp +++ b/lib/gpu/lal_lj_coul_long.cpp @@ -140,20 +140,9 @@ double LJCoulLongT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void LJCoulLongT::loop(const bool _eflag, const bool _vflag) { +int LJCoulLongT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -161,8 +150,8 @@ void LJCoulLongT::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->atom->q, @@ -178,6 +167,7 @@ void LJCoulLongT::loop(const bool _eflag, const bool _vflag) { &_qqrd2e, &_g_ewald, &this->_threads_per_atom); } this->time_pair.stop(); + return GX; } template class LJCoulLong; diff --git a/lib/gpu/lal_lj_coul_long.cu b/lib/gpu/lal_lj_coul_long.cu index ac3479421f..85af3c3433 100644 --- a/lib/gpu/lal_lj_coul_long.cu +++ b/lib/gpu/lal_lj_coul_long.cu @@ -47,6 +47,9 @@ __kernel void k_lj_coul_long(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_lj[8]; + int n_stride; + local_allocate_store_charge(); + sp_lj[0]=sp_lj_in[0]; sp_lj[1]=sp_lj_in[1]; sp_lj[2]=sp_lj_in[2]; @@ -56,18 +59,18 @@ __kernel void k_lj_coul_long(const __global numtyp4 *restrict x_, sp_lj[6]=sp_lj_in[6]; sp_lj[7]=sp_lj_in[7]; - acctyp energy=(acctyp)0; - acctyp e_coul=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, e_coul, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + e_coul=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { if (rsq < cut_coulsq) e_coul += prefactor*(_erfc-factor_coul); if (rsq < lj1[mtype].w) { @@ -129,7 +132,7 @@ __kernel void k_lj_coul_long(const __global numtyp4 *restrict x_, energy+=factor_lj*(e-lj3[mtype].z); } } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -140,9 +143,9 @@ __kernel void k_lj_coul_long(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } __kernel void k_lj_coul_long_fast(const __global numtyp4 *restrict x_, @@ -164,28 +167,31 @@ __kernel void k_lj_coul_long_fast(const __global numtyp4 *restrict x_, __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[8]; + int n_stride; + local_allocate_store_charge(); + if (tid<8) sp_lj[tid]=sp_lj_in[tid]; if (tid0) + if (EVFLAG && eflag) lj3[tid]=lj3_in[tid]; } - acctyp energy=(acctyp)0; - acctyp e_coul=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, e_coul, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + e_coul=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } __syncthreads(); if (ii0) { + if (EVFLAG && eflag) { if (rsq < cut_coulsq) e_coul += prefactor*(_erfc-factor_coul); if (rsq < lj1[mtype].w) { @@ -247,7 +253,7 @@ __kernel void k_lj_coul_long_fast(const __global numtyp4 *restrict x_, energy+=factor_lj*(e-lj3[mtype].z); } } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -258,8 +264,8 @@ __kernel void k_lj_coul_long_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } diff --git a/lib/gpu/lal_lj_coul_long.h b/lib/gpu/lal_lj_coul_long.h index 8f77671dc0..bc4fce40a5 100644 --- a/lib/gpu/lal_lj_coul_long.h +++ b/lib/gpu/lal_lj_coul_long.h @@ -80,7 +80,7 @@ class LJCoulLong : public BaseCharge { private: bool _allocated; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_lj_coul_long_ext.cpp b/lib/gpu/lal_lj_coul_long_ext.cpp index 33771af53c..6a027bdc7e 100644 --- a/lib/gpu/lal_lj_coul_long_ext.cpp +++ b/lib/gpu/lal_lj_coul_long_ext.cpp @@ -58,7 +58,7 @@ int ljcl_gpu_init(const int ntypes, double **cutsq, double **host_lj1, int init_ok=0; if (world_me==0) init_ok=LJCLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4, - offset, special_lj, inum, nall, 300, maxspecial, + offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_special_coul, qqrd2e, g_ewald); @@ -77,7 +77,7 @@ int ljcl_gpu_init(const int ntypes, double **cutsq, double **host_lj1, } if (gpu_rank==i && world_me!=0) init_ok=LJCLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4, - offset, special_lj, inum, nall, 300, maxspecial, + offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_special_coul, qqrd2e, g_ewald); diff --git a/lib/gpu/lal_lj_coul_msm.cpp b/lib/gpu/lal_lj_coul_msm.cpp index 9a17d068ec..656736865b 100644 --- a/lib/gpu/lal_lj_coul_msm.cpp +++ b/lib/gpu/lal_lj_coul_msm.cpp @@ -157,20 +157,9 @@ double LJCoulMSMT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void LJCoulMSMT::loop(const bool _eflag, const bool _vflag) { +int LJCoulMSMT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -178,8 +167,8 @@ void LJCoulMSMT::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &gcons, &dgcons, &sp_lj, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &gcons, &dgcons, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->atom->q, @@ -195,6 +184,7 @@ void LJCoulMSMT::loop(const bool _eflag, const bool _vflag) { &_qqrd2e, &_order, &this->_threads_per_atom); } this->time_pair.stop(); + return GX; } template class LJCoulMSM; diff --git a/lib/gpu/lal_lj_coul_msm.cu b/lib/gpu/lal_lj_coul_msm.cu index a3c36eed85..39fc723736 100644 --- a/lib/gpu/lal_lj_coul_msm.cu +++ b/lib/gpu/lal_lj_coul_msm.cu @@ -28,6 +28,11 @@ _texture( gcons_tex,int2); _texture( dgcons_tex,int2); #endif +#if (__CUDACC_VER_MAJOR__ >= 11) +#define gcons_tex gcons +#define dgcons_tex dgcons +#endif + #else #define pos_tex x_ #define q_tex q_ @@ -100,6 +105,9 @@ __kernel void k_lj_coul_msm(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_lj[8]; + int n_stride; + local_allocate_store_charge(); + sp_lj[0]=sp_lj_in[0]; sp_lj[1]=sp_lj_in[1]; sp_lj[2]=sp_lj_in[2]; @@ -109,18 +117,18 @@ __kernel void k_lj_coul_msm(const __global numtyp4 *restrict x_, sp_lj[6]=sp_lj_in[6]; sp_lj[7]=sp_lj_in[7]; - acctyp energy=(acctyp)0; - acctyp e_coul=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, e_coul, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + e_coul=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { if (rsq < cut_coulsq) e_coul += prefactor*(egamma-factor_coul); if (rsq < lj1[mtype].w) { @@ -183,7 +191,7 @@ __kernel void k_lj_coul_msm(const __global numtyp4 *restrict x_, energy+=factor_lj*(e-lj3[mtype].z); } } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -194,9 +202,9 @@ __kernel void k_lj_coul_msm(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } __kernel void k_lj_coul_msm_fast(const __global numtyp4 *restrict x_, @@ -220,28 +228,31 @@ __kernel void k_lj_coul_msm_fast(const __global numtyp4 *restrict x_, __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[8]; + int n_stride; + local_allocate_store_charge(); + if (tid<8) sp_lj[tid]=sp_lj_in[tid]; if (tid0) + if (EVFLAG && eflag) lj3[tid]=lj3_in[tid]; } - acctyp energy=(acctyp)0; - acctyp e_coul=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, e_coul, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + e_coul=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } __syncthreads(); if (ii0) { + if (EVFLAG && eflag) { if (rsq < cut_coulsq) e_coul += prefactor*(egamma-factor_coul); if (rsq < lj1[mtype].w) { @@ -304,7 +315,7 @@ __kernel void k_lj_coul_msm_fast(const __global numtyp4 *restrict x_, energy+=factor_lj*(e-lj3[mtype].z); } } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -315,8 +326,8 @@ __kernel void k_lj_coul_msm_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } diff --git a/lib/gpu/lal_lj_coul_msm.h b/lib/gpu/lal_lj_coul_msm.h index 6369ce8cb5..a929848aaf 100644 --- a/lib/gpu/lal_lj_coul_msm.h +++ b/lib/gpu/lal_lj_coul_msm.h @@ -80,7 +80,7 @@ class LJCoulMSM : public BaseCharge { private: bool _allocated; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_lj_coul_msm_ext.cpp b/lib/gpu/lal_lj_coul_msm_ext.cpp index d957cbe376..2d9d77fe77 100644 --- a/lib/gpu/lal_lj_coul_msm_ext.cpp +++ b/lib/gpu/lal_lj_coul_msm_ext.cpp @@ -59,7 +59,7 @@ int ljcm_gpu_init(const int ntypes, double **cutsq, double **host_lj1, if (world_me==0) init_ok=LJCMLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4, host_gcons, host_dgcons, offset, - special_lj, inum, nall, 300, maxspecial, + special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_special_coul, order, qqrd2e); @@ -79,7 +79,7 @@ int ljcm_gpu_init(const int ntypes, double **cutsq, double **host_lj1, if (gpu_rank==i && world_me!=0) init_ok=LJCMLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4, host_gcons, host_dgcons, offset, - special_lj, inum, nall, 300, maxspecial, + special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_special_coul, order, qqrd2e); diff --git a/lib/gpu/lal_lj_cubic.cpp b/lib/gpu/lal_lj_cubic.cpp index f8200ec037..fa5073d409 100644 --- a/lib/gpu/lal_lj_cubic.cpp +++ b/lib/gpu/lal_lj_cubic.cpp @@ -119,20 +119,9 @@ double LJCubicT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void LJCubicT::loop(const bool _eflag, const bool _vflag) { +int LJCubicT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -140,8 +129,8 @@ void LJCubicT::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &lj1, &lj2, &lj3, &sp_lj, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &lj1, &lj2, &lj3, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, @@ -154,6 +143,7 @@ void LJCubicT::loop(const bool _eflag, const bool _vflag) { &ainum, &nbor_pitch, &this->_threads_per_atom); } this->time_pair.stop(); + return GX; } template class LJCubic; diff --git a/lib/gpu/lal_lj_cubic.cu b/lib/gpu/lal_lj_cubic.cu index f93013fe75..a91326d521 100644 --- a/lib/gpu/lal_lj_cubic.cu +++ b/lib/gpu/lal_lj_cubic.cu @@ -46,16 +46,19 @@ __kernel void k_lj_cubic(const __global numtyp4 *restrict x_, int tid, ii, offset; atom_info(t_per_atom,ii,tid,offset); - acctyp energy=(acctyp)0; + int n_stride; + local_allocate_store_pair(); + acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { numtyp e; if (rsq <= lj2[mtype].x) e = r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y); @@ -106,7 +109,7 @@ __kernel void k_lj_cubic(const __global numtyp4 *restrict x_, e = lj2[mtype].w*(_PHIS + _DPHIDS*t - _A3*t*t*t/6.0); energy+=factor_lj*e; } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -117,9 +120,9 @@ __kernel void k_lj_cubic(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } __kernel void k_lj_cubic_fast(const __global numtyp4 *restrict x_, @@ -140,27 +143,30 @@ __kernel void k_lj_cubic_fast(const __global numtyp4 *restrict x_, __local numtyp4 lj2[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp2 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_pair(); + if (tid<4) sp_lj[tid]=sp_lj_in[tid]; if (tid0) + if (EVFLAG && eflag) lj3[tid]=lj3_in[tid]; } - acctyp energy=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } __syncthreads(); if (ii0) { + if (EVFLAG && eflag) { numtyp e; if (rsq <= lj2[mtype].x) e = r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y); @@ -211,7 +217,7 @@ __kernel void k_lj_cubic_fast(const __global numtyp4 *restrict x_, e = lj2[mtype].w*(_PHIS + _DPHIDS*t - _A3*t*t*t/6.0); energy+=factor_lj*e; } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -222,8 +228,8 @@ __kernel void k_lj_cubic_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } diff --git a/lib/gpu/lal_lj_cubic.h b/lib/gpu/lal_lj_cubic.h index 9578ca27e4..a37044b279 100644 --- a/lib/gpu/lal_lj_cubic.h +++ b/lib/gpu/lal_lj_cubic.h @@ -73,7 +73,7 @@ class LJCubic : public BaseAtomic { private: bool _allocated; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_lj_cubic_ext.cpp b/lib/gpu/lal_lj_cubic_ext.cpp index f02ce0f184..2f8ebac37b 100644 --- a/lib/gpu/lal_lj_cubic_ext.cpp +++ b/lib/gpu/lal_lj_cubic_ext.cpp @@ -58,7 +58,7 @@ int ljcb_gpu_init(const int ntypes, double **cutsq, double **cut_inner_sq, if (world_me==0) init_ok=LJCubicLMF.init(ntypes, cutsq, cut_inner_sq, cut_inner, sigma, epsilon, host_lj1, host_lj2, host_lj3, host_lj4, - special_lj, inum, nall, 300, maxspecial, + special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); LJCubicLMF.device->world_barrier(); @@ -77,7 +77,7 @@ int ljcb_gpu_init(const int ntypes, double **cutsq, double **cut_inner_sq, if (gpu_rank==i && world_me!=0) init_ok=LJCubicLMF.init(ntypes, cutsq, cut_inner_sq, cut_inner, sigma, epsilon, host_lj1, host_lj2, host_lj3, host_lj4, - special_lj, inum, nall, 300, maxspecial, + special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); LJCubicLMF.device->gpu_barrier(); diff --git a/lib/gpu/lal_lj_dsf.cpp b/lib/gpu/lal_lj_dsf.cpp index b888f33f00..d41aa13deb 100644 --- a/lib/gpu/lal_lj_dsf.cpp +++ b/lib/gpu/lal_lj_dsf.cpp @@ -125,20 +125,9 @@ double LJDSFT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void LJDSFT::loop(const bool _eflag, const bool _vflag) { +int LJDSFT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -146,8 +135,8 @@ void LJDSFT::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->atom->q, @@ -163,6 +152,7 @@ void LJDSFT::loop(const bool _eflag, const bool _vflag) { &this->_threads_per_atom); } this->time_pair.stop(); + return GX; } template class LJDSF; diff --git a/lib/gpu/lal_lj_dsf.cu b/lib/gpu/lal_lj_dsf.cu index c1bb197148..5beedb0bbb 100644 --- a/lib/gpu/lal_lj_dsf.cu +++ b/lib/gpu/lal_lj_dsf.cu @@ -50,6 +50,9 @@ __kernel void k_lj_dsf(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_lj[8]; + int n_stride; + local_allocate_store_charge(); + sp_lj[0]=sp_lj_in[0]; sp_lj[1]=sp_lj_in[1]; sp_lj[2]=sp_lj_in[2]; @@ -59,18 +62,18 @@ __kernel void k_lj_dsf(const __global numtyp4 *restrict x_, sp_lj[6]=sp_lj_in[6]; sp_lj[7]=sp_lj_in[7]; - acctyp energy=(acctyp)0; - acctyp e_coul=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, e_coul, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + e_coul=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { acctyp e_self = -((acctyp)0.5*e_shift + alpha/MY_PIS) * qtmp*qtmp*qqrd2e/(acctyp)t_per_atom; e_coul += (acctyp)2.0*e_self; @@ -130,7 +133,7 @@ __kernel void k_lj_dsf(const __global numtyp4 *restrict x_, f.y+=dely*force; f.z+=delz*force; - if (eflag>0) { + if (EVFLAG && eflag) { if (rsq < cut_coulsq) { numtyp e=prefactor*(erfcc-r*e_shift-rsq*f_shift-factor_coul); e_coul += e; @@ -140,7 +143,7 @@ __kernel void k_lj_dsf(const __global numtyp4 *restrict x_, energy+=factor_lj*(e-lj3[mtype].z); } } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -151,9 +154,9 @@ __kernel void k_lj_dsf(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } __kernel void k_lj_dsf_fast(const __global numtyp4 *restrict x_, @@ -176,28 +179,31 @@ __kernel void k_lj_dsf_fast(const __global numtyp4 *restrict x_, __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[8]; + int n_stride; + local_allocate_store_charge(); + if (tid<8) sp_lj[tid]=sp_lj_in[tid]; if (tid0) + if (EVFLAG && eflag) lj3[tid]=lj3_in[tid]; } - acctyp energy=(acctyp)0; - acctyp e_coul=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, e_coul, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + e_coul=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } __syncthreads(); if (ii0) { + if (EVFLAG && eflag) { acctyp e_self = -((acctyp)0.5*e_shift + alpha/MY_PIS) * qtmp*qtmp*qqrd2e/(acctyp)t_per_atom; e_coul += (acctyp)2.0*e_self; @@ -257,7 +263,7 @@ __kernel void k_lj_dsf_fast(const __global numtyp4 *restrict x_, f.y+=dely*force; f.z+=delz*force; - if (eflag>0) { + if (EVFLAG && eflag) { if (rsq < cut_coulsq) { numtyp e=prefactor*(erfcc-r*e_shift-rsq*f_shift-factor_coul); e_coul += e; @@ -267,7 +273,7 @@ __kernel void k_lj_dsf_fast(const __global numtyp4 *restrict x_, energy+=factor_lj*(e-lj3[mtype].z); } } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -278,8 +284,7 @@ __kernel void k_lj_dsf_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } - diff --git a/lib/gpu/lal_lj_dsf.h b/lib/gpu/lal_lj_dsf.h index b176e087db..b303285e9c 100644 --- a/lib/gpu/lal_lj_dsf.h +++ b/lib/gpu/lal_lj_dsf.h @@ -77,7 +77,7 @@ class LJDSF : public BaseCharge { private: bool _allocated; numtyp _e_shift, _f_shift, _alpha, _cut_coulsq; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_lj_dsf_ext.cpp b/lib/gpu/lal_lj_dsf_ext.cpp index 6d53896a11..e70059261c 100644 --- a/lib/gpu/lal_lj_dsf_ext.cpp +++ b/lib/gpu/lal_lj_dsf_ext.cpp @@ -59,7 +59,7 @@ int ljd_gpu_init(const int ntypes, double **cutsq, double **host_lj1, int init_ok=0; if (world_me==0) init_ok=LJDMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, - host_lj4, offset, special_lj, inum, nall, 300, + host_lj4, offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_special_coul, qqrd2e, e_shift, f_shift, alpha); @@ -79,7 +79,7 @@ int ljd_gpu_init(const int ntypes, double **cutsq, double **host_lj1, } if (gpu_rank==i && world_me!=0) init_ok=LJDMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4, - offset, special_lj, inum, nall, 300, maxspecial, + offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_special_coul, qqrd2e, e_shift, f_shift, alpha); diff --git a/lib/gpu/lal_lj_expand.cpp b/lib/gpu/lal_lj_expand.cpp index 1c58cecfae..3d9e526d0c 100644 --- a/lib/gpu/lal_lj_expand.cpp +++ b/lib/gpu/lal_lj_expand.cpp @@ -133,20 +133,9 @@ double LJExpandT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void LJExpandT::loop(const bool _eflag, const bool _vflag) { +int LJExpandT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -154,8 +143,8 @@ void LJExpandT::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, @@ -168,6 +157,7 @@ void LJExpandT::loop(const bool _eflag, const bool _vflag) { &ainum, &nbor_pitch, &this->_threads_per_atom); } this->time_pair.stop(); + return GX; } template class LJExpand; diff --git a/lib/gpu/lal_lj_expand.cu b/lib/gpu/lal_lj_expand.cu index 46ed9e2a31..2eff2cd89b 100644 --- a/lib/gpu/lal_lj_expand.cu +++ b/lib/gpu/lal_lj_expand.cu @@ -41,22 +41,25 @@ __kernel void k_lj_expand(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_pair(); + sp_lj[0]=sp_lj_in[0]; sp_lj[1]=sp_lj_in[1]; sp_lj[2]=sp_lj_in[2]; sp_lj[3]=sp_lj_in[3]; - acctyp energy=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y); energy+=factor_lj*(e-lj3[mtype].z); } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -108,9 +111,9 @@ __kernel void k_lj_expand(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } __kernel void k_lj_expand_fast(const __global numtyp4 *restrict x_, @@ -129,27 +132,30 @@ __kernel void k_lj_expand_fast(const __global numtyp4 *restrict x_, __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_pair(); + if (tid<4) sp_lj[tid]=sp_lj_in[tid]; if (tid0) + if (EVFLAG && eflag) lj3[tid]=lj3_in[tid]; } - acctyp energy=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(numtyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } __syncthreads(); if (ii0) { + if (EVFLAG && eflag) { numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y); energy+=factor_lj*(e-lj3[mtype].z); } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -201,8 +207,8 @@ __kernel void k_lj_expand_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } diff --git a/lib/gpu/lal_lj_expand.h b/lib/gpu/lal_lj_expand.h index 2560d166c7..94448a871d 100644 --- a/lib/gpu/lal_lj_expand.h +++ b/lib/gpu/lal_lj_expand.h @@ -76,7 +76,7 @@ class LJExpand : public BaseAtomic { private: bool _allocated; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_lj_expand_coul_long.cpp b/lib/gpu/lal_lj_expand_coul_long.cpp index 3e5e00ef6a..41c2ff6229 100644 --- a/lib/gpu/lal_lj_expand_coul_long.cpp +++ b/lib/gpu/lal_lj_expand_coul_long.cpp @@ -140,20 +140,9 @@ double LJExpandCoulLongT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void LJExpandCoulLongT::loop(const bool _eflag, const bool _vflag) { +int LJExpandCoulLongT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -161,8 +150,8 @@ void LJExpandCoulLongT::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->atom->q, @@ -178,6 +167,7 @@ void LJExpandCoulLongT::loop(const bool _eflag, const bool _vflag) { &_qqrd2e, &_g_ewald, &this->_threads_per_atom); } this->time_pair.stop(); + return GX; } template class LJExpandCoulLong; diff --git a/lib/gpu/lal_lj_expand_coul_long.cu b/lib/gpu/lal_lj_expand_coul_long.cu index 0f0fe4c2fb..abb3d5ca3f 100644 --- a/lib/gpu/lal_lj_expand_coul_long.cu +++ b/lib/gpu/lal_lj_expand_coul_long.cu @@ -47,6 +47,9 @@ __kernel void k_lj_expand_coul_long(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_lj[8]; + int n_stride; + local_allocate_store_charge(); + sp_lj[0]=sp_lj_in[0]; sp_lj[1]=sp_lj_in[1]; sp_lj[2]=sp_lj_in[2]; @@ -56,18 +59,18 @@ __kernel void k_lj_expand_coul_long(const __global numtyp4 *restrict x_, sp_lj[6]=sp_lj_in[6]; sp_lj[7]=sp_lj_in[7]; - acctyp energy=(acctyp)0; - acctyp e_coul=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, e_coul, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + e_coul=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { if (rsq < cut_coulsq) e_coul += prefactor*(_erfc-factor_coul); if (rsq < lj1[mtype].w) { @@ -133,7 +136,7 @@ __kernel void k_lj_expand_coul_long(const __global numtyp4 *restrict x_, energy+=factor_lj*(e-lj3[mtype].z); } } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -144,9 +147,9 @@ __kernel void k_lj_expand_coul_long(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } __kernel void k_lj_expand_coul_long_fast(const __global numtyp4 *restrict x_, @@ -168,6 +171,9 @@ __kernel void k_lj_expand_coul_long_fast(const __global numtyp4 *restrict x_, __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[8]; + int n_stride; + local_allocate_store_charge(); + if (tid<8) sp_lj[tid]=sp_lj_in[tid]; if (tid0) { + if (EVFLAG && eflag) { if (rsq < cut_coulsq) e_coul += prefactor*(_erfc-factor_coul); if (rsq < lj1[mtype].w) { @@ -254,7 +260,7 @@ __kernel void k_lj_expand_coul_long_fast(const __global numtyp4 *restrict x_, energy+=factor_lj*(e-lj3[mtype].z); } } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -265,8 +271,8 @@ __kernel void k_lj_expand_coul_long_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } diff --git a/lib/gpu/lal_lj_expand_coul_long.h b/lib/gpu/lal_lj_expand_coul_long.h index 404a36e5bc..44f7aff3fe 100644 --- a/lib/gpu/lal_lj_expand_coul_long.h +++ b/lib/gpu/lal_lj_expand_coul_long.h @@ -80,7 +80,7 @@ class LJExpandCoulLong : public BaseCharge { private: bool _allocated; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_lj_expand_coul_long_ext.cpp b/lib/gpu/lal_lj_expand_coul_long_ext.cpp index 3ff1bef701..e5506dd7aa 100644 --- a/lib/gpu/lal_lj_expand_coul_long_ext.cpp +++ b/lib/gpu/lal_lj_expand_coul_long_ext.cpp @@ -58,7 +58,7 @@ int ljecl_gpu_init(const int ntypes, double **cutsq, double **host_lj1, int init_ok=0; if (world_me==0) init_ok=LJECLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4, - offset, shift, special_lj, inum, nall, 300, maxspecial, + offset, shift, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_special_coul, qqrd2e, g_ewald); @@ -77,7 +77,7 @@ int ljecl_gpu_init(const int ntypes, double **cutsq, double **host_lj1, } if (gpu_rank==i && world_me!=0) init_ok=LJECLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4, - offset, shift, special_lj, inum, nall, 300, maxspecial, + offset, shift, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_special_coul, qqrd2e, g_ewald); diff --git a/lib/gpu/lal_lj_expand_ext.cpp b/lib/gpu/lal_lj_expand_ext.cpp index 603e425d3f..02decf2712 100644 --- a/lib/gpu/lal_lj_expand_ext.cpp +++ b/lib/gpu/lal_lj_expand_ext.cpp @@ -56,7 +56,7 @@ int lje_gpu_init(const int ntypes, double **cutsq, double **host_lj1, int init_ok=0; if (world_me==0) init_ok=LJEMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, - host_lj4, offset, shift, special_lj, inum, nall, 300, + host_lj4, offset, shift, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); LJEMF.device->world_barrier(); @@ -74,7 +74,7 @@ int lje_gpu_init(const int ntypes, double **cutsq, double **host_lj1, } if (gpu_rank==i && world_me!=0) init_ok=LJEMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4, - offset, shift, special_lj, inum, nall, 300, maxspecial, + offset, shift, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split,screen); LJEMF.device->world_barrier(); diff --git a/lib/gpu/lal_lj_ext.cpp b/lib/gpu/lal_lj_ext.cpp index 124cf46c8c..fa00fc4f64 100644 --- a/lib/gpu/lal_lj_ext.cpp +++ b/lib/gpu/lal_lj_ext.cpp @@ -55,7 +55,7 @@ int ljl_gpu_init(const int ntypes, double **cutsq, double **host_lj1, int init_ok=0; if (world_me==0) init_ok=LJLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, - host_lj4, offset, special_lj, inum, nall, 300, + host_lj4, offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); LJLMF.device->world_barrier(); @@ -73,7 +73,7 @@ int ljl_gpu_init(const int ntypes, double **cutsq, double **host_lj1, } if (gpu_rank==i && world_me!=0) init_ok=LJLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4, - offset, special_lj, inum, nall, 300, maxspecial, + offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); LJLMF.device->gpu_barrier(); diff --git a/lib/gpu/lal_lj_gromacs.cpp b/lib/gpu/lal_lj_gromacs.cpp index 0563151ddd..8a385ece6b 100644 --- a/lib/gpu/lal_lj_gromacs.cpp +++ b/lib/gpu/lal_lj_gromacs.cpp @@ -121,20 +121,9 @@ double LJGROMACST::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void LJGROMACST::loop(const bool _eflag, const bool _vflag) { +int LJGROMACST::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -142,8 +131,8 @@ void LJGROMACST::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &ljsw, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &ljsw, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, @@ -159,6 +148,7 @@ void LJGROMACST::loop(const bool _eflag, const bool _vflag) { &this->_threads_per_atom); } this->time_pair.stop(); + return GX; } template class LJGROMACS; diff --git a/lib/gpu/lal_lj_gromacs.cu b/lib/gpu/lal_lj_gromacs.cu index 21381bef30..4117cc1440 100644 --- a/lib/gpu/lal_lj_gromacs.cu +++ b/lib/gpu/lal_lj_gromacs.cu @@ -42,21 +42,24 @@ __kernel void k_lj_gromacs(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_pair(); + sp_lj[0]=sp_lj_in[0]; sp_lj[1]=sp_lj_in[1]; sp_lj[2]=sp_lj_in[2]; sp_lj[3]=sp_lj_in[3]; - acctyp energy=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y); e += lj3[mtype].w; if (rsq > lj1[mtype].w) { @@ -108,7 +111,7 @@ __kernel void k_lj_gromacs(const __global numtyp4 *restrict x_, } energy+=factor_lj*e; } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -119,9 +122,9 @@ __kernel void k_lj_gromacs(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } __kernel void k_lj_gromacs_fast(const __global numtyp4 *restrict x_, @@ -142,6 +145,9 @@ __kernel void k_lj_gromacs_fast(const __global numtyp4 *restrict x_, __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp4 ljsw[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_pair(); + if (tid<4) sp_lj[tid]=sp_lj_in[tid]; if (tid0) { + if (EVFLAG && eflag) { numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y); e += lj3[mtype].w; if (rsq > lj1[mtype].w) { @@ -213,7 +219,7 @@ __kernel void k_lj_gromacs_fast(const __global numtyp4 *restrict x_, } energy+=factor_lj*e; } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -224,8 +230,7 @@ __kernel void k_lj_gromacs_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } - diff --git a/lib/gpu/lal_lj_gromacs.h b/lib/gpu/lal_lj_gromacs.h index 3dec13c6d7..8fedaf07a1 100644 --- a/lib/gpu/lal_lj_gromacs.h +++ b/lib/gpu/lal_lj_gromacs.h @@ -76,7 +76,7 @@ class LJGROMACS : public BaseAtomic { private: bool _allocated; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_lj_gromacs_ext.cpp b/lib/gpu/lal_lj_gromacs_ext.cpp index 99d32ab09a..19d1d12513 100644 --- a/lib/gpu/lal_lj_gromacs_ext.cpp +++ b/lib/gpu/lal_lj_gromacs_ext.cpp @@ -58,7 +58,7 @@ int ljgrm_gpu_init(const int ntypes, double **cutsq, double **host_lj1, int init_ok=0; if (world_me==0) LJGRMMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4, - special_lj, inum, nall, 300, maxspecial, cell_size, + special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_ljsw1, host_ljsw2, host_ljsw3, host_ljsw4, host_ljsw5, cut_inner, cut_inner_sq); @@ -77,7 +77,7 @@ int ljgrm_gpu_init(const int ntypes, double **cutsq, double **host_lj1, } if (gpu_rank==i && world_me!=0) init_ok=LJGRMMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4, - special_lj, inum, nall, 300, maxspecial, cell_size, + special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_ljsw1, host_ljsw2, host_ljsw3, host_ljsw4, host_ljsw5, cut_inner, cut_inner_sq); diff --git a/lib/gpu/lal_lj_sdk.cpp b/lib/gpu/lal_lj_sdk.cpp index c6a282576c..0da094c953 100644 --- a/lib/gpu/lal_lj_sdk.cpp +++ b/lib/gpu/lal_lj_sdk.cpp @@ -113,20 +113,9 @@ double CGCMMT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void CGCMMT::loop(const bool _eflag, const bool _vflag) { +int CGCMMT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -134,8 +123,8 @@ void CGCMMT::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, @@ -149,6 +138,7 @@ void CGCMMT::loop(const bool _eflag, const bool _vflag) { &nbor_pitch, &this->_threads_per_atom); } this->time_pair.stop(); + return GX; } template class CGCMM; diff --git a/lib/gpu/lal_lj_sdk.cu b/lib/gpu/lal_lj_sdk.cu index 249b29a4b2..1bd9a93d5e 100644 --- a/lib/gpu/lal_lj_sdk.cu +++ b/lib/gpu/lal_lj_sdk.cu @@ -39,22 +39,25 @@ __kernel void k_lj_sdk(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_pair(); + sp_lj[0]=sp_lj_in[0]; sp_lj[1]=sp_lj_in[1]; sp_lj[2]=sp_lj_in[2]; sp_lj[3]=sp_lj_in[3]; - acctyp energy=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) + if (EVFLAG && eflag) energy += factor_lj*inv1*(lj3[mtype].x*inv2-lj3[mtype].y)- lj3[mtype].z; - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -111,9 +114,9 @@ __kernel void k_lj_sdk(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } __kernel void k_lj_sdk_fast(const __global numtyp4 *restrict x_, @@ -132,27 +135,30 @@ __kernel void k_lj_sdk_fast(const __global numtyp4 *restrict x_, __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_pair(); + if (tid<4) sp_lj[tid]=sp_lj_in[tid]; if (tid0) + if (EVFLAG && eflag) lj3[tid]=lj3_in[tid]; } - acctyp energy=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } __syncthreads(); if (ii0) + if (EVFLAG && eflag) energy += factor_lj*inv1*(lj3[mtype].x*inv2-lj3[mtype].y)- lj3[mtype].z; - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -209,8 +215,7 @@ __kernel void k_lj_sdk_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } - diff --git a/lib/gpu/lal_lj_sdk.h b/lib/gpu/lal_lj_sdk.h index fc50756a3f..043bafdda8 100644 --- a/lib/gpu/lal_lj_sdk.h +++ b/lib/gpu/lal_lj_sdk.h @@ -71,7 +71,7 @@ class CGCMM : public BaseAtomic { private: bool _allocated; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_lj_sdk_ext.cpp b/lib/gpu/lal_lj_sdk_ext.cpp index de0c5fef4f..4497233861 100644 --- a/lib/gpu/lal_lj_sdk_ext.cpp +++ b/lib/gpu/lal_lj_sdk_ext.cpp @@ -56,7 +56,7 @@ int sdk_gpu_init(const int ntypes, double **cutsq, int **cg_types, int init_ok=0; if (world_me==0) init_ok=CMMMF.init(ntypes,cutsq,cg_types,host_lj1,host_lj2,host_lj3, - host_lj4, offset, special_lj, inum, nall, 300, + host_lj4, offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); CMMMF.device->world_barrier(); @@ -74,7 +74,7 @@ int sdk_gpu_init(const int ntypes, double **cutsq, int **cg_types, } if (gpu_rank==i && world_me!=0) init_ok=CMMMF.init(ntypes,cutsq,cg_types,host_lj1,host_lj2,host_lj3, - host_lj4, offset, special_lj, inum, nall, 300, + host_lj4, offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); CMMMF.device->gpu_barrier(); diff --git a/lib/gpu/lal_lj_sdk_long.cpp b/lib/gpu/lal_lj_sdk_long.cpp index 74dbfc40e3..d78e8d84da 100644 --- a/lib/gpu/lal_lj_sdk_long.cpp +++ b/lib/gpu/lal_lj_sdk_long.cpp @@ -124,20 +124,9 @@ double CGCMMLongT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void CGCMMLongT::loop(const bool _eflag, const bool _vflag) { +int CGCMMLongT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -145,8 +134,8 @@ void CGCMMLongT::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->atom->q, @@ -161,6 +150,7 @@ void CGCMMLongT::loop(const bool _eflag, const bool _vflag) { &_qqrd2e, &_g_ewald, &this->_threads_per_atom); } this->time_pair.stop(); + return GX; } template class CGCMMLong; diff --git a/lib/gpu/lal_lj_sdk_long.cu b/lib/gpu/lal_lj_sdk_long.cu index 6dd1829c71..3972ed2076 100644 --- a/lib/gpu/lal_lj_sdk_long.cu +++ b/lib/gpu/lal_lj_sdk_long.cu @@ -47,6 +47,9 @@ __kernel void k_lj_sdk_long(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_lj[8]; + int n_stride; + local_allocate_store_charge(); + sp_lj[0]=sp_lj_in[0]; sp_lj[1]=sp_lj_in[1]; sp_lj[2]=sp_lj_in[2]; @@ -56,18 +59,18 @@ __kernel void k_lj_sdk_long(const __global numtyp4 *restrict x_, sp_lj[6]=sp_lj_in[6]; sp_lj[7]=sp_lj_in[7]; - acctyp energy=(acctyp)0; - acctyp e_coul=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, e_coul, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + e_coul=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { if (rsq < cut_coulsq) e_coul += prefactor*(_erfc-factor_coul); if (rsq < lj1[mtype].y) { @@ -138,7 +141,7 @@ __kernel void k_lj_sdk_long(const __global numtyp4 *restrict x_, lj3[mtype].w; } } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -149,9 +152,9 @@ __kernel void k_lj_sdk_long(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } __kernel void k_lj_sdk_long_fast(const __global numtyp4 *restrict x_, @@ -173,6 +176,9 @@ __kernel void k_lj_sdk_long_fast(const __global numtyp4 *restrict x_, __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[8]; + int n_stride; + local_allocate_store_charge(); + if (tid<8) sp_lj[tid]=sp_lj_in[tid]; if (tid0) { + if (EVFLAG && eflag) { if (rsq < cut_coulsq) e_coul += prefactor*(_erfc-factor_coul); if (rsq < lj1[mtype].y) { @@ -264,7 +270,7 @@ __kernel void k_lj_sdk_long_fast(const __global numtyp4 *restrict x_, lj3[mtype].w; } } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -275,8 +281,7 @@ __kernel void k_lj_sdk_long_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } - diff --git a/lib/gpu/lal_lj_sdk_long.h b/lib/gpu/lal_lj_sdk_long.h index 608488bd30..102b007b59 100644 --- a/lib/gpu/lal_lj_sdk_long.h +++ b/lib/gpu/lal_lj_sdk_long.h @@ -75,7 +75,7 @@ class CGCMMLong : public BaseCharge { private: bool _allocated; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_lj_sdk_long_ext.cpp b/lib/gpu/lal_lj_sdk_long_ext.cpp index f293487282..3170ac8b52 100644 --- a/lib/gpu/lal_lj_sdk_long_ext.cpp +++ b/lib/gpu/lal_lj_sdk_long_ext.cpp @@ -58,7 +58,7 @@ int sdkl_gpu_init(const int ntypes, double **cutsq, int **cg_type, int init_ok=0; if (world_me==0) init_ok=CMMLMF.init(ntypes, cutsq, cg_type, host_lj1, host_lj2, host_lj3, - host_lj4, offset, special_lj, inum, nall, 300, + host_lj4, offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_special_coul, qqrd2e,g_ewald); @@ -77,7 +77,7 @@ int sdkl_gpu_init(const int ntypes, double **cutsq, int **cg_type, } if (gpu_rank==i && world_me!=0) init_ok=CMMLMF.init(ntypes, cutsq, cg_type, host_lj1, host_lj2, host_lj3, - host_lj4, offset, special_lj, inum, nall, 300, + host_lj4, offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_special_coul, qqrd2e, g_ewald); diff --git a/lib/gpu/lal_lj_tip4p_long.cpp b/lib/gpu/lal_lj_tip4p_long.cpp index 1f3b32248c..66477d1fb4 100644 --- a/lib/gpu/lal_lj_tip4p_long.cpp +++ b/lib/gpu/lal_lj_tip4p_long.cpp @@ -65,6 +65,12 @@ int LJTIP4PLongT::init(const int ntypes, k_pair_distrib.set_function(*this->pair_program,"k_lj_tip4p_long_distrib"); k_pair_reneigh.set_function(*this->pair_program,"k_lj_tip4p_reneigh"); k_pair_newsite.set_function(*this->pair_program,"k_lj_tip4p_newsite"); + #if defined(LAL_OCL_EV_JIT) + k_pair_distrib_noev.set_function(*this->pair_program_noev, + "k_lj_tip4p_long_distrib"); + #else + k_pair_dt_sel = &k_pair_distrib; + #endif TypeH = tH; TypeO = tO; @@ -151,6 +157,9 @@ void LJTIP4PLongT::clear() { k_pair_distrib.clear(); k_pair_reneigh.clear(); k_pair_newsite.clear(); + #if defined(LAL_OCL_EV_JIT) + k_pair_distrib_noev.clear(); + #endif this->clear_atomic(); } @@ -164,19 +173,9 @@ double LJTIP4PLongT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void LJTIP4PLongT::loop(const bool _eflag, const bool _vflag) { +int LJTIP4PLongT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; int ainum=this->ans->inum(); const int nall = this->atom->nall(); @@ -210,8 +209,8 @@ void LJTIP4PLongT::loop(const bool _eflag, const bool _vflag) { this->ansO.zero(); this->device->gpu->sync(); if(shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &_lj_types, &sp_lj, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &_lj_types, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, @@ -228,12 +227,19 @@ void LJTIP4PLongT::loop(const bool _eflag, const bool _vflag) { &this->atom->q, &cutsq, &_qqrd2e, &_g_ewald, &cut_coulsq, &cut_coulsqplus, &this->ansO); } + #if defined(LAL_OCL_EV_JIT) + if (eflag || vflag) k_pair_dt_sel = &k_pair_distrib; + else k_pair_dt_sel = &k_pair_distrib_noev; + #endif + GX=static_cast(ceil(static_cast(this->ans->inum())/BX)); - this->k_pair_distrib.set_size(GX,BX); - this->k_pair_distrib.run(&this->atom->x, &this->ans->force, &this->ans->engv, - &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, - &hneight, &m, &TypeO, &TypeH, &alpha,&this->atom->q, &this->ansO); + k_pair_dt_sel->set_size(GX,BX); + k_pair_dt_sel->run(&this->atom->x, &this->ans->force, &this->ans->engv, + &eflag, &vflag, &ainum, &nbor_pitch, + &this->_threads_per_atom, &hneight, &m, &TypeO, &TypeH, + &alpha,&this->atom->q, &this->ansO); this->time_pair.stop(); + return GX; } @@ -269,22 +275,26 @@ void LJTIP4PLongT::copy_relations_data(int n, tagint *tag, int *map_array, } } - - - // --------------------------------------------------------------------------- // Copy nbor list from host if necessary and then calculate forces, virials,.. // --------------------------------------------------------------------------- template void LJTIP4PLongT::compute(const int f_ago, const int inum_full, - const int nall, double **host_x, int *host_type, - int *ilist, int *numj, int **firstneigh, - const bool eflag, const bool vflag, - const bool eatom, const bool vatom, - int &host_start, const double cpu_time, - bool &success, double *host_q, - const int nlocal, double *boxlo, double *prd) { + const int nall, double **host_x, int *host_type, + int *ilist, int *numj, int **firstneigh, + const bool eflag_in, const bool vflag_in, + const bool eatom, const bool vatom, + int &host_start, const double cpu_time, + bool &success, double *host_q, + const int nlocal, double *boxlo, double *prd) { this->acc_timers(); + int eflag, vflag; + if (eflag_in) eflag=2; + else eflag=0; + if (vflag_in) vflag=2; + else vflag=0; + + this->set_kernel(eflag,vflag); if (inum_full==0) { host_start=0; // Make sure textures are correct if realloc by a different hybrid style @@ -315,7 +325,7 @@ void LJTIP4PLongT::compute(const int f_ago, const int inum_full, t_ago = ago; loop(eflag,vflag); - this->ans->copy_answers(eflag,vflag,eatom,vatom,ilist); + this->ans->copy_answers(eflag_in,vflag_in,eatom,vatom,ilist,inum); this->device->add_ans_object(this->ans); this->hd_balancer.stop_timer(); } @@ -325,16 +335,23 @@ void LJTIP4PLongT::compute(const int f_ago, const int inum_full, // --------------------------------------------------------------------------- template int** LJTIP4PLongT::compute(const int ago, const int inum_full, - const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, tagint *tag, - int *map_array, int map_size, int *sametag, int max_same, - int **nspecial, tagint **special, const bool eflag, - const bool vflag, const bool eatom, - const bool vatom, int &host_start, - int **ilist, int **jnum, - const double cpu_time, bool &success, - double *host_q, double *boxlo, double *prd) { + const int nall, double **host_x, int *host_type, + double *sublo, double *subhi, tagint *tag, + int *map_array, int map_size, int *sametag, + int max_same, int **nspecial, tagint **special, + const bool eflag_in, const bool vflag_in, + const bool eatom, const bool vatom, + int &host_start, int **ilist, int **jnum, + const double cpu_time, bool &success, + double *host_q, double *boxlo, double *prd) { this->acc_timers(); + int eflag, vflag; + if (eflag_in) eflag=2; + else eflag=0; + if (vflag_in) vflag=2; + else vflag=0; + + this->set_kernel(eflag,vflag); if (inum_full==0) { host_start=0; // Make sure textures are correct if realloc by a different hybrid style @@ -373,7 +390,7 @@ int** LJTIP4PLongT::compute(const int ago, const int inum_full, t_ago = ago; loop(eflag,vflag); - this->ans->copy_answers(eflag,vflag,eatom,vatom); + this->ans->copy_answers(eflag_in,vflag_in,eatom,vatom,inum); this->device->add_ans_object(this->ans); this->hd_balancer.stop_timer(); diff --git a/lib/gpu/lal_lj_tip4p_long.cu b/lib/gpu/lal_lj_tip4p_long.cu index 782ae43662..bd900d9244 100644 --- a/lib/gpu/lal_lj_tip4p_long.cu +++ b/lib/gpu/lal_lj_tip4p_long.cu @@ -129,7 +129,7 @@ __kernel void k_lj_tip4p_long_distrib(const __global numtyp4 *restrict x_, f.x += fM.x * (acctyp)0.5 * alpha; f.y += fM.y * (acctyp)0.5 * alpha; f.z += fM.z * (acctyp)0.5 * alpha; - if (vflag > 0) { + if (EVFLAG && vflag) { vM = ansO[inum +iO]; engv[inum*engv_iter + i] += vM.x * (acctyp)0.5 * alpha; engv_iter++; engv[inum*engv_iter + i] += vM.y * (acctyp)0.5 * alpha; engv_iter++; @@ -147,13 +147,13 @@ __kernel void k_lj_tip4p_long_distrib(const __global numtyp4 *restrict x_, f.x += fM.x * (acctyp)(1 - alpha); f.y += fM.y * (acctyp)(1 - alpha); f.z += fM.z * (acctyp)(1 - alpha); - if (eflag > 0) { + if (EVFLAG && eflag) { eM = engv[i+inum]; engv[inum+i] = eM*(acctyp)(1 - alpha); if (iH1 < inum) engv[inum+iH1] += eM * (acctyp)0.5 * alpha; if (iH2 < inum) engv[inum+iH2] += eM * (acctyp)0.5 * alpha; } - if (vflag > 0) { + if (EVFLAG && vflag) { vM = ansO[inum + i]; engv[inum*engv_iter + i] += vM.x * (acctyp)(1 - alpha); engv_iter++; engv[inum*engv_iter + i] += vM.y * (acctyp)(1 - alpha); engv_iter++; @@ -276,22 +276,27 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_, int tid, ii, offset; atom_info(t_per_atom,ii,tid,offset); - acctyp energy = (acctyp)0; - acctyp e_coul = (acctyp)0; + int n_stride; + local_allocate_store_charge(); + acctyp4 f, fO; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; fO.x=(acctyp)0; fO.y=(acctyp)0; fO.z=(acctyp)0; - acctyp virial[6],vO[6]; - for (int i=0; i<6; i++) { - virial[i]=(acctyp)0; - vO[i]=(acctyp)0; + acctyp energy, e_coul, virial[6], vO[6]; + if (EVFLAG) { + energy = (acctyp)0; + e_coul = (acctyp)0; + for (int i=0; i<6; i++) { + virial[i]=(acctyp)0; + vO[i]=(acctyp)0; + } } + int i; if (ii0) { + if (EVFLAG && eflag) { numtyp e = r6inv * (lj3[mtype].x*r6inv-lj3[mtype].y); energy += factor_lj * (e - lj3[mtype].z); } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*forcelj; virial[1] += dely*dely*forcelj; virial[2] += delz*delz*forcelj; @@ -396,10 +401,10 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_, fO.z += delz * force_coul; fO.w += 0; } - if (eflag>0) { + if (EVFLAG && eflag) { e_coul += prefactor*(_erfc-factor_coul); } - if (vflag>0) { + if (EVFLAG && vflag) { acctyp4 fd; fd.x = delx*force_coul; fd.y = dely*force_coul; @@ -489,10 +494,10 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_, f.y += fd.y; f.z += fd.z; - if (eflag>0) { + if (EVFLAG && eflag) { e_coul += prefactor*(_erfc-factor_coul) * (acctyp)0.5 * alpha; } - if (vflag>0) { + if (EVFLAG && vflag) { numtyp4 xH1; fetch4(xH1,iH1,pos_tex); numtyp4 xH2; fetch4(xH2,iH2,pos_tex); numtyp4 xO; fetch4(xO,iO,pos_tex); @@ -508,62 +513,64 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_, } } // if cut_coulsqplus } // for nbor - if (t_per_atom>1) { -#if (ARCH < 300) - __local acctyp red_acc[6][BLOCK_PAIR]; - red_acc[0][tid]=fO.x; - red_acc[1][tid]=fO.y; - red_acc[2][tid]=fO.z; - red_acc[3][tid]=fO.w; + } // if ii + if (t_per_atom>1) { +#if (SHUFFLE_AVAIL == 0) + red_acc[0][tid]=fO.x; + red_acc[1][tid]=fO.y; + red_acc[2][tid]=fO.z; + red_acc[3][tid]=fO.w; + for (unsigned int s=t_per_atom/2; s>0; s>>=1) { + simdsync(); + if (offset < s) { + for (int r=0; r<4; r++) + red_acc[r][tid] += red_acc[r][tid+s]; + } + } + fO.x=red_acc[0][tid]; + fO.y=red_acc[1][tid]; + fO.z=red_acc[2][tid]; + fO.w=red_acc[3][tid]; + if (EVFLAG && vflag) { + simdsync(); + for (int r=0; r<6; r++) red_acc[r][tid]=vO[r]; for (unsigned int s=t_per_atom/2; s>0; s>>=1) { + simdsync(); if (offset < s) { - for (int r=0; r<4; r++) + for (int r=0; r<6; r++) red_acc[r][tid] += red_acc[r][tid+s]; } } - fO.x=red_acc[0][tid]; - fO.y=red_acc[1][tid]; - fO.z=red_acc[2][tid]; - fO.w=red_acc[3][tid]; - if (vflag>0) { - for (int r=0; r<6; r++) red_acc[r][tid]=vO[r]; - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { - if (offset < s) { - for (int r=0; r<6; r++) - red_acc[r][tid] += red_acc[r][tid+s]; - } - } - for (int r=0; r<6; r++) vO[r]=red_acc[r][tid]; - } + for (int r=0; r<6; r++) vO[r]=red_acc[r][tid]; + } #else + for (unsigned int s=t_per_atom/2; s>0; s>>=1) { + fO.x += shfl_down(fO.x, s, t_per_atom); + fO.y += shfl_down(fO.y, s, t_per_atom); + fO.z += shfl_down(fO.z, s, t_per_atom); + fO.w += shfl_down(fO.w, s, t_per_atom); + } + if (EVFLAG && vflag) { for (unsigned int s=t_per_atom/2; s>0; s>>=1) { - fO.x += shfl_xor(fO.x, s, t_per_atom); - fO.y += shfl_xor(fO.y, s, t_per_atom); - fO.z += shfl_xor(fO.z, s, t_per_atom); - fO.w += shfl_xor(fO.w, s, t_per_atom); - } - if (vflag>0) { - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { - for (int r=0; r<6; r++) - vO[r] += shfl_xor(vO[r], s, t_per_atom); - } + for (int r=0; r<6; r++) + vO[r] += shfl_down(vO[r], s, t_per_atom); } + } #endif + } + if(offset == 0 && ii0) { - ansO[inum + i].x = vO[0]; - ansO[inum + i].y = vO[1]; - ansO[inum + i].z = vO[2]; - ansO[inum*2 + i].x = vO[3]; - ansO[inum*2 + i].y = vO[4]; - ansO[inum*2 + i].z = vO[5]; - } - } - store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); - } // if ii + } + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } __kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_, @@ -592,28 +599,32 @@ __kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_, __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[8]; + int n_stride; + local_allocate_store_charge(); + if (tid<8) sp_lj[tid]=sp_lj_in[tid]; if (tid0) + if (EVFLAG && eflag) lj3[tid]=lj3_in[tid]; } - acctyp energy = (acctyp)0; - acctyp e_coul = (acctyp)0; acctyp4 f, fO; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; fO.x=(acctyp)0; fO.y=(acctyp)0; fO.z=(acctyp)0; - acctyp virial[6],vO[6]; - for (int i=0; i<6; i++) { - virial[i]=(acctyp)0; - vO[i]=(acctyp)0; + acctyp energy, e_coul, virial[6], vO[6]; + if (EVFLAG) { + energy = (acctyp)0; + e_coul = (acctyp)0; + for (int i=0; i<6; i++) { + virial[i]=(acctyp)0; + vO[i]=(acctyp)0; + } } __syncthreads(); if (ii0) { + if (EVFLAG && eflag) { numtyp e = r6inv * (lj3[mtype].x*r6inv-lj3[mtype].y); energy += factor_lj * (e - lj3[mtype].z); } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*forcelj; virial[1] += dely*dely*forcelj; virial[2] += delz*delz*forcelj; @@ -720,10 +731,10 @@ __kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_, fO.z += delz * force_coul; fO.w += 0; } - if (eflag>0) { + if (EVFLAG && eflag) { e_coul += prefactor*(_erfc-factor_coul); } - if (vflag>0) { + if (EVFLAG && vflag) { acctyp4 fd; fd.x = delx*force_coul; fd.y = dely*force_coul; @@ -813,10 +824,10 @@ __kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_, f.y += fd.y; f.z += fd.z; - if (eflag>0) { + if (EVFLAG && eflag) { e_coul += prefactor*(_erfc-factor_coul) * (acctyp)0.5 * alpha; } - if (vflag>0) { + if (EVFLAG && vflag) { numtyp4 xH1; fetch4(xH1,iH1,pos_tex); numtyp4 xH2; fetch4(xH2,iH2,pos_tex); numtyp4 xO; fetch4(xO,iO,pos_tex); @@ -833,13 +844,13 @@ __kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_, } // if cut_coulsqplus } // for nbor if (t_per_atom>1) { -#if (ARCH < 300) - __local acctyp red_acc[6][BLOCK_PAIR]; +#if (SHUFFLE_AVAIL == 0) red_acc[0][tid]=fO.x; red_acc[1][tid]=fO.y; red_acc[2][tid]=fO.z; red_acc[3][tid]=fO.w; for (unsigned int s=t_per_atom/2; s>0; s>>=1) { + simdsync(); if (offset < s) { for (int r=0; r<4; r++) red_acc[r][tid] += red_acc[r][tid+s]; @@ -849,9 +860,10 @@ __kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_, fO.y=red_acc[1][tid]; fO.z=red_acc[2][tid]; fO.w=red_acc[3][tid]; - if (vflag>0) { + if (EVFLAG && vflag) { for (int r=0; r<6; r++) red_acc[r][tid]=vO[r]; for (unsigned int s=t_per_atom/2; s>0; s>>=1) { + simdsync(); if (offset < s) { for (int r=0; r<6; r++) red_acc[r][tid] += red_acc[r][tid+s]; @@ -861,22 +873,22 @@ __kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_, } #else for (unsigned int s=t_per_atom/2; s>0; s>>=1) { - fO.x += shfl_xor(fO.x, s, t_per_atom); - fO.y += shfl_xor(fO.y, s, t_per_atom); - fO.z += shfl_xor(fO.z, s, t_per_atom); - fO.w += shfl_xor(fO.w, s, t_per_atom); + fO.x += shfl_down(fO.x, s, t_per_atom); + fO.y += shfl_down(fO.y, s, t_per_atom); + fO.z += shfl_down(fO.z, s, t_per_atom); + fO.w += shfl_down(fO.w, s, t_per_atom); } - if (vflag>0) { + if (EVFLAG && vflag) { for (unsigned int s=t_per_atom/2; s>0; s>>=1) { for (int r=0; r<6; r++) - vO[r] += shfl_xor(vO[r], s, t_per_atom); + vO[r] += shfl_down(vO[r], s, t_per_atom); } } #endif } if(offset == 0) { ansO[i] = fO; - if (vflag>0) { + if (EVFLAG && vflag) { ansO[inum + i].x = vO[0]; ansO[inum + i].y = vO[1]; ansO[inum + i].z = vO[2]; @@ -885,7 +897,7 @@ __kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_, ansO[inum*2 + i].z = vO[5]; } } - store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); } diff --git a/lib/gpu/lal_lj_tip4p_long.h b/lib/gpu/lal_lj_tip4p_long.h index 90c342e246..b163a62309 100644 --- a/lib/gpu/lal_lj_tip4p_long.h +++ b/lib/gpu/lal_lj_tip4p_long.h @@ -74,13 +74,13 @@ public: /// Reimplement BaseCharge pair loop with device neighboring int** compute(const int ago, const int inum_full, const int nall, - double **host_x, int *host_type, double *sublo, - double *subhi, tagint *tag,int *map_array, int map_size, int *sametag, int max_same, - int **nspecial, - tagint **special, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - int **ilist, int **numj, const double cpu_time, bool &success, - double *charge, double *boxlo, double *prd); + double **host_x, int *host_type, double *sublo, double *subhi, + tagint *tag,int *map_array, int map_size, int *sametag, + int max_same, int **nspecial, tagint **special, + const bool eflag, const bool vflag, const bool eatom, + const bool vatom, int &host_start, int **ilist, int **numj, + const double cpu_time, bool &success, double *charge, + double *boxlo, double *prd); // --------------------------- TYPE DATA -------------------------- @@ -115,11 +115,12 @@ public: UCL_D_Vec atom_sametag; UCL_Kernel k_pair_distrib, k_pair_reneigh, k_pair_newsite; + UCL_Kernel k_pair_distrib_noev, *k_pair_dt_sel; private: bool _allocated; int t_ago; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_lj_tip4p_long_ext.cpp b/lib/gpu/lal_lj_tip4p_long_ext.cpp index d0d6c7a3d2..7395506c2d 100644 --- a/lib/gpu/lal_lj_tip4p_long_ext.cpp +++ b/lib/gpu/lal_lj_tip4p_long_ext.cpp @@ -62,7 +62,7 @@ int ljtip4p_long_gpu_init(const int ntypes, double **cutsq, double **host_lj1, if (world_me==0) init_ok=LJTIP4PLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4, offset, special_lj, inum, - tH, tO, alpha, qdist, nall, 300, + tH, tO, alpha, qdist, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_cut_coulsqplus, host_special_coul, qqrd2e, g_ewald, map_size, max_same); @@ -83,7 +83,7 @@ int ljtip4p_long_gpu_init(const int ntypes, double **cutsq, double **host_lj1, if (gpu_rank==i && world_me!=0) init_ok=LJTIP4PLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4, offset, special_lj, inum, - tH, tO, alpha, qdist, nall, 300, maxspecial, + tH, tO, alpha, qdist, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_cut_coulsqplus, host_special_coul, qqrd2e, @@ -97,7 +97,7 @@ int ljtip4p_long_gpu_init(const int ntypes, double **cutsq, double **host_lj1, fprintf(screen,"\n"); if (init_ok==0) - LJTIP4PLMF.estimate_gpu_overhead(); + LJTIP4PLMF.estimate_gpu_overhead(2); return init_ok; } diff --git a/lib/gpu/lal_mie.cpp b/lib/gpu/lal_mie.cpp index 394d1f8a2f..e370b7bde5 100644 --- a/lib/gpu/lal_mie.cpp +++ b/lib/gpu/lal_mie.cpp @@ -113,20 +113,9 @@ double MieT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void MieT::loop(const bool _eflag, const bool _vflag) { +int MieT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -134,8 +123,8 @@ void MieT::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &mie1, &mie3, &sp_lj, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &mie1, &mie3, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom); @@ -147,6 +136,7 @@ void MieT::loop(const bool _eflag, const bool _vflag) { &ainum, &nbor_pitch, &this->_threads_per_atom); } this->time_pair.stop(); + return GX; } template class Mie; diff --git a/lib/gpu/lal_mie.cu b/lib/gpu/lal_mie.cu index 36ec8a496b..fedfaf157a 100644 --- a/lib/gpu/lal_mie.cu +++ b/lib/gpu/lal_mie.cu @@ -39,22 +39,25 @@ __kernel void k_mie(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_pair(); + sp_lj[0]=sp_lj_in[0]; sp_lj[1]=sp_lj_in[1]; sp_lj[2]=sp_lj_in[2]; sp_lj[3]=sp_lj_in[3]; - acctyp energy=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { numtyp e=(mie3[mtype].x*rgamR - mie3[mtype].y*rgamA) - mie3[mtype].z; energy+=factor_lj*e; } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -105,9 +108,9 @@ __kernel void k_mie(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } __kernel void k_mie_fast(const __global numtyp4 *restrict x_, @@ -126,6 +129,9 @@ __kernel void k_mie_fast(const __global numtyp4 *restrict x_, __local numtyp4 mie1[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp4 mie3[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_pair(); + if (tid<4) sp_lj[tid]=sp_lj_in[tid]; if (tid0) { + if (EVFLAG && eflag) { numtyp e=(mie3[mtype].x*rgamR - mie3[mtype].y*rgamA) - mie3[mtype].z; energy+=factor_lj*e; } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -196,8 +202,7 @@ __kernel void k_mie_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } - diff --git a/lib/gpu/lal_mie.h b/lib/gpu/lal_mie.h index dfc2ee6e53..9a41596ccb 100644 --- a/lib/gpu/lal_mie.h +++ b/lib/gpu/lal_mie.h @@ -72,7 +72,7 @@ class Mie : public BaseAtomic { private: bool _allocated; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_mie_ext.cpp b/lib/gpu/lal_mie_ext.cpp index f612de4336..5cbb9c29d2 100644 --- a/lib/gpu/lal_mie_ext.cpp +++ b/lib/gpu/lal_mie_ext.cpp @@ -58,7 +58,7 @@ int mie_gpu_init(const int ntypes, double **cutsq, double **host_mie1, if (world_me==0) init_ok=MLMF.init(ntypes, cutsq, host_mie1, host_mie2, host_mie3, host_mie4, host_gamA, host_gamR, - offset, special_lj, inum, nall, 300, + offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); MLMF.device->world_barrier(); @@ -77,7 +77,7 @@ int mie_gpu_init(const int ntypes, double **cutsq, double **host_mie1, if (gpu_rank==i && world_me!=0) init_ok=MLMF.init(ntypes, cutsq, host_mie1, host_mie2, host_mie3, host_mie4, host_gamA, host_gamR, - offset, special_lj, inum, nall, 300, maxspecial, + offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); MLMF.device->gpu_barrier(); diff --git a/lib/gpu/lal_morse.cpp b/lib/gpu/lal_morse.cpp index 09da65d252..4bedc67ed7 100644 --- a/lib/gpu/lal_morse.cpp +++ b/lib/gpu/lal_morse.cpp @@ -112,20 +112,9 @@ double MorseT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void MorseT::loop(const bool _eflag, const bool _vflag) { +int MorseT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -133,8 +122,8 @@ void MorseT::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &mor1, &mor2, &sp_lj, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &mor1, &mor2, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, @@ -147,6 +136,7 @@ void MorseT::loop(const bool _eflag, const bool _vflag) { &ainum, &nbor_pitch, &this->_threads_per_atom); } this->time_pair.stop(); + return GX; } template class Morse; diff --git a/lib/gpu/lal_morse.cu b/lib/gpu/lal_morse.cu index d6bab1e131..b1c8f2673b 100644 --- a/lib/gpu/lal_morse.cu +++ b/lib/gpu/lal_morse.cu @@ -41,22 +41,25 @@ __kernel void k_morse(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_pair(); + sp_lj[0]=sp_lj_in[0]; sp_lj[1]=sp_lj_in[1]; sp_lj[2]=sp_lj_in[2]; sp_lj[3]=sp_lj_in[3]; - acctyp energy=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { numtyp e=mor2[mtype].x*(dexp*dexp - 2.0*dexp) - mor2[mtype].y; energy+=e*factor_lj; } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -106,9 +109,9 @@ __kernel void k_morse(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } __kernel void k_morse_fast(const __global numtyp4 *restrict x_, @@ -127,27 +130,30 @@ __kernel void k_morse_fast(const __global numtyp4 *restrict x_, __local numtyp4 mor1[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp2 mor2[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_pair(); + if (tid<4) sp_lj[tid]=sp_lj_in[tid]; if (tid0) + if (EVFLAG && eflag) mor2[tid]=mor2_in[tid]; } - acctyp energy=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } __syncthreads(); if (ii0) { + if (EVFLAG && eflag) { numtyp e=mor2[mtype].x*(dm-dexp)-mor2[mtype].y; energy+=e*factor_lj; } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -197,8 +203,7 @@ __kernel void k_morse_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } - diff --git a/lib/gpu/lal_morse.h b/lib/gpu/lal_morse.h index bf5f1c0f8f..c5948d8be8 100644 --- a/lib/gpu/lal_morse.h +++ b/lib/gpu/lal_morse.h @@ -71,7 +71,7 @@ class Morse : public BaseAtomic { private: bool _allocated; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_morse_ext.cpp b/lib/gpu/lal_morse_ext.cpp index 3b62d10305..f43676a1b5 100644 --- a/lib/gpu/lal_morse_ext.cpp +++ b/lib/gpu/lal_morse_ext.cpp @@ -56,7 +56,7 @@ int mor_gpu_init(const int ntypes, double **cutsq, int init_ok=0; if (world_me==0) init_ok=MORMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, - host_lj4, offset, special_lj, inum, nall, 300, + host_lj4, offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); MORMF.device->world_barrier(); @@ -74,7 +74,7 @@ int mor_gpu_init(const int ntypes, double **cutsq, } if (gpu_rank==i && world_me!=0) init_ok=MORMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4, - offset, special_lj, inum, nall, 300, maxspecial, + offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); MORMF.device->gpu_barrier(); diff --git a/lib/gpu/lal_neighbor.cpp b/lib/gpu/lal_neighbor.cpp index 6c4890ef47..aabba49575 100644 --- a/lib/gpu/lal_neighbor.cpp +++ b/lib/gpu/lal_neighbor.cpp @@ -1,6 +1,7 @@ /*************************************************************************** neighbor.cpp ------------------- + Nitin Dhamankar (Intel) W. Michael Brown (ORNL) Peng Wang (Nvidia) @@ -32,22 +33,25 @@ int Neighbor::bytes_per_atom(const int max_nbors) const { } bool Neighbor::init(NeighborShared *shared, const int inum, - const int host_inum, const int max_nbors, - const int maxspecial, UCL_Device &devi, - const int gpu_nbor, const int gpu_host, - const bool pre_cut, const int block_cell_2d, - const int block_cell_id, const int block_nbor_build, - const int threads_per_atom, const int warp_size, - const bool time_device, - const std::string compile_flags) { + const int host_inum, const int max_nbors, + const int maxspecial, UCL_Device &devi, const int gpu_nbor, + const int gpu_host, const bool pre_cut, + const int block_cell_2d, const int block_cell_id, + const int block_nbor_build, const int threads_per_atom, + const int simd_size, const bool time_device, + const std::string compile_flags, const bool ilist_map) { clear(); + _ilist_map = ilist_map; _threads_per_atom=threads_per_atom; _block_cell_2d=block_cell_2d; _block_cell_id=block_cell_id; - _max_block_nbor_build=block_nbor_build; _block_nbor_build=block_nbor_build; - _warp_size=warp_size; + _simd_size=simd_size; + #ifndef LAL_USE_OLD_NEIGHBOR + if (_block_nbor_build < _simd_size) + _block_nbor_build = _simd_size; + #endif _shared=shared; dev=&devi; _gpu_nbor=gpu_nbor; @@ -90,7 +94,13 @@ bool Neighbor::init(NeighborShared *shared, const int inum, _max_atoms=1000; _max_host=static_cast(static_cast(host_inum)*1.10); - _max_nbors=(max_nbors/threads_per_atom+1)*threads_per_atom; + + _max_neighbor_factor=1.0e-2*max_nbors*1.1; + if (_gpu_nbor != 1) + _max_nbors=0; + else + _max_nbors=300; + if (_old_max_nbors) _max_nbors=_old_max_nbors; _maxspecial=maxspecial; if (gpu_nbor==0) @@ -103,8 +113,36 @@ bool Neighbor::init(NeighborShared *shared, const int inum, if (!success) return false; - if (_use_packing==false) - _shared->compile_kernels(devi,gpu_nbor,compile_flags); + if (_use_packing==false) { + #ifndef LAL_USE_OLD_NEIGHBOR + _shared->compile_kernels(devi, gpu_nbor, compile_flags+ + " -DMAX_SUBGROUPS_PER_BLOCK="+toa(_block_nbor_build/_simd_size)); + #else + _shared->compile_kernels(devi,gpu_nbor,compile_flags); + #endif + + #ifndef LAL_USE_OLD_NEIGHBOR + if (_gpu_nbor) { + #if defined(USE_OPENCL) && (defined(CL_VERSION_2_1) || \ + defined(CL_VERSION_3_0)) + if (dev->has_subgroup_support()) { + int simd_size_kernel= + _shared->k_build_nbor.max_subgroup_size(_block_nbor_build); + if (_simd_size != simd_size_kernel) { + _simd_size = simd_size_kernel; + if (_block_nbor_build < _simd_size) + _block_nbor_build = _simd_size; + _shared->clear(); + _shared->compile_kernels(devi, gpu_nbor, compile_flags+ + " -DMAX_SUBGROUPS_PER_BLOCK="+toa(_block_nbor_build/_simd_size)); + } + } + #endif + _bin_stencil.get_global(*(_shared->build_program),"bin_stencil"); + } + #endif + } + _max_block_nbor_build=_block_nbor_build; return success; } @@ -113,24 +151,44 @@ void Neighbor::alloc(bool &success) { dev_nbor.clear(); host_acc.clear(); int nt=_max_atoms+_max_host; - if (_use_packing==false || _gpu_nbor>0) - success=success && - (dev_nbor.alloc((_max_nbors+2)*_max_atoms,*dev)==UCL_SUCCESS); - else + if (_max_nbors) + _max_nbors = ((_max_nbors-1)/_threads_per_atom+1)*_threads_per_atom; + if (_use_packing==false || _gpu_nbor>0) { + if (_max_nbors) + success=success && + (dev_nbor.alloc((_max_nbors+2)*_max_atoms,*dev)==UCL_SUCCESS); + } else success=success && (dev_nbor.alloc(3*_max_atoms,*dev, UCL_READ_ONLY)==UCL_SUCCESS); - success=success && (host_acc.alloc(nt*2,*dev, - UCL_READ_WRITE)==UCL_SUCCESS); + if (_gpu_nbor != 2 || _max_host>0) + success=success && (host_acc.alloc(nt*2,*dev, + UCL_READ_WRITE)==UCL_SUCCESS); _c_bytes=dev_nbor.row_bytes(); if (_alloc_packed) { + if (_use_packing==false) { + dev_packed_begin.clear(); + success=success && (dev_packed_begin.alloc(_max_atoms,*dev, + _packed_permissions)==UCL_SUCCESS); + } + dev_packed.clear(); - success=success && (dev_packed.alloc((_max_nbors+2)*_max_atoms,*dev, - _packed_permissions)==UCL_SUCCESS); - dev_ilist.clear(); - success=success && (dev_ilist.alloc(_max_atoms,*dev, - UCL_READ_WRITE)==UCL_SUCCESS); - _c_bytes+=dev_packed.row_bytes()+dev_ilist.row_bytes(); + if (_max_nbors) + success=success && (dev_packed.alloc((_max_nbors+2)*_max_atoms,*dev, + _packed_permissions)==UCL_SUCCESS); + if (_ilist_map) { + if (_gpu_nbor) { + if (three_ilist.numel()==0) + success=success && (three_ilist.alloc(16,*dev,UCL_READ_WRITE, + UCL_READ_ONLY)==UCL_SUCCESS); + } else { + three_ilist.clear(); + success=success && (three_ilist.alloc(_max_atoms,*dev,UCL_READ_WRITE, + UCL_READ_ONLY)==UCL_SUCCESS); + } + _c_bytes+=three_ilist.row_bytes(); + } + _c_bytes+=dev_packed.row_bytes()+dev_packed_begin.row_bytes(); } if (_max_host>0) { nbor_host.clear(); @@ -138,8 +196,9 @@ void Neighbor::alloc(bool &success) { host_ilist.clear(); host_jlist.clear(); - success=(nbor_host.alloc(_max_nbors*_max_host,*dev,UCL_READ_WRITE, - UCL_READ_WRITE)==UCL_SUCCESS) && success; + if (_max_nbors) + success=(nbor_host.alloc(_max_nbors*_max_host,*dev,UCL_READ_WRITE, + UCL_READ_WRITE)==UCL_SUCCESS) && success; success=success && (dev_numj_host.alloc(_max_host,*dev, UCL_READ_WRITE)==UCL_SUCCESS); success=success && (host_ilist.alloc(nt,*dev,UCL_NOT_PINNED)==UCL_SUCCESS); @@ -157,7 +216,8 @@ void Neighbor::alloc(bool &success) { ptr+=_max_nbors; } _c_bytes+=nbor_host.device.row_bytes()+dev_numj_host.row_bytes(); - } else { + } else if (dev_nbor.numel()) { + if (!success) return; // Some OpenCL implementations return errors for nullptr pointers as args nbor_host.device.view(dev_nbor); dev_numj_host.view(dev_nbor); @@ -188,6 +248,12 @@ void Neighbor::clear() { if (_ncells>0) { _ncells=0; cell_counts.clear(); +#ifndef LAL_USE_OLD_NEIGHBOR + cell_subgroup_counts.clear(); + subgroup2cell.clear(); + _host_bin_stencil.clear(); + _bin_stencil.clear(); +#endif if (_gpu_nbor==2) delete [] cell_iter; } @@ -195,12 +261,15 @@ void Neighbor::clear() { _allocated=false; _nbor_time_avail=false; + _old_max_nbors=_max_nbors; + _max_nbors=0; host_packed.clear(); host_acc.clear(); - dev_ilist.clear(); + three_ilist.clear(); dev_nbor.clear(); nbor_host.clear(); dev_packed.clear(); + dev_packed_begin.clear(); dev_numj_host.clear(); host_ilist.clear(); host_jlist.clear(); @@ -236,9 +305,9 @@ void Neighbor::get_host(const int inum, int *ilist, int *numj, UCL_H_Vec ilist_view; ilist_view.view(ilist,inum,*dev); ucl_copy(dev_nbor,ilist_view,false); - - UCL_D_Vec nbor_offset; - UCL_H_Vec host_offset; + #ifndef GERYON_OCL_FLUSH + dev_nbor.flush(); + #endif int copy_count=0; int ij_count=0; @@ -263,9 +332,12 @@ void Neighbor::get_host(const int inum, int *ilist, int *numj, if (ij_count==IJ_SIZE) { dev_nbor.sync(); - host_offset.view_offset(IJ_SIZE*(copy_count%2),host_packed,IJ_SIZE); - nbor_offset.view_offset(dev_count,dev_packed,IJ_SIZE); - ucl_copy(nbor_offset,host_offset,true); + _host_offset.view_offset(IJ_SIZE*(copy_count%2),host_packed,IJ_SIZE); + _nbor_offset.view_offset(dev_count,dev_packed,IJ_SIZE); + ucl_copy(_nbor_offset,_host_offset,true); + #ifndef GERYON_OCL_FLUSH + _nbor_offset.flush(); + #endif copy_count++; ij_count=0; dev_count+=IJ_SIZE; @@ -275,21 +347,29 @@ void Neighbor::get_host(const int inum, int *ilist, int *numj, } if (ij_count!=0) { dev_nbor.sync(); - host_offset.view_offset(IJ_SIZE*(copy_count%2),host_packed,ij_count); - nbor_offset.view_offset(dev_count,dev_packed,ij_count); - ucl_copy(nbor_offset,host_offset,true); + _host_offset.view_offset(IJ_SIZE*(copy_count%2),host_packed,ij_count); + _nbor_offset.view_offset(dev_count,dev_packed,ij_count); + ucl_copy(_nbor_offset,_host_offset,true); + } + _acc_view.view_offset(inum,dev_nbor,inum*2); + if (_use_packing) + ucl_copy(_acc_view,host_acc,inum*2,true); + else { + ucl_copy(_acc_view,host_acc,inum,true); + _host_offset.view_offset(inum,host_acc,inum); + ucl_copy(dev_packed_begin,_host_offset,inum,true); } - UCL_D_Vec acc_view; - acc_view.view_offset(inum,dev_nbor,inum*2); - ucl_copy(acc_view,host_acc,inum*2,true); - UCL_H_Vec host_view; - host_view.alloc(_max_atoms,*dev,UCL_READ_WRITE); - for (int ii=0; ii(ceil(static_cast(inum)*_threads_per_atom/ block_size)); _shared->k_nbor.set_size(GX,block_size); - _shared->k_nbor.run(&dev_nbor, &dev_packed, &inum, &_threads_per_atom); + _shared->k_nbor.run(&dev_nbor, &dev_packed, &dev_packed_begin, &inum, + &_threads_per_atom); time_kernel.stop(); } } @@ -315,9 +396,6 @@ void Neighbor::get_host3(const int inum, const int nlist, int *ilist, int *numj, ilist_view.view(ilist,inum,*dev); ucl_copy(dev_nbor,ilist_view,false); - UCL_D_Vec nbor_offset; - UCL_H_Vec host_offset; - int copy_count=0; int ij_count=0; int acc_count=0; @@ -346,9 +424,9 @@ void Neighbor::get_host3(const int inum, const int nlist, int *ilist, int *numj, if (ij_count==IJ_SIZE) { dev_nbor.sync(); - host_offset.view_offset(IJ_SIZE*(copy_count%2),host_packed,IJ_SIZE); - nbor_offset.view_offset(dev_count,dev_packed,IJ_SIZE); - ucl_copy(nbor_offset,host_offset,true); + _host_offset.view_offset(IJ_SIZE*(copy_count%2),host_packed,IJ_SIZE); + _nbor_offset.view_offset(dev_count,dev_packed,IJ_SIZE); + ucl_copy(_nbor_offset,_host_offset,true); copy_count++; ij_count=0; dev_count+=IJ_SIZE; @@ -358,13 +436,18 @@ void Neighbor::get_host3(const int inum, const int nlist, int *ilist, int *numj, } if (ij_count!=0) { dev_nbor.sync(); - host_offset.view_offset(IJ_SIZE*(copy_count%2),host_packed,ij_count); - nbor_offset.view_offset(dev_count,dev_packed,ij_count); - ucl_copy(nbor_offset,host_offset,true); + _host_offset.view_offset(IJ_SIZE*(copy_count%2),host_packed,ij_count); + _nbor_offset.view_offset(dev_count,dev_packed,ij_count); + ucl_copy(_nbor_offset,_host_offset,true); + } + _acc_view.view_offset(inum,dev_nbor,inum*2); + if (_use_packing) + ucl_copy(_acc_view,host_acc,inum*2,true); + else { + ucl_copy(_acc_view,host_acc,inum,true); + _host_offset.view_offset(inum,host_acc,inum); + ucl_copy(dev_packed_begin,_host_offset,inum,true); } - UCL_D_Vec acc_view; - acc_view.view_offset(inum,dev_nbor,inum*2); - ucl_copy(acc_view,host_acc,inum*2,true); time_nbor.stop(); if (_use_packing==false) { @@ -372,20 +455,28 @@ void Neighbor::get_host3(const int inum, const int nlist, int *ilist, int *numj, int GX=static_cast(ceil(static_cast(inum)*_threads_per_atom/ block_size)); _shared->k_nbor.set_size(GX,block_size); - _shared->k_nbor.run(&dev_nbor, &dev_packed, &inum, &_threads_per_atom); + _shared->k_nbor.run(&dev_nbor, &dev_packed, &dev_packed_begin, &inum, + &_threads_per_atom); time_kernel.stop(); } } template -void Neighbor::resize_max_neighbors(const int maxn, bool &success) { +void Neighbor::resize_max_neighbors(int maxn, bool &success) { + if (maxn == 0) maxn = 1; if (maxn>_max_nbors) { int mn=static_cast(static_cast(maxn)*1.10); - mn=(mn/_threads_per_atom+1)*_threads_per_atom; - success=success && (dev_nbor.resize((mn+1)*_max_atoms)==UCL_SUCCESS); + mn = ((mn-1)/_threads_per_atom+1)*_threads_per_atom; + dev_nbor.clear(); + success=success && + (dev_nbor.alloc((mn+2)*_max_atoms,*dev)==UCL_SUCCESS); + if (!success) return; _gpu_bytes=dev_nbor.row_bytes(); if (_max_host>0) { - success=success && (nbor_host.resize(mn*_max_host)==UCL_SUCCESS); + nbor_host.clear(); + success=(nbor_host.alloc(mn*_max_host,*dev,UCL_READ_WRITE, + UCL_READ_WRITE)==UCL_SUCCESS) && success; + if (!success) return; int *ptr=nbor_host.host.begin(); for (int i=0; i<_max_host; i++) { host_jlist[i]=ptr; @@ -397,7 +488,9 @@ void Neighbor::resize_max_neighbors(const int maxn, bool &success) { dev_numj_host.view(dev_nbor); } if (_alloc_packed) { - success=success && (dev_packed.resize((mn+2)*_max_atoms)==UCL_SUCCESS); + dev_packed.clear(); + success=success && (dev_packed.alloc((mn+2)*_max_atoms,*dev, + _packed_permissions)==UCL_SUCCESS); _gpu_bytes+=dev_packed.row_bytes(); } _max_nbors=mn; @@ -409,32 +502,66 @@ void Neighbor::build_nbor_list(double **x, const int inum, const int host_inum, const int nall, Atom &atom, double *sublo, double *subhi, tagint *tag, int **nspecial, tagint **special, bool &success, - int &mn) { + int &mn, UCL_Vector &error_flag) { _nbor_time_avail=true; const int nt=inum+host_inum; + const double subx = subhi[0]-sublo[0]; + const double suby = subhi[1]-sublo[1]; + const double subz = subhi[2]-sublo[2]; + // Calculate number of cells and allocate storage for binning as necessary - int ncellx, ncelly, ncellz, ncell_3d; - int ghost_cells=2*_cells_in_cutoff; - ncellx = static_cast(ceil((subhi[0]-sublo[0])/_cell_size))+ghost_cells; - ncelly = static_cast(ceil((subhi[1]-sublo[1])/_cell_size))+ghost_cells; - ncellz = static_cast(ceil((subhi[2]-sublo[2])/_cell_size))+ghost_cells; - ncell_3d = ncellx * ncelly * ncellz; + int ncellx, ncelly, ncellz; + int cells_in_cutoff=static_cast(ceil(_cutoff/_cell_size)); + int ghost_cells=2*cells_in_cutoff; + ncellx = static_cast(ceil(subx/_cell_size))+ghost_cells; + ncelly = static_cast(ceil(suby/_cell_size))+ghost_cells; + ncellz = static_cast(ceil(subz/_cell_size))+ghost_cells; + + #ifndef LAL_USE_OLD_NEIGHBOR + if (_auto_cell_size && subz>0.0) { + if (_old_ncellx!=ncellx || _old_ncelly!=ncelly || _old_ncellz!=ncellz) { + _cell_size = _shared->best_cell_size(subx, suby, subz, nt, _cutoff); + cells_in_cutoff=static_cast(ceil(_cutoff/_cell_size)); + ghost_cells=2*cells_in_cutoff; + ncellx = static_cast(ceil(subx/_cell_size))+ghost_cells; + ncelly = static_cast(ceil(suby/_cell_size))+ghost_cells; + ncellz = static_cast(ceil(subz/_cell_size))+ghost_cells; + } + } + #endif + + int ncell_3d = ncellx * ncelly * ncellz; if (ncell_3d+1>_ncells) { cell_counts.clear(); +#ifndef LAL_USE_OLD_NEIGHBOR + cell_subgroup_counts.clear(); +#endif if (_gpu_nbor==2) { if (_ncells>0) delete [] cell_iter; cell_iter = new int[ncell_3d+1]; - cell_counts.alloc(ncell_3d+1,dev_nbor,UCL_READ_WRITE,UCL_READ_ONLY); + success = success && (cell_counts.alloc(ncell_3d+1,*dev, + UCL_READ_WRITE,UCL_READ_ONLY) == UCL_SUCCESS); +#ifndef LAL_USE_OLD_NEIGHBOR + success = success && (cell_subgroup_counts.alloc(ncell_3d+1,*dev, + UCL_READ_WRITE,UCL_READ_ONLY) == UCL_SUCCESS); + if (!success) return; + cell_subgroup_counts.host[0]=0; +#endif } else { cell_counts.device.clear(); - cell_counts.device.alloc(ncell_3d+1,dev_nbor); + success = success && (cell_counts.device.alloc(ncell_3d+1, + *dev) == UCL_SUCCESS); } + if (!success) return; _ncells=ncell_3d+1; _cell_bytes=cell_counts.device.row_bytes(); +#ifndef LAL_USE_OLD_NEIGHBOR + _cell_bytes+=cell_subgroup_counts.row_bytes()+subgroup2cell.row_bytes(); +#endif } const numtyp cutoff_cast=static_cast(_cutoff); @@ -463,7 +590,13 @@ void Neighbor::build_nbor_list(double **x, const int inum, const int host_inum, } // If binning on CPU, do this now +#ifndef LAL_USE_OLD_NEIGHBOR + int subgroup_count = 0; +#endif if (_gpu_nbor==2) { + #ifndef GERYON_OCL_FLUSH + dev_nbor.flush(); + #endif double stime = MPI_Wtime(); int *cell_id=atom.host_cell_id.begin(); int *particle_id=atom.host_particle_id.begin(); @@ -472,21 +605,21 @@ void Neighbor::build_nbor_list(double **x, const int inum, const int host_inum, cell_counts.host.zero(); double i_cell_size=1.0/_cell_size; - int offset_hi=_cells_in_cutoff+1; + int offset_hi=cells_in_cutoff+1; for (int i=0; i(px*i_cell_size+1); - ix = std::max(ix,_cells_in_cutoff); + int ix = static_cast(px*i_cell_size+cells_in_cutoff); + ix = std::max(ix,cells_in_cutoff); ix = std::min(ix,ncellx-offset_hi); - int iy = static_cast(py*i_cell_size+1); - iy = std::max(iy,_cells_in_cutoff); + int iy = static_cast(py*i_cell_size+cells_in_cutoff); + iy = std::max(iy,cells_in_cutoff); iy = std::min(iy,ncelly-offset_hi); - int iz = static_cast(pz*i_cell_size+1); - iz = std::max(iz,_cells_in_cutoff); + int iz = static_cast(pz*i_cell_size+cells_in_cutoff); + iz = std::max(iz,cells_in_cutoff); iz = std::min(iz,ncellz-offset_hi); int id = ix+iy*ncellx+iz*ncellx*ncelly; @@ -494,19 +627,40 @@ void Neighbor::build_nbor_list(double **x, const int inum, const int host_inum, cell_counts[id+1]++; } +#ifndef LAL_USE_OLD_NEIGHBOR + // populate subgroup counts only for the local atoms + for (int i=1; i<_ncells; i++) { + cell_subgroup_counts[i] = ceil(static_cast(cell_counts[i]) / + _simd_size); + subgroup_count += cell_subgroup_counts[i]; + cell_subgroup_counts[i] += cell_subgroup_counts[i-1]; + } + if (subgroup_count > subgroup2cell.numel()) { + subgroup2cell.clear(); + success = success && (subgroup2cell.alloc(1.1*subgroup_count,*dev, + UCL_READ_WRITE,UCL_READ_ONLY) == UCL_SUCCESS); + if (!success) return; + _cell_bytes=cell_counts.device.row_bytes() + + cell_subgroup_counts.row_bytes()+subgroup2cell.row_bytes(); + } + for (int i=1; i<_ncells; i++) + for (int j=cell_subgroup_counts[i-1]; j(px*i_cell_size+1); + int ix = static_cast(px*i_cell_size); ix = std::max(ix,0); ix = std::min(ix,ncellx-1); - int iy = static_cast(py*i_cell_size+1); + int iy = static_cast(py*i_cell_size); iy = std::max(iy,0); iy = std::min(iy,ncelly-1); - int iz = static_cast(pz*i_cell_size+1); + int iz = static_cast(pz*i_cell_size); iz = std::max(iz,0); iz = std::min(iz,ncellz-1); @@ -518,21 +672,54 @@ void Neighbor::build_nbor_list(double **x, const int inum, const int host_inum, mn=0; for (int i=0; i<_ncells; i++) mn=std::max(mn,cell_counts[i]); - mn*=8; - set_nbor_block_size(mn/2); - + double mind=std::min(subx,suby); + mind=std::min(mind,subz) + _cutoff; + double ics; + if (mind >= _cell_size) ics = i_cell_size; + else ics = 1.0 / mind; + double vadjust=_cutoff*ics; + vadjust*=vadjust*vadjust*4.1888; + if (_cutoff < _cell_size) vadjust*=1.46; + mn=std::max(mn,static_cast(ceil(_max_neighbor_factor*vadjust*mn))); + if (mn<33) mn+=3; resize_max_neighbors(mn,success); + set_nbor_block_size(mn/2); if (!success) return; _total_atoms=nt; + // For neighbor builds for host atoms, _max_nbors is used for neighbor + // allocation offsets. + if (_max_host > 0) mn=_max_nbors; + cell_iter[0]=0; for (int i=1; i<_ncells; i++) { cell_counts[i]+=cell_counts[i-1]; cell_iter[i]=cell_counts[i]; } time_hybrid1.start(); - cell_counts.update_device(true); + #ifndef LAL_USE_OLD_NEIGHBOR + if (_old_ncellx!=ncellx || _old_ncelly!=ncelly || _old_ncellz!=ncellz) { + _old_ncellx = ncellx; + _old_ncelly = ncelly; + _old_ncellz = ncellz; + const int bin_stencil_stride = cells_in_cutoff * 2 + 1; + const int bin_stencil_size = bin_stencil_stride * bin_stencil_stride; + if (bin_stencil_size > _host_bin_stencil.numel()) + _host_bin_stencil.alloc(bin_stencil_size,*dev); + for (int s = 0; sk_cell_id.run(&atom.x, &atom.dev_cell_id, &atom.dev_particle_id, &sublo0, &sublo1, &sublo2, &i_cell_size, &ncellx, &ncelly, &ncellz, - &nt, &nall, &_cells_in_cutoff); + &nt, &nall, &cells_in_cutoff); atom.sort_neighbor(nall); @@ -575,22 +762,37 @@ void Neighbor::build_nbor_list(double **x, const int inum, const int host_inum, /* build the neighbor list */ const int cell_block=_block_nbor_build; +#ifndef LAL_USE_OLD_NEIGHBOR + int nblocks = (subgroup_count-1)/(cell_block/_simd_size)+1; + _shared->k_build_nbor.set_size(nblocks, cell_block); + _shared->k_build_nbor.run(&atom.x, &atom.dev_particle_id, + &cell_counts, &dev_nbor, &nbor_host, + &dev_numj_host, &mn, &cutoff_cast, &ncellx, + &ncelly, &ncellz, &inum, &nt, &nall, + &_threads_per_atom, &cells_in_cutoff, + &cell_subgroup_counts, &subgroup2cell, + &subgroup_count, _bin_stencil.begin(), + &error_flag); + error_flag.update_host(); +#else _shared->k_build_nbor.set_size(ncellx-ghost_cells,(ncelly-ghost_cells)* (ncellz-ghost_cells),cell_block,1); _shared->k_build_nbor.run(&atom.x, &atom.dev_particle_id, &cell_counts, &dev_nbor, &nbor_host, - &dev_numj_host, &_max_nbors, &cutoff_cast, &ncellx, + &dev_numj_host, &mn, &cutoff_cast, &ncellx, &ncelly, &ncellz, &inum, &nt, &nall, - &_threads_per_atom, &_cells_in_cutoff); + &_threads_per_atom, &cells_in_cutoff); +#endif /* Get the maximum number of nbors and realloc if necessary */ - UCL_D_Vec numj; - numj.view_offset(inum,dev_nbor,inum); - ucl_copy(host_acc,numj,inum,true); - if (nt>inum) { - UCL_H_Vec host_offset; - host_offset.view_offset(inum,host_acc,nt-inum); - ucl_copy(host_offset,dev_numj_host,nt-inum,true); + UCL_D_Vec _numj_view; + if (_gpu_nbor!=2 || inuminum) { + _host_offset.view_offset(inum,host_acc,nt-inum); + ucl_copy(_host_offset,dev_numj_host,nt-inum,true); + } } if (_gpu_nbor!=2) { @@ -608,7 +810,7 @@ void Neighbor::build_nbor_list(double **x, const int inum, const int host_inum, if (_time_device) time_kernel.add_to_total(); build_nbor_list(x, inum, host_inum, nall, atom, sublo, subhi, tag, - nspecial, special, success, mn); + nspecial, special, success, mn, error_flag); return; } } @@ -634,5 +836,5 @@ void Neighbor::build_nbor_list(double **x, const int inum, const int host_inum, template void Neighbor::build_nbor_list (double **x, const int inum, const int host_inum, const int nall, Atom &atom, double *sublo, double *subhi, - tagint *, int **, tagint **, bool &success, int &mn); - + tagint *, int **, tagint **, bool &success, int &mn, + UCL_Vector &error_flag); diff --git a/lib/gpu/lal_neighbor.h b/lib/gpu/lal_neighbor.h index 996deaff6d..5939567a41 100644 --- a/lib/gpu/lal_neighbor.h +++ b/lib/gpu/lal_neighbor.h @@ -1,6 +1,7 @@ /*************************************************************************** neighbor.h ------------------- + Nitin Dhamankar (Intel) W. Michael Brown (ORNL) Peng Wang (Nvidia) @@ -19,14 +20,25 @@ #include "lal_atom.h" #include "lal_neighbor_shared.h" +#include #define IJ_SIZE 131072 +#if !defined(USE_OPENCL) && !defined(USE_HIP) +#ifndef LAL_USE_OLD_NEIGHBOR +// Issue with incorrect results with CUDA 11.2 +#if (CUDA_VERSION > 11019) && (CUDA_VERSION < 11030) +#define LAL_USE_OLD_NEIGHBOR +#endif +#endif +#endif + namespace LAMMPS_AL { class Neighbor { public: - Neighbor() : _allocated(false), _use_packing(false), _ncells(0) {} + Neighbor() : _allocated(false), _use_packing(false), _ncells(0), + _old_max_nbors(0) {} ~Neighbor() { clear(); } /// Determine whether neighbor unpacking should be used @@ -37,7 +49,7 @@ class Neighbor { /// Clear any old data and setup for new LAMMPS run /** \param inum Initial number of particles whose neighbors stored on device * \param host_inum Initial number of particles whose nbors copied to host - * \param max_nbors Initial number of rows in the neighbor matrix + * \param max_nbors Factor (in percentage) applied to density calculated max * \param gpu_nbor 0 if neighboring will be performed on host * gpu_nbor 1 if neighboring will be performed on device * gpu_nbor 2 if binning on host and neighboring on device @@ -48,33 +60,41 @@ class Neighbor { * than the force kernel * \param threads_per_atom Number of threads used per atom for force * calculation - * \param compile_flags Flags for JIT compiling **/ + * \param compile_flags Flags for JIT compiling + * \param ilist_map true if ilist mapping data structures used (3-body) **/ bool init(NeighborShared *shared, const int inum, const int host_inum, const int max_nbors, const int maxspecial, UCL_Device &dev, const int gpu_nbor, const int gpu_host, const bool pre_cut, const int block_cell_2d, const int block_cell_id, const int block_nbor_build, const int threads_per_atom, - const int warp_size, const bool time_device, - const std::string compile_flags); + const int simd_size, const bool time_device, + const std::string compile_flags, const bool ilist_map); - /// Set the size of the cutoff+skin - inline void cell_size(const double size, const double cutoff) { - _cell_size=size; + /// Set the cutoff+skin + inline void set_cutoff(const double cutoff) { _cutoff=cutoff; - if (cutoff>size) - _cells_in_cutoff=static_cast(ceil(cutoff/size)); - else - _cells_in_cutoff=1; + + #ifndef LAL_USE_OLD_NEIGHBOR + _cell_size=_shared->cell_size(); + _auto_cell_size=_shared->auto_cell_size(); + const int cells_in_cutoff=static_cast(ceil(_cutoff/_cell_size)); + if (cells_in_cutoff > 2) _cell_size=_cutoff*0.5; + _old_ncellx = _old_ncelly = _old_ncellz = -1; + #else + _cell_size=cutoff; + _auto_cell_size=false; + #endif } - /// Get the size of the cutoff+skin - inline double cell_size() const { return _cell_size; } + /// Get the cutoff+skin + inline double cutoff() { return _cutoff; } /// Check if there is enough memory for neighbor data and realloc if not /** \param inum Number of particles whose nbors will be stored on device * \param max_nbor Current max number of neighbors for a particle * \param success False if insufficient memory **/ - inline void resize(const int inum, const int max_nbor, bool &success) { + inline void resize(const int inum, int max_nbor, bool &success) { + if (max_nbor == 0) max_nbor = 1; if (inum>_max_atoms || max_nbor>_max_nbors) { _max_atoms=static_cast(static_cast(inum)*1.10); if (max_nbor>_max_nbors) @@ -88,8 +108,9 @@ class Neighbor { * \param host_inum Number of particles whose nbors will be copied to host * \param max_nbor Current max number of neighbors for a particle * \param success False if insufficient memory **/ - inline void resize(const int inum, const int host_inum, const int max_nbor, + inline void resize(const int inum, const int host_inum, int max_nbor, bool &success) { + if (max_nbor == 0) max_nbor = 1; if (inum>_max_atoms || max_nbor>_max_nbors || host_inum>_max_host) { _max_atoms=static_cast(static_cast(inum)*1.10); _max_host=static_cast(static_cast(host_inum)*1.10); @@ -99,15 +120,8 @@ class Neighbor { } } - inline void acc_timers() { + inline void acc_timers(FILE *screen) { if (_nbor_time_avail) { - if (_gpu_nbor==2) { - int mn=0; - for (int i=0; i<_total_atoms; i++) - mn=std::max(mn,host_acc[i]); - if (mn>_max_nbors) - assert(0==1); - } if (_time_device) { time_nbor.add_to_total(); if (_use_packing==false) time_kernel.add_to_total(); @@ -172,9 +186,10 @@ class Neighbor { /// Build nbor list on the device template void build_nbor_list(double **x, const int inum, const int host_inum, - const int nall, Atom &atom, double *sublo, - double *subhi, tagint *tag, int **nspecial, tagint **special, - bool &success, int &max_nbors); + const int nall, Atom &atom, + double *sublo, double *subhi, tagint *tag, + int **nspecial, tagint **special, bool &success, + int &max_nbors, UCL_Vector &error_flag); /// Return the number of bytes used on device inline double gpu_bytes() { @@ -193,14 +208,16 @@ class Neighbor { * - 3rd row is starting location in packed nbors * - Remaining rows are the neighbors arranged for coalesced access **/ UCL_D_Vec dev_nbor; + /// Starting location in packed neighbors used only by unpack kernel + UCL_D_Vec dev_packed_begin; /// Packed storage for neighbor lists copied from host UCL_D_Vec dev_packed; /// Host buffer for copying neighbor lists UCL_H_Vec host_packed; /// Host storage for nbor counts (row 1) & accumulated neighbor counts (row2) UCL_H_Vec host_acc; - /// Device storage for accessing atom indices from the neighbor list (3-body) - UCL_D_Vec dev_ilist; + /// Storage for accessing atom indices from the neighbor list (3-body) + UCL_Vector three_ilist; // ----------------- Data for GPU Neighbor Calculation --------------- @@ -217,18 +234,36 @@ class Neighbor { UCL_D_Vec dev_special, dev_special_t; /// Host/Device storage for number of particles per cell UCL_Vector cell_counts; + #ifndef LAL_USE_OLD_NEIGHBOR + /// Host/Device storage for number of subgroups per cell + UCL_Vector cell_subgroup_counts; + /// Host/Device storage for subgroup to cell mapping + UCL_Vector subgroup2cell; + #endif int *cell_iter; /// Device timers UCL_Timer time_nbor, time_kernel, time_hybrid1, time_hybrid2, time_transpose; + /// Effective SIMD width of neighbor build kernel + inline int simd_size() { return _simd_size; } + + template + inline std::string toa(const t& in) { + std::ostringstream o; + o.precision(2); + o << in; + return o.str(); + } + private: NeighborShared *_shared; UCL_Device *dev; bool _allocated, _use_packing, _nbor_time_avail, _time_device; int _gpu_nbor, _max_atoms, _max_nbors, _max_host, _nbor_pitch, _maxspecial; - bool _gpu_host, _alloc_packed; - double _cutoff, _cell_size, _bin_time; + int _old_max_nbors; + bool _gpu_host, _alloc_packed, _ilist_map, _auto_cell_size; + double _cutoff, _bin_time, _max_neighbor_factor, _cell_size; enum UCL_MEMOPT _packed_permissions; double _gpu_bytes, _c_bytes, _cell_bytes; @@ -236,18 +271,29 @@ class Neighbor { int _block_cell_2d, _block_cell_id, _max_block_nbor_build, _block_nbor_build; int _ncells, _threads_per_atom, _total_atoms; - int _cells_in_cutoff; template - inline void resize_max_neighbors(const int maxn, bool &success); + inline void resize_max_neighbors(int maxn, bool &success); - int _warp_size; + // For viewing host arrays for data copy operations + UCL_H_Vec _host_offset; + UCL_D_Vec _nbor_offset, _acc_view, _numj_view; + + #ifndef LAL_USE_OLD_NEIGHBOR + UCL_H_Vec _host_bin_stencil; + UCL_Const _bin_stencil; + int _old_ncellx, _old_ncelly, _old_ncellz; + #endif + + int _simd_size; inline void set_nbor_block_size(const int mn) { - int desired=mn/(2*_warp_size); - desired*=_warp_size; - if (desired<_warp_size) desired=_warp_size; + #ifdef LAL_USE_OLD_NEIGHBOR + int desired=mn/(2*_simd_size); + desired*=_simd_size; + if (desired<_simd_size) desired=_simd_size; else if (desired>_max_block_nbor_build) desired=_max_block_nbor_build; _block_nbor_build=desired; + #endif } }; diff --git a/lib/gpu/lal_neighbor_cpu.cu b/lib/gpu/lal_neighbor_cpu.cu index f8b32e1746..3dfe23bdc2 100644 --- a/lib/gpu/lal_neighbor_cpu.cu +++ b/lib/gpu/lal_neighbor_cpu.cu @@ -19,6 +19,7 @@ __kernel void kernel_unpack(__global int *dev_nbor, const __global int *dev_ij, + const __global int *dev_ij_begin, const int inum, const int t_per_atom) { int tid=THREAD_ID_X; int offset=tid & (t_per_atom-1); @@ -28,7 +29,7 @@ __kernel void kernel_unpack(__global int *dev_nbor, int nbor=ii+inum; int numj=dev_nbor[nbor]; nbor+=inum; - int list=dev_nbor[nbor]; + int list=dev_ij_begin[ii]; int list_end=list+numj; list+=offset; nbor+=fast_mul(ii,t_per_atom-1)+offset; @@ -40,4 +41,3 @@ __kernel void kernel_unpack(__global int *dev_nbor, } } // if ii } - diff --git a/lib/gpu/lal_neighbor_gpu.cu b/lib/gpu/lal_neighbor_gpu.cu index f1da437c86..2aca505396 100644 --- a/lib/gpu/lal_neighbor_gpu.cu +++ b/lib/gpu/lal_neighbor_gpu.cu @@ -1,6 +1,7 @@ // ************************************************************************** // neighbor_gpu.cu // ------------------- +// Nitin Dhamankar (Intel) // Peng Wang (Nvidia) // W. Michael Brown (ORNL) // @@ -32,7 +33,14 @@ _texture( pos_tex,float4); _texture_2d( pos_tex,int4); #endif -__kernel void calc_cell_id(const numtyp4 *restrict pos, +#ifdef NV_KERNEL +#if (__CUDACC_VER_MAJOR__ == 11) && (__CUDACC_VER_MINOR__ == 2) +// Issue with incorrect results in CUDA 11.2 +#define LAL_USE_OLD_NEIGHBOR +#endif +#endif + +__kernel void calc_cell_id(const numtyp4 *restrict x_, unsigned *restrict cell_id, int *restrict particle_id, numtyp boxlo0, numtyp boxlo1, numtyp boxlo2, @@ -43,7 +51,7 @@ __kernel void calc_cell_id(const numtyp4 *restrict pos, if (i < nall) { numtyp4 p; - fetch4(p,i,pos_tex); //pos[i]; + fetch4(p,i,pos_tex); //x_[i]; p.x -= boxlo0; p.y -= boxlo1; @@ -138,16 +146,219 @@ __kernel void transpose(__global tagint *restrict out, out[j*rows_in+i] = block[ti][tj]; } +#ifndef LAL_USE_OLD_NEIGHBOR + +#define MAX_STENCIL_SIZE 25 +#if !defined(MAX_SUBGROUPS_PER_BLOCK) +#define MAX_SUBGROUPS_PER_BLOCK 8 +#endif + +#if defined(NV_KERNEL) || defined(USE_HIP) +__device__ __constant__ int bin_stencil[MAX_STENCIL_SIZE]; +#endif + __kernel void calc_neigh_list_cell(const __global numtyp4 *restrict x_, - const __global int *restrict cell_particle_id, - const __global int *restrict cell_counts, - __global int *nbor_list, - __global int *host_nbor_list, - __global int *host_numj, - int neigh_bin_size, numtyp cell_size, - int ncellx, int ncelly, int ncellz, - int inum, int nt, int nall, int t_per_atom, - int cells_in_cutoff) + const __global int *restrict cell_particle_id, + const __global int *restrict cell_counts, + __global int *nbor_list, + __global int *host_nbor_list, + __global int *host_numj, + int neigh_bin_size, numtyp cutoff_neigh, + int ncellx, int ncelly, int ncellz, + int inum, int nt, int nall, int t_per_atom, + int cells_in_cutoff, + const __global int *restrict cell_subgroup_counts, + const __global int *restrict subgroup2cell, + int subgroup_count, +#if defined(NV_KERNEL) || defined(USE_HIP) + int *not_used, __global int *error_flag) +#else + __constant int *bin_stencil, + __global int *error_flag) +#endif +{ + int tid = THREAD_ID_X; + int bsx = BLOCK_SIZE_X; + int simd_size = simd_size(); + int subgroup_id_local = tid / simd_size; + int subgroup_id_global = BLOCK_ID_X * bsx / simd_size + subgroup_id_local; + int lane_id = tid % simd_size; + +#if (SHUFFLE_AVAIL == 0) + __local int cell_list_sh[BLOCK_NBOR_BUILD]; + __local numtyp4 pos_sh[BLOCK_NBOR_BUILD]; + __local int local_cell_counts[BLOCK_NBOR_BUILD]; +#endif + __local int local_begin[(MAX_STENCIL_SIZE+1)*MAX_SUBGROUPS_PER_BLOCK]; + __local int local_counts[(MAX_STENCIL_SIZE+1)*MAX_SUBGROUPS_PER_BLOCK]; + + if (subgroup_id_global < subgroup_count) { + // identify own cell for subgroup (icell) and local atom (i) for the lane + int icell = subgroup2cell[subgroup_id_global]; + int icell_end = cell_counts[icell+1]; + int i = cell_counts[icell] + (subgroup_id_global - + cell_subgroup_counts[icell]) * + simd_size + lane_id; + + // Get count of the number of iterations to finish all cells + const int bin_stencil_stride = cells_in_cutoff * 2 + 1; + const int bin_stencil_size = bin_stencil_stride * bin_stencil_stride; + int offset = 0; + int cell_count = 0, jcellyz, jcell_begin; + const int offset2 = subgroup_id_local * (MAX_STENCIL_SIZE+1); + const int niter = (bin_stencil_size - 1)/simd_size + 1; + int end_idx = simd_size; + for (int ni = 0; ni < niter; ni++) { + if (ni == niter - 1) + end_idx = bin_stencil_size - offset; + if (lane_id < end_idx) { + jcellyz = icell + bin_stencil[lane_id + offset]; + jcell_begin = cell_counts[jcellyz - cells_in_cutoff]; + local_begin[lane_id + offset2 + offset] = jcell_begin; + const int local_count = cell_counts[jcellyz + cells_in_cutoff + 1] - + jcell_begin; + cell_count += local_count; + local_counts[lane_id + offset2 + offset] = local_count; + } + offset += simd_size; + } + +#if (SHUFFLE_AVAIL == 0) + local_cell_counts[tid] = cell_count; + offset = subgroup_id_local * simd_size; + for (unsigned int mask=simd_size/2; mask>0; mask>>=1) { + simdsync(); + local_cell_counts[tid] += local_cell_counts[ offset + lane_id^mask ]; + } + simdsync(); + cell_count = local_cell_counts[tid]; +#else + #pragma unroll + for (unsigned int s=simd_size/2; s>0; s>>=1) + cell_count += shfl_xor(cell_count, s, simd_size); +#endif + + int num_iter = cell_count; + int remainder = num_iter % simd_size; + if (remainder == 0) remainder = simd_size; + if (num_iter) num_iter = (num_iter - 1) / simd_size + 1; + + numtyp4 diff; + numtyp r2; + + int pid_i = nall, lpid_j, stride; + numtyp4 atom_i, atom_j; + int cnt = 0; + __global int *neigh_counts, *neigh_list; + + if (i < icell_end) + pid_i = cell_particle_id[i]; + + if (pid_i < nt) { + fetch4(atom_i,pid_i,pos_tex); //pos[i]; + } + + if (pid_i < inum) { + stride=inum; + neigh_counts=nbor_list+stride+pid_i; + neigh_list=neigh_counts+stride+pid_i*(t_per_atom-1); + stride=stride*t_per_atom-t_per_atom; + nbor_list[pid_i]=pid_i; + } else { + stride=0; + neigh_counts=host_numj+pid_i-inum; + neigh_list=host_nbor_list+(pid_i-inum)*neigh_bin_size; + } + + // loop through neighbors + int bin_shift = 0; + int zy = -1; + int num_atom_cell = 0; + int cell_pos = lane_id; + end_idx = simd_size; + for (int ci = 0; ci < num_iter; ci++) { + cell_pos += simd_size; + while (cell_pos >= num_atom_cell && zy < bin_stencil_size) { + // Shift lane index into atom bins based on remainder from last bin + bin_shift += num_atom_cell % simd_size; + if (bin_shift >= simd_size) bin_shift -= simd_size; + cell_pos = lane_id - bin_shift; + if (cell_pos < 0) cell_pos += simd_size; + // Move to next bin + zy++; + jcell_begin = local_begin[offset2 + zy]; + num_atom_cell = local_counts[offset2 + zy]; + } + + if (zy < bin_stencil_size) { + lpid_j = cell_particle_id[jcell_begin + cell_pos]; + fetch4(atom_j,lpid_j,pos_tex); +#if (SHUFFLE_AVAIL == 0) + cell_list_sh[tid] = lpid_j; + pos_sh[tid].x = atom_j.x; + pos_sh[tid].y = atom_j.y; + pos_sh[tid].z = atom_j.z; + } + simdsync(); +#else + } +#endif + + if (ci == num_iter-1) end_idx = remainder; + + for (int j = 0; j < end_idx; j++) { +#if (SHUFFLE_AVAIL == 0) + int pid_j = cell_list_sh[offset+j]; // gather from shared memory + diff.x = atom_i.x - pos_sh[offset+j].x; + diff.y = atom_i.y - pos_sh[offset+j].y; + diff.z = atom_i.z - pos_sh[offset+j].z; +#else + int pid_j = simd_broadcast_i(lpid_j, j, simd_size); +#ifdef _DOUBLE_DOUBLE + diff.x = atom_i.x - simd_broadcast_d(atom_j.x, j, simd_size); + diff.y = atom_i.y - simd_broadcast_d(atom_j.y, j, simd_size); + diff.z = atom_i.z - simd_broadcast_d(atom_j.z, j, simd_size); +#else + diff.x = atom_i.x - simd_broadcast_f(atom_j.x, j, simd_size); + diff.y = atom_i.y - simd_broadcast_f(atom_j.y, j, simd_size); + diff.z = atom_i.z - simd_broadcast_f(atom_j.z, j, simd_size); +#endif +#endif + + r2 = diff.x*diff.x + diff.y*diff.y + diff.z*diff.z; +//USE CUTOFFSQ? + if (r2 < cutoff_neigh*cutoff_neigh && pid_j != pid_i && pid_i < nt) { + if (cnt < neigh_bin_size) { + cnt++; + *neigh_list = pid_j; + neigh_list++; + if ((cnt & (t_per_atom-1))==0) + neigh_list=neigh_list+stride; + } else + *error_flag=1; + } + } // for j +#if (SHUFFLE_AVAIL == 0) + simdsync(); +#endif + } // for (ci) + if (pid_i < nt) + *neigh_counts = cnt; + } // if (subgroup_id_global < subgroup_count) +} + +#else + +__kernel void calc_neigh_list_cell(const __global numtyp4 *restrict x_, + const __global int *restrict cell_particle_id, + const __global int *restrict cell_counts, + __global int *nbor_list, + __global int *host_nbor_list, + __global int *host_numj, + int neigh_bin_size, numtyp cell_size, + int ncellx, int ncelly, int ncellz, + int inum, int nt, int nall, int t_per_atom, + int cells_in_cutoff) { int tid = THREAD_ID_X; int ix = BLOCK_ID_X + cells_in_cutoff; @@ -232,7 +443,7 @@ __kernel void calc_neigh_list_cell(const __global numtyp4 *restrict x_, diff.z = atom_i.z - pos_sh[j].z; r2 = diff.x*diff.x + diff.y*diff.y + diff.z*diff.z; - if (r2 < cell_size*cell_size && pid_j != pid_i) { // && r2 > 1e-5 + if (r2 < cell_size*cell_size && pid_j != pid_i) { cnt++; if (cnt <= neigh_bin_size) { *neigh_list = pid_j; @@ -253,6 +464,8 @@ __kernel void calc_neigh_list_cell(const __global numtyp4 *restrict x_, } // for (i) } +#endif + __kernel void kernel_special(__global int *dev_nbor, __global int *host_nbor_list, const __global int *host_numj, @@ -310,4 +523,3 @@ __kernel void kernel_special(__global int *dev_nbor, } } // if ii } - diff --git a/lib/gpu/lal_neighbor_shared.cpp b/lib/gpu/lal_neighbor_shared.cpp index f1458b35be..e1c3f5ca68 100644 --- a/lib/gpu/lal_neighbor_shared.cpp +++ b/lib/gpu/lal_neighbor_shared.cpp @@ -13,6 +13,7 @@ email : brownw@ornl.gov ***************************************************************************/ +#include #include "lal_precision.h" #include "lal_neighbor_shared.h" @@ -48,6 +49,45 @@ void NeighborShared::clear() { } } +double NeighborShared::best_cell_size(const double subx, const double suby, + const double subz, const int nlocal, + const double cut) { + if (_cached_cell_size && _cut_sort==cut) { + _cached_cell_size=false; + return _cell_size; + } + + const double box_density = static_cast(nlocal) / (subx*suby*subz); + const double density=box_density*cut*cut*cut; + if (density >= 4.0 * _simd_size) return cut*0.5; + else if (density >= 0.5 * _simd_size) return cut; + + const double iters = 60; + const double inc = cut/(iters-1); + const double iss = 1.0 / _simd_size; + double test_size = cut; + double best_iters = 1e200; + double best_size; + for (int i = 0; i < iters; i++) { + const double i_test_size = 1.0/test_size; + const int ncellx = static_cast(ceil(subx*i_test_size)); + const int ncelly = static_cast(ceil(suby*i_test_size)); + const int ncellz = static_cast(ceil(subz*i_test_size)); + const double density = box_density*test_size*test_size*test_size; + const double iters_per_cell = ceil(iss*density); + const double iters = ncellx*ncelly*ncellz*iters_per_cell* + ceil(density*27.0*iss); + if (iters < best_iters) { + best_iters = iters; + best_size = test_size; + } + test_size += inc; + } + const int cells_in_cutoff=static_cast(ceil(cut/best_size)); + if (cells_in_cutoff > 2) best_size=cut*0.5; + return best_size; +} + void NeighborShared::compile_kernels(UCL_Device &dev, const int gpu_nbor, const std::string flags) { if (_compiled) @@ -56,11 +96,11 @@ void NeighborShared::compile_kernels(UCL_Device &dev, const int gpu_nbor, _gpu_nbor=gpu_nbor; if (_gpu_nbor==0) { nbor_program=new UCL_Program(dev); - nbor_program->load_string(neighbor_cpu,flags.c_str()); + nbor_program->load_string(neighbor_cpu,flags.c_str(),nullptr,stderr); k_nbor.set_function(*nbor_program,"kernel_unpack"); } else { build_program=new UCL_Program(dev); - build_program->load_string(neighbor_gpu,flags.c_str()); + build_program->load_string(neighbor_gpu,flags.c_str(),nullptr,stderr); if (_gpu_nbor==1) { k_cell_id.set_function(*build_program,"calc_cell_id"); diff --git a/lib/gpu/lal_neighbor_shared.h b/lib/gpu/lal_neighbor_shared.h index 5cfc4e4767..e574aaeaeb 100644 --- a/lib/gpu/lal_neighbor_shared.h +++ b/lib/gpu/lal_neighbor_shared.h @@ -47,6 +47,44 @@ class NeighborShared { /// Texture for cached position/type access with CUDA UCL_Texture neigh_tex; + /// Use a heuristic to approximate best bin size assuming uniform density + /** This is only called by core LAMMPS for atom sort sizes **/ + inline double update_cell_size(const double subx, const double suby, + const double subz, const int nlocal, + const double cut) { + if (_auto_cell_size==false || subz==0.0) return cut; + else { + _cell_size=best_cell_size(subx, suby, subz, nlocal, cut); + _cached_cell_size=true; + _cut_sort=cut; + return _cell_size; + } + } + + /// Use a heuristic to approximate best bin size assuming uniform density + double best_cell_size(const double subx, const double suby, + const double subz, const int nlocal, + const double cut); + + /// Current cutoff used for cell size determination + inline double neighbor_cutoff() { return _neighbor_cutoff; } + + /// Current neighbor cell size + inline double cell_size() { return _cell_size; } + + /// Return setting for auto cell size + inline bool auto_cell_size() { return _auto_cell_size; } + + inline void setup_auto_cell_size(const bool autosize, const double cut, + const int simd_size) { + _auto_cell_size = autosize; + _cached_cell_size = false; + _neighbor_cutoff = cut; + _cell_size = cut; + _simd_size = simd_size; + if (_simd_size < 2) _auto_cell_size = false; + } + /// Compile kernels for neighbor lists void compile_kernels(UCL_Device &dev, const int gpu_nbor, const std::string flags); @@ -59,6 +97,8 @@ class NeighborShared { private: bool _compiled; int _gpu_nbor; + bool _auto_cell_size, _cached_cell_size; + double _neighbor_cutoff, _cell_size, _simd_size, _cut_sort; }; } diff --git a/lib/gpu/lal_pppm.cpp b/lib/gpu/lal_pppm.cpp index 6b5bf88ea5..6e8fe237a6 100644 --- a/lib/gpu/lal_pppm.cpp +++ b/lib/gpu/lal_pppm.cpp @@ -71,7 +71,7 @@ grdtyp * PPPMT::init(const int nlocal, const int nall, FILE *_screen, if (flag!=0) return 0; if (sizeof(grdtyp)==sizeof(double) && device->double_precision()==false) { - flag=-5; + flag=-15; return 0; } if (device->ptx_arch()>0.0 && device->ptx_arch()<1.1) { @@ -133,7 +133,7 @@ grdtyp * PPPMT::init(const int nlocal, const int nall, FILE *_screen, UCL_SUCCESS); UCL_H_Vec view; view.view(rho_coeff[0]+n2lo,numel,*ucl_device); - ucl_copy(d_rho_coeff,view,true); + ucl_copy(d_rho_coeff,view,false); _max_bytes+=d_rho_coeff.row_bytes(); // Allocate storage for grid @@ -191,6 +191,7 @@ void PPPMT::clear(const double cpu_time) { d_brick_counts.clear(); error_flag.clear(); d_brick_atoms.clear(); + d_rho_coeff.clear(); acc_timers(); device->output_kspace_times(time_in,time_out,time_map,time_rho,time_interp, @@ -261,7 +262,7 @@ void PPPMT::_precompute(const int ago, const int nlocal, const int nall, double delvolinv = delxinv*delyinv*delzinv; grdtyp f_delvolinv = delvolinv; - device->zero(d_brick_counts,d_brick_counts.numel()); + d_brick_counts.zero(); k_particle_map.set_size(GX,BX); k_particle_map.run(&atom->x, &atom->q, &f_delvolinv, &ainum, &d_brick_counts, &d_brick_atoms, &_brick_x, &_brick_y, @@ -286,6 +287,10 @@ void PPPMT::_precompute(const int ago, const int nlocal, const int nall, error_flag.update_host(true); time_out.stop(); + #ifndef GERYON_OCL_FLUSH + error_flag.flush(); + #endif + _precompute_done=true; } @@ -351,7 +356,7 @@ void PPPMT::interp(const grdtyp qqrd2e_scale) { &ans->force); time_interp.stop(); - ans->copy_answers(false,false,false,false); + ans->copy_answers(false,false,false,false,0); if (_kspace_split==false) device->add_ans_object(ans); } @@ -374,18 +379,19 @@ void PPPMT::compile_kernels(UCL_Device &dev) { #ifdef USE_OPENCL flags+=std::string(" -Dgrdtyp=")+ucl_template_name()+" -Dgrdtyp4="+ ucl_template_name()+"4"; + if (sizeof(grdtyp)==sizeof(double)) flags+=std::string(" -DGRD_DBL"); #endif if (pppm_program) delete pppm_program; pppm_program=new UCL_Program(dev); #ifdef USE_OPENCL - pppm_program->load_string(pppm,flags.c_str()); + pppm_program->load_string(pppm,flags.c_str(),nullptr,screen); #else if (sizeof(grdtyp)==sizeof(float)) - pppm_program->load_string(pppm_f,flags.c_str()); + pppm_program->load_string(pppm_f,flags.c_str(),nullptr,screen); else - pppm_program->load_string(pppm_d,flags.c_str()); + pppm_program->load_string(pppm_d,flags.c_str(),nullptr,screen); #endif k_particle_map.set_function(*pppm_program,"particle_map"); diff --git a/lib/gpu/lal_pppm.cu b/lib/gpu/lal_pppm.cu index ee9f1b61d6..e17df5b88c 100644 --- a/lib/gpu/lal_pppm.cu +++ b/lib/gpu/lal_pppm.cu @@ -35,11 +35,14 @@ _texture( q_tex,int2); #define pos_tex x_ #define q_tex q_ #pragma OPENCL EXTENSION cl_khr_global_int32_base_atomics: enable + +#ifdef GRD_DBL #if defined(cl_amd_fp64) #pragma OPENCL EXTENSION cl_amd_fp64 : enable #else #pragma OPENCL EXTENSION cl_khr_fp64 : enable #endif +#endif #endif diff --git a/lib/gpu/lal_pppm_ext.cpp b/lib/gpu/lal_pppm_ext.cpp index b826881392..d548b94be1 100644 --- a/lib/gpu/lal_pppm_ext.cpp +++ b/lib/gpu/lal_pppm_ext.cpp @@ -129,7 +129,8 @@ double pppm_gpu_bytes_f() { void pppm_gpu_forces_f(double **f) { double etmp; PPPMF.atom->data_unavail(); - PPPMF.ans->get_answers(f,nullptr,nullptr,nullptr,nullptr,etmp); + int error_flag; + PPPMF.ans->get_answers(f,nullptr,nullptr,nullptr,nullptr,etmp,error_flag); } double * pppm_gpu_init_d(const int nlocal, const int nall, FILE *screen, @@ -173,6 +174,7 @@ double pppm_gpu_bytes_d() { void pppm_gpu_forces_d(double **f) { double etmp; PPPMD.atom->data_unavail(); - PPPMD.ans->get_answers(f,nullptr,nullptr,nullptr,nullptr,etmp); + int error_flag; + PPPMD.ans->get_answers(f,nullptr,nullptr,nullptr,nullptr,etmp,error_flag); } diff --git a/lib/gpu/lal_pre_cuda_hip.h b/lib/gpu/lal_pre_cuda_hip.h new file mode 100644 index 0000000000..d37b4a94c2 --- /dev/null +++ b/lib/gpu/lal_pre_cuda_hip.h @@ -0,0 +1,355 @@ +// ************************************************************************** +// pre_cuda_hip.h +// ------------------- +// W. Michael Brown (ORNL) +// Nitin Dhamankar (Intel) +// +// Device-side preprocessor definitions for CUDA and HIP builds +// +// __________________________________________________________________________ +// This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) +// __________________________________________________________________________ +// +// begin : +// email : brownw@ornl.gov +// ***************************************************************************/ + +//************************************************************************* +// Device Configuration Definitions +// See lal_preprocessor.h for definitions +//*************************************************************************/ + +// ------------------------------------------------------------------------- +// CUDA and HIP DEFINITIONS +// ------------------------------------------------------------------------- + +#if defined(NV_KERNEL) || defined(USE_HIP) + +// ------------------------------------------------------------------------- +// DEVICE CONFIGURATION +// ------------------------------------------------------------------------- + + +#ifdef __HIP_PLATFORM_HCC__ +#define CONFIG_ID 303 +#define SIMD_SIZE 64 +#else +#define CONFIG_ID 103 +#define SIMD_SIZE 32 +#endif + +#define MEM_THREADS SIMD_SIZE +#define SHUFFLE_AVAIL 1 +#define FAST_MATH 1 + +#define THREADS_PER_ATOM 4 +#define THREADS_PER_CHARGE 8 +#define THREADS_PER_THREE 2 + +#define BLOCK_PAIR 256 +#define BLOCK_BIO_PAIR 256 +#define BLOCK_ELLIPSE 128 +#define PPPM_BLOCK_1D 64 +#define BLOCK_NBOR_BUILD 128 +#define BLOCK_CELL_2D 8 +#define BLOCK_CELL_ID 128 + +#define MAX_SHARED_TYPES 11 +#define MAX_BIO_SHARED_TYPES 128 +#define PPPM_MAX_SPLINE 8 + +// ------------------------------------------------------------------------- +// LEGACY DEVICE CONFIGURATION +// ------------------------------------------------------------------------- + +#ifdef __CUDA_ARCH__ + +#if (__CUDA_ARCH__ < 200) + +#undef CONFIG_ID +#define CONFIG_ID 101 +#define MEM_THREADS 16 +#undef THREADS_PER_ATOM +#define THREADS_PER_ATOM 1 +#undef THREADS_PER_CHARGE +#define THREADS_PER_CHARGE 16 +#undef BLOCK_PAIR +#define BLOCK_PAIR 64 +#undef BLOCK_BIO_PAIR +#define BLOCK_BIO_PAIR 64 +#undef BLOCK_NBOR_BUILD +#define BLOCK_NBOR_BUILD 64 +#undef MAX_SHARED_TYPES +#define MAX_SHARED_TYPES 8 +#undef SHUFFLE_AVAIL +#define SHUFFLE_AVAIL 0 + +#elseif (__CUDA_ARCH__ < 300) + +#undef CONFIG_ID +#define CONFIG_ID 102 +#undef BLOCK_PAIR +#define BLOCK_PAIR 128 +#undef BLOCK_BIO_PAIR +#define BLOCK_BIO_PAIR 128 +#undef MAX_SHARED_TYPES +#define MAX_SHARED_TYPES 8 +#undef SHUFFLE_AVAIL +#define SHUFFLE_AVAIL 0 + +#endif + +#endif + +// ------------------------------------------------------------------------- +// KERNEL MACROS +// ------------------------------------------------------------------------- + +#ifdef USE_HIP +#include +#endif + +#define fast_mul(X,Y) (X)*(Y) + +#ifdef __CUDA_ARCH__ +#if (__CUDA_ARCH__ < 200) +#define fast_mul __mul24 +#endif +#endif + +#define EVFLAG 1 +#define NOUNROLL +#define GLOBAL_ID_X threadIdx.x+fast_mul(blockIdx.x,blockDim.x) +#define GLOBAL_ID_Y threadIdx.y+fast_mul(blockIdx.y,blockDim.y) +#define GLOBAL_SIZE_X fast_mul(gridDim.x,blockDim.x); +#define GLOBAL_SIZE_Y fast_mul(gridDim.y,blockDim.y); +#define THREAD_ID_X threadIdx.x +#define THREAD_ID_Y threadIdx.y +#define BLOCK_ID_X blockIdx.x +#define BLOCK_ID_Y blockIdx.y +#define BLOCK_SIZE_X blockDim.x +#define BLOCK_SIZE_Y blockDim.y +#define NUM_BLOCKS_X gridDim.x + +#define __kernel extern "C" __global__ +#ifdef __local +#undef __local +#endif +#define __local __shared__ +#define __global +#define restrict __restrict__ +#define atom_add atomicAdd +#define ucl_inline static __inline__ __device__ + +#define simd_size() SIMD_SIZE + +#define simdsync() + +#ifdef NV_KERNEL +#if (__CUDACC_VER_MAJOR__ >= 9) +#undef simdsync +#define simdsync() __syncwarp(0xffffffff) +#endif +#endif + +#ifdef __HIP_PLATFORM_NVCC__ +#undef simdsync() +#define simdsync() __syncwarp(0xffffffff) +#endif + +// ------------------------------------------------------------------------- +// KERNEL MACROS - TEXTURES +// ------------------------------------------------------------------------- + +#ifdef __HIP_PLATFORM_HCC__ +#define _texture(name, type) __device__ type* name +#define _texture_2d(name, type) __device__ type* name +#else +#define _texture(name, type) texture name +#define _texture_2d(name, type) texture name +#endif + +#if (__CUDACC_VER_MAJOR__ < 11) + #ifdef _DOUBLE_DOUBLE + #define fetch4(ans,i,pos_tex) { \ + int4 xy = tex1Dfetch(pos_tex,i*2); \ + int4 zt = tex1Dfetch(pos_tex,i*2+1); \ + ans.x=__hiloint2double(xy.y, xy.x); \ + ans.y=__hiloint2double(xy.w, xy.z); \ + ans.z=__hiloint2double(zt.y, zt.x); \ + ans.w=__hiloint2double(zt.w, zt.z); \ + } + #define fetch(ans,i,q_tex) { \ + int2 qt = tex1Dfetch(q_tex,i); \ + ans=__hiloint2double(qt.y, qt.x); \ + } + #else + #define fetch4(ans,i,pos_tex) ans=tex1Dfetch(pos_tex, i); + #define fetch(ans,i,q_tex) ans=tex1Dfetch(q_tex,i); + #endif +#else + #define fetch4(ans,i,x) ans=x[i] + #define fetch(ans,i,q) ans=q[i] + #undef _texture + #undef _texture_2d + #define _texture(name, type) + #define _texture_2d(name, type) + #define pos_tex x_ + #define quat_tex qif + #define q_tex q_ + #define vel_tex v_ + #define mu_tex mu_ +#endif + +#ifdef __HIP_PLATFORM_HCC__ + +#undef fetch4 +#undef fetch + +#ifdef _DOUBLE_DOUBLE +#define fetch4(ans,i,pos_tex) (ans=*(((double4*)pos_tex) + i)) +#define fetch(ans,i,q_tex) (ans=*(((double *) q_tex) + i)) +#else +#define fetch4(ans,i,pos_tex) (ans=*(((float4*)pos_tex) + i)) +#define fetch(ans,i,q_tex) (ans=*(((float *) q_tex) + i)) +#endif + +#endif + +// ------------------------------------------------------------------------- +// KERNEL MACROS - MATH +// ------------------------------------------------------------------------- + +#ifdef CUDA_PRE_THREE +struct __builtin_align__(16) _double4 +{ + double x, y, z, w; +}; +typedef struct _double4 double4; +#endif + +#ifdef _DOUBLE_DOUBLE + +#define ucl_exp exp +#define ucl_powr pow +#define ucl_atan atan +#define ucl_cbrt cbrt +#define ucl_ceil ceil +#define ucl_abs fabs +#define ucl_rsqrt rsqrt +#define ucl_sqrt sqrt +#define ucl_recip(x) ((numtyp)1.0/(x)) + +#else + +#define ucl_atan atanf +#define ucl_cbrt cbrtf +#define ucl_ceil ceilf +#define ucl_abs fabsf +#define ucl_recip(x) ((numtyp)1.0/(x)) +#define ucl_rsqrt rsqrtf +#define ucl_sqrt sqrtf +#define ucl_exp expf +#define ucl_powr powf + +#endif + +// ------------------------------------------------------------------------- +// KERNEL MACROS - SHUFFLE +// ------------------------------------------------------------------------- + +#if SHUFFLE_AVAIL == 1 + +#ifndef USE_HIP +#if (__CUDACC_VER_MAJOR__ < 9) +#define CUDA_PRE_NINE +#endif +#endif + +#if defined(CUDA_PRE_NINE) || defined(__HIP_PLATFORM_HCC__) + + #ifdef _SINGLE_SINGLE + #define shfl_down __shfl_down + #define shfl_xor __shfl_xor + #else + ucl_inline double shfl_down(double var, unsigned int delta, int width) { + int2 tmp; + tmp.x = __double2hiint(var); + tmp.y = __double2loint(var); + tmp.x = __shfl_down(tmp.x,delta,width); + tmp.y = __shfl_down(tmp.y,delta,width); + return __hiloint2double(tmp.x,tmp.y); + } + ucl_inline double shfl_xor(double var, unsigned int lanemask, int width) { + int2 tmp; + tmp.x = __double2hiint(var); + tmp.y = __double2loint(var); + tmp.x = __shfl_xor(tmp.x,lanemask,width); + tmp.y = __shfl_xor(tmp.y,lanemask,width); + return __hiloint2double(tmp.x,tmp.y); + } + #endif + #define simd_broadcast_i __shfl + #define simd_broadcast_f __shfl + #ifdef _DOUBLE_DOUBLE + ucl_inline double simd_broadcast_d(double var, unsigned int src, + int width) { + int2 tmp; + tmp.x = __double2hiint(var); + tmp.y = __double2loint(var); + tmp.x = __shfl(tmp.x,src,width); + tmp.y = __shfl(tmp.y,src,width); + return __hiloint2double(tmp.x,tmp.y); + } + #endif + +#else + + #ifdef _SINGLE_SINGLE + ucl_inline float shfl_down(float var, unsigned int delta, int width) { + return __shfl_down_sync(0xffffffff, var, delta, width); + } + ucl_inline float shfl_xor(float var, unsigned int lanemask, int width) { + return __shfl_xor_sync(0xffffffff, var, lanemask, width); + } + #else + ucl_inline double shfl_down(double var, unsigned int delta, int width) { + int2 tmp; + tmp.x = __double2hiint(var); + tmp.y = __double2loint(var); + tmp.x = __shfl_down_sync(0xffffffff,tmp.x,delta,width); + tmp.y = __shfl_down_sync(0xffffffff,tmp.y,delta,width); + return __hiloint2double(tmp.x,tmp.y); + } + ucl_inline double shfl_xor(double var, unsigned int lanemask, int width) { + int2 tmp; + tmp.x = __double2hiint(var); + tmp.y = __double2loint(var); + tmp.x = __shfl_xor_sync(0xffffffff,tmp.x,lanemask,width); + tmp.y = __shfl_xor_sync(0xffffffff,tmp.y,lanemask,width); + return __hiloint2double(tmp.x,tmp.y); + } + #endif + #define simd_broadcast_i(var, src, width) \ + __shfl_sync(0xffffffff, var, src, width) + #define simd_broadcast_f(var, src, width) \ + __shfl_sync(0xffffffff, var, src, width) + #ifdef _DOUBLE_DOUBLE + ucl_inline double simd_broadcast_d(double var, unsigned int src, int width) { + int2 tmp; + tmp.x = __double2hiint(var); + tmp.y = __double2loint(var); + tmp.x = __shfl_sync(0xffffffff,tmp.x,src,width); + tmp.y = __shfl_sync(0xffffffff,tmp.y,src,width); + return __hiloint2double(tmp.x,tmp.y); + } + #endif +#endif + +#endif + +// ------------------------------------------------------------------------- +// END CUDA / HIP DEFINITIONS +// ------------------------------------------------------------------------- + +#endif diff --git a/lib/gpu/lal_pre_ocl_config.h b/lib/gpu/lal_pre_ocl_config.h new file mode 100644 index 0000000000..15c503c942 --- /dev/null +++ b/lib/gpu/lal_pre_ocl_config.h @@ -0,0 +1,53 @@ +// ************************************************************************** +// pre_ocl_config.h +// ------------------- +// W. Michael Brown (ORNL) +// Nitin Dhamankar (Intel) +// +// Device-side preprocessor definitions +// +// __________________________________________________________________________ +// This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) +// __________________________________________________________________________ +// +// begin : +// email : brownw@ornl.gov +// ***************************************************************************/ + +//************************************************************************* +// Device Configuration Definitions +// See lal_preprocessor.h for definitions +// Configuration order: +// +// {CONFIG_NAME, CONFIG_ID, SIMD_SIZE, MEM_THREADS, SHUFFLE_AVAIL, FAST_MATH, +// THREADS_PER_ATOM, THREADS_PER_CHARGE, THREADS_PER_THREE, BLOCK_PAIR, +// BLOCK_BIO_PAIR, BLOCK_ELLIPSE, PPPM_BLOCK_1D, BLOCK_NBOR_BUILD, +// BLOCK_CELL_2D, BLOCK_CELL_ID, MAX_SHARED_TYPES, MAX_BIO_SHARED_TYPES, +// PPPM_MAX_SPLINE} +// +//*************************************************************************/ + +const int nconfigs=6; +const char * ocl_config_names[] = + { + "generic", + "nvidiagpu", + "amdgpu", + "intelgpu", + "applegpu", + "intelcpu" + }; +const char * ocl_config_strings[] = + { + "GENERIC,1,1,16,0,1,1,1,1,64,64,64,64,64,8,128,8,128,8", + "NVIDIA_GPU,203,32,32,1,1,4,8,2,256,256,128,64,128,8,128,11,128,8", + "AMD_GPU,403,64,64,0,1,4,8,2,256,256,128,64,128,8,128,11,128,8", +#ifdef _SINGLE_SINGLE + "INTEL_GPU,500,8,16,1,1,4,8,1,64,64,64,64,64,8,128,8,128,8", + "APPLE_GPU,600,16,16,0,1,4,8,1,64,64,64,64,64,8,128,8,128,8", +#else + "INTEL_GPU,500,8,16,1,1,2,8,1,64,64,64,64,64,8,128,8,128,8", + "APPLE_GPU,600,16,16,0,1,2,8,1,64,64,64,64,64,8,128,8,128,8", +#endif + "INTEL_CPU,1500,8,8,1,1,1,1,1,64,64,64,64,64,8,64,8,128,8" + }; diff --git a/lib/gpu/lal_precision.h b/lib/gpu/lal_precision.h index 7f82ba18aa..bb2423198f 100644 --- a/lib/gpu/lal_precision.h +++ b/lib/gpu/lal_precision.h @@ -20,6 +20,29 @@ #include #endif +// ---------------------- OPENMP PREPROCESSOR STUFF ------------------ +#if defined(_OPENMP) + #if !defined(LAL_USE_OMP) + #define LAL_USE_OMP 1 + #endif + + #if !defined(LAL_USE_OMP_SIMD) + #if (_OPENMP >= 201307) + #define LAL_USE_OMP_SIMD 1 + #else + #define LAL_USE_OMP_SIMD 0 + #endif + #endif +#else + #if !defined(LAL_USE_OMP) + #define LAL_USE_OMP 0 + #endif + + #if !defined(LAL_USE_OMP_SIMD) + #define LAL_USE_OMP_SIMD 0 + #endif +#endif + struct _lgpu_int2 { int x; int y; }; @@ -75,6 +98,7 @@ inline std::ostream & operator<<(std::ostream &out, const _lgpu_double4 &v) { #define ACC_PRECISION double #define numtyp2 _lgpu_float2 #define numtyp4 _lgpu_float4 +#define acctyp2 _lgpu_double2 #define acctyp4 _lgpu_double4 #endif @@ -84,6 +108,7 @@ inline std::ostream & operator<<(std::ostream &out, const _lgpu_double4 &v) { #define ACC_PRECISION double #define numtyp2 _lgpu_double2 #define numtyp4 _lgpu_double4 +#define acctyp2 _lgpu_double2 #define acctyp4 _lgpu_double4 #endif @@ -93,44 +118,16 @@ inline std::ostream & operator<<(std::ostream &out, const _lgpu_double4 &v) { #define ACC_PRECISION float #define numtyp2 _lgpu_float2 #define numtyp4 _lgpu_float4 +#define acctyp2 _lgpu_float2 #define acctyp4 _lgpu_float4 #endif enum{SPHERE_SPHERE,SPHERE_ELLIPSE,ELLIPSE_SPHERE,ELLIPSE_ELLIPSE}; -// OCL_DEFAULT_VENDOR: preprocessor define for hardware -// specific sizes of OpenCL kernel related constants - -#ifdef FERMI_OCL -#define OCL_DEFAULT_VENDOR "fermi" -#endif - -#ifdef KEPLER_OCL -#define OCL_DEFAULT_VENDOR "kepler" -#endif - -#ifdef CYPRESS_OCL -#define OCL_DEFAULT_VENDOR "cypress" -#endif - -#ifdef GENERIC_OCL -#define OCL_DEFAULT_VENDOR "generic" -#endif - -#ifdef INTEL_OCL -#define OCL_DEFAULT_VENDOR "intel" -#endif - -#ifdef PHI_OCL -#define OCL_DEFAULT_VENDOR "phi" -#endif - -#ifndef OCL_DEFAULT_VENDOR -#define OCL_DEFAULT_VENDOR "none" -#endif - -// default to 32-bit smallint and other ints, 64-bit bigint: same as defined in src/lmptype.h -#if !defined(LAMMPS_SMALLSMALL) && !defined(LAMMPS_BIGBIG) && !defined(LAMMPS_SMALLBIG) +// default to 32-bit smallint and other ints, 64-bit bigint: +// same as defined in src/lmptype.h +#if !defined(LAMMPS_SMALLSMALL) && !defined(LAMMPS_BIGBIG) && \ + !defined(LAMMPS_SMALLBIG) #define LAMMPS_SMALLBIG #endif diff --git a/lib/gpu/lal_preprocessor.h b/lib/gpu/lal_preprocessor.h index 7c94438272..12cf6345c2 100644 --- a/lib/gpu/lal_preprocessor.h +++ b/lib/gpu/lal_preprocessor.h @@ -1,9 +1,10 @@ // ************************************************************************** -// preprocessor.cu +// preprocessor.h // ------------------- // W. Michael Brown (ORNL) +// Nitin Dhamankar (Intel) // -// Device code for CUDA-specific preprocessor definitions +// Device-side preprocessor definitions // // __________________________________________________________________________ // This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) @@ -14,566 +15,136 @@ // ***************************************************************************/ //************************************************************************* -// Preprocessor Definitions +// Device Configuration Definitions // -// Note: It is assumed that constants with the same names are defined with -// the same values in all files. +// For OpenCL, the configuration is a string (optionally controlled at +// runtime) where tokens specify the values below in order) // -// ARCH -// Definition: Architecture number for accelerator +// CONFIG_ID: +// Definition: Unique ID for a configuration +// 100-199 for NVIDIA GPUs with CUDA / HIP +// 200-299 for NVIDIA GPUs with OpenCL +// 300-399 for AMD GPUs with HIP +// 400-499 for AMD GPUs with OpenCL +// 500-599 for Intel GPUs with OpenCL +// SIMD_SIZE: +// Definition: For CUDA this is the warp size. +// For AMD this is the wavefront size. +// For OpenCL < 2.1 this is the number of workitems +// guarenteed to have the same instruction pointer +// For OpenCL >= 2.1 this is the smallest expected subgroup +// size. Actually subgroup sizes are determined per kernel. // MEM_THREADS -// Definition: Number of threads with sequential ids accessing memory -// simultaneously on multiprocessor -// WARP_SIZE: -// Definition: Number of threads guaranteed to be on the same instruction +// Definition: Number of elements in main memory transaction. Used in +// PPPM. If unknown, set to SIMD_SIZE. +// SHUFFLE_AVAIL +// Definition: Controls the use of instructions for horizontal vector +// operations. 0 disables and will increase shared memory +// usage. 1 enables for CUDA, HIP, and OpenCL >= 2.1 on +// NVIDIA and Intel devices. +// FAST_MATH +// Definition: 0: do not use -cl-fast-relaxed-math optimization flag or +// native transcendentals for OpenCL (fused multiply-add +// still enabled). For CUDA and HIP, this is controlled by +// the Makefile at compile time. 1: enable fast math opts +// // THREADS_PER_ATOM -// Definition: Default number of threads assigned per atom for pair styles -// Restructions: Must be power of 2; THREADS_PER_ATOM<=WARP_SIZE +// Definition: Default number of work items or CUDA threads assigned per +// per atom for pair styles +// Restrictions: Must be power of 2; THREADS_PER_ATOM<=SIMD_SIZE // THREADS_PER_CHARGE -// Definition: Default number of threads assigned per atom for pair styles -// with charge -// Restructions: Must be power of 2; THREADS_PER_ATOM<=WARP_SIZE -// PPPM_MAX_SPLINE -// Definition: Maximum order for splines in PPPM -// PPPM_BLOCK_1D -// Definition: Thread block size for PPPM kernels -// Restrictions: PPPM_BLOCK_1D>=PPPM_MAX_SPLINE*PPPM_MAX_SPLINE -// PPPM_BLOCK_1D%32==0 +// Definition: Default number of work items or CUDA threads assigned per +// per atom for pair styles using charge +// Restrictions: Must be power of 2; THREADS_PER_ATOM<=SIMD_SIZE +// THREADS_PER_THREE +// Definition: Default number of work items or CUDA threads assigned per +// per atom for 3-body styles +// Restrictions: Must be power of 2; THREADS_PER_ATOM^2<=SIMD_SIZE +// // BLOCK_PAIR -// Definition: Default thread block size for pair styles -// Restrictions: +// Definition: Default block size for pair styles +// Restrictions: Must be integer multiple of SIMD_SIZE +// BLOCK_BIO_PAIR +// Definition: Default block size for CHARMM styles +// Restrictions: Must be integer multiple of SIMD_SIZE +// BLOCK_ELLIPSE +// Definition: Default block size for ellipsoidal models and some 3-body +// styles +// Restrictions: Must be integer multiple of SIMD_SIZE +// PPPM_BLOCK_1D +// Definition: Default block size for PPPM kernels +// Restrictions: Must be integer multiple of SIMD_SIZE +// BLOCK_NBOR_BUILD +// Definition: Default block size for neighbor list builds +// Restrictions: Must be integer multiple of SIMD_SIZE +// BLOCK_CELL_2D +// Definition: Default block size in each dimension for matrix transpose +// BLOCK_CELL_ID +// Definition: Unused in current implementation; Maintained for legacy +// purposes and specialized builds +// // MAX_SHARED_TYPES 8 // Definition: Max # of atom type params can be stored in shared memory // Restrictions: MAX_SHARED_TYPES*MAX_SHARED_TYPES<=BLOCK_PAIR -// BLOCK_CELL_2D -// Definition: Default block size in each dimension for cell list builds -// and matrix transpose -// BLOCK_CELL_ID -// Definition: Default block size for binning atoms in cell list builds -// BLOCK_NBOR_BUILD -// Definition: Default block size for neighbor list builds -// BLOCK_BIO_PAIR -// Definition: Default thread block size for "bio" pair styles // MAX_BIO_SHARED_TYPES // Definition: Max # of atom type params can be stored in shared memory -// Restrictions: MAX_BIO_SHARED_TYPES<=BLOCK_BIO_PAIR*2 +// Restrictions: MAX_BIO_SHARED_TYPES<=BLOCK_BIO_PAIR*2 +// PPPM_MAX_SPLINE +// Definition: Maximum order for splines in PPPM +// Restrictions: PPPM_BLOCK_1D>=PPPM_MAX_SPLINE*PPPM_MAX_SPLINE // //*************************************************************************/ -#define _texture(name, type) texture name -#define _texture_2d(name, type) texture name - // ------------------------------------------------------------------------- -// HIP DEFINITIONS +// CUDA and HIP DEFINITIONS // ------------------------------------------------------------------------- -#ifdef USE_HIP - #include - #ifdef __HIP_PLATFORM_HCC__ - #define mul24(x, y) __mul24(x, y) - #undef _texture - #undef _texture_2d - #define _texture(name, type) __device__ type* name - #define _texture_2d(name, type) __device__ type* name - #endif - #define GLOBAL_ID_X threadIdx.x+mul24(blockIdx.x,blockDim.x) - #define GLOBAL_ID_Y threadIdx.y+mul24(blockIdx.y,blockDim.y) - #define GLOBAL_SIZE_X mul24(gridDim.x,blockDim.x); - #define GLOBAL_SIZE_Y mul24(gridDim.y,blockDim.y); - #define THREAD_ID_X threadIdx.x - #define THREAD_ID_Y threadIdx.y - #define BLOCK_ID_X blockIdx.x - #define BLOCK_ID_Y blockIdx.y - #define BLOCK_SIZE_X blockDim.x - #define BLOCK_SIZE_Y blockDim.y - #define __kernel extern "C" __global__ - #ifdef __local - #undef __local - #endif - #define __local __shared__ - #define __global - #define restrict __restrict__ - #define atom_add atomicAdd - #define ucl_inline static __inline__ __device__ - - #define THREADS_PER_ATOM 4 - #define THREADS_PER_CHARGE 8 - #define BLOCK_NBOR_BUILD 128 - #define BLOCK_PAIR 256 - #define BLOCK_BIO_PAIR 256 - #define BLOCK_ELLIPSE 128 - #define MAX_SHARED_TYPES 11 - - #ifdef _SINGLE_SINGLE - ucl_inline double shfl_xor(double var, int laneMask, int width) { - #ifdef __HIP_PLATFORM_HCC__ - return __shfl_xor(var, laneMask, width); - #else - return __shfl_xor_sync(0xffffffff, var, laneMask, width); - #endif - } - #else - ucl_inline double shfl_xor(double var, int laneMask, int width) { - int2 tmp; - tmp.x = __double2hiint(var); - tmp.y = __double2loint(var); - #ifdef __HIP_PLATFORM_HCC__ - tmp.x = __shfl_xor(tmp.x,laneMask,width); - tmp.y = __shfl_xor(tmp.y,laneMask,width); - #else - tmp.x = __shfl_xor_sync(0xffffffff, tmp.x,laneMask,width); - tmp.y = __shfl_xor_sync(0xffffffff, tmp.y,laneMask,width); - #endif - return __hiloint2double(tmp.x,tmp.y); - } - #endif - - #ifdef __HIP_PLATFORM_HCC__ - #define ARCH 600 - #define WARP_SIZE 64 - #endif - - #ifdef __HIP_PLATFORM_NVCC__ - #define ARCH __CUDA_ARCH__ - #define WARP_SIZE 32 - #endif - - #define fast_mul(X,Y) (X)*(Y) - - #define MEM_THREADS WARP_SIZE - #define PPPM_BLOCK_1D 64 - #define BLOCK_CELL_2D 8 - #define BLOCK_CELL_ID 128 - #define MAX_BIO_SHARED_TYPES 128 - - #ifdef __HIP_PLATFORM_NVCC__ - #ifdef _DOUBLE_DOUBLE - #define fetch4(ans,i,pos_tex) { \ - int4 xy = tex1Dfetch(pos_tex,i*2); \ - int4 zt = tex1Dfetch(pos_tex,i*2+1); \ - ans.x=__hiloint2double(xy.y, xy.x); \ - ans.y=__hiloint2double(xy.w, xy.z); \ - ans.z=__hiloint2double(zt.y, zt.x); \ - ans.w=__hiloint2double(zt.w, zt.z); \ - } - #define fetch(ans,i,q_tex) { \ - int2 qt = tex1Dfetch(q_tex,i); \ - ans=__hiloint2double(qt.y, qt.x); \ - } - #else - #define fetch4(ans,i,pos_tex) ans=tex1Dfetch(pos_tex, i); - #define fetch(ans,i,q_tex) ans=tex1Dfetch(q_tex,i); - #endif - #else - #ifdef _DOUBLE_DOUBLE - #define fetch4(ans,i,pos_tex) (ans=*(((double4*)pos_tex) + i)) - #define fetch(ans,i,q_tex) (ans=*(((double *) q_tex) + i)) - #else - #define fetch4(ans,i,pos_tex) (ans=*(((float4*)pos_tex) + i)) - #define fetch(ans,i,q_tex) (ans=*(((float *) q_tex) + i)) - #endif - #endif - - #ifdef _DOUBLE_DOUBLE - #define ucl_exp exp - #define ucl_powr pow - #define ucl_atan atan - #define ucl_cbrt cbrt - #define ucl_ceil ceil - #define ucl_abs fabs - #define ucl_rsqrt rsqrt - #define ucl_sqrt sqrt - #define ucl_recip(x) ((numtyp)1.0/(x)) - - #else - #define ucl_atan atanf - #define ucl_cbrt cbrtf - #define ucl_ceil ceilf - #define ucl_abs fabsf - #define ucl_recip(x) ((numtyp)1.0/(x)) - #define ucl_rsqrt rsqrtf - #define ucl_sqrt sqrtf - - #ifdef NO_HARDWARE_TRANSCENDENTALS - #define ucl_exp expf - #define ucl_powr powf - #else - #define ucl_exp __expf - #define ucl_powr __powf - #endif - #endif -#endif - -// ------------------------------------------------------------------------- -// CUDA DEFINITIONS -// ------------------------------------------------------------------------- - -#ifdef NV_KERNEL - -#define GLOBAL_ID_X threadIdx.x+mul24(blockIdx.x,blockDim.x) -#define GLOBAL_ID_Y threadIdx.y+mul24(blockIdx.y,blockDim.y) -#define GLOBAL_SIZE_X mul24(gridDim.x,blockDim.x); -#define GLOBAL_SIZE_Y mul24(gridDim.y,blockDim.y); -#define THREAD_ID_X threadIdx.x -#define THREAD_ID_Y threadIdx.y -#define BLOCK_ID_X blockIdx.x -#define BLOCK_ID_Y blockIdx.y -#define BLOCK_SIZE_X blockDim.x -#define BLOCK_SIZE_Y blockDim.y -#define __kernel extern "C" __global__ -#define __local __shared__ -#define __global -#define restrict __restrict__ -#define atom_add atomicAdd -#define ucl_inline static __inline__ __device__ - -#ifdef __CUDA_ARCH__ -#define ARCH __CUDA_ARCH__ -#else -#define ARCH 100 -#endif - -#if (ARCH < 200) - -#define THREADS_PER_ATOM 1 -#define THREADS_PER_CHARGE 16 -#define BLOCK_NBOR_BUILD 64 -#define BLOCK_PAIR 64 -#define BLOCK_BIO_PAIR 64 -#define MAX_SHARED_TYPES 8 - -#else - -#if (ARCH < 300) - -#define THREADS_PER_ATOM 4 -#define THREADS_PER_CHARGE 8 -#define BLOCK_NBOR_BUILD 128 -#define BLOCK_PAIR 128 -#define BLOCK_BIO_PAIR 128 -#define MAX_SHARED_TYPES 8 - -#else - -#define THREADS_PER_ATOM 4 -#define THREADS_PER_CHARGE 8 -#define BLOCK_NBOR_BUILD 128 -#define BLOCK_PAIR 256 -#define BLOCK_BIO_PAIR 256 -#define BLOCK_ELLIPSE 128 -#define MAX_SHARED_TYPES 11 - -#if (__CUDACC_VER_MAJOR__ < 9) - -#ifdef _SINGLE_SINGLE -#define shfl_xor __shfl_xor -#else -ucl_inline double shfl_xor(double var, int laneMask, int width) { - int2 tmp; - tmp.x = __double2hiint(var); - tmp.y = __double2loint(var); - tmp.x = __shfl_xor(tmp.x,laneMask,width); - tmp.y = __shfl_xor(tmp.y,laneMask,width); - return __hiloint2double(tmp.x,tmp.y); -} -#endif - -#else - -#ifdef _SINGLE_SINGLE -ucl_inline double shfl_xor(double var, int laneMask, int width) { - return __shfl_xor_sync(0xffffffff, var, laneMask, width); -} -#else -ucl_inline double shfl_xor(double var, int laneMask, int width) { - int2 tmp; - tmp.x = __double2hiint(var); - tmp.y = __double2loint(var); - tmp.x = __shfl_xor_sync(0xffffffff,tmp.x,laneMask,width); - tmp.y = __shfl_xor_sync(0xffffffff,tmp.y,laneMask,width); - return __hiloint2double(tmp.x,tmp.y); -} -#endif - -#endif - -#endif - -#endif - -#define WARP_SIZE 32 -#define PPPM_BLOCK_1D 64 -#define BLOCK_CELL_2D 8 -#define BLOCK_CELL_ID 128 -#define MAX_BIO_SHARED_TYPES 128 - -#ifdef _DOUBLE_DOUBLE -#define fetch4(ans,i,pos_tex) { \ - int4 xy = tex1Dfetch(pos_tex,i*2); \ - int4 zt = tex1Dfetch(pos_tex,i*2+1); \ - ans.x=__hiloint2double(xy.y, xy.x); \ - ans.y=__hiloint2double(xy.w, xy.z); \ - ans.z=__hiloint2double(zt.y, zt.x); \ - ans.w=__hiloint2double(zt.w, zt.z); \ -} -#define fetch(ans,i,q_tex) { \ - int2 qt = tex1Dfetch(q_tex,i); \ - ans=__hiloint2double(qt.y, qt.x); \ -} -#else -#define fetch4(ans,i,pos_tex) ans=tex1Dfetch(pos_tex, i); -#define fetch(ans,i,q_tex) ans=tex1Dfetch(q_tex,i); -#endif - -#if (__CUDA_ARCH__ < 200) -#define fast_mul __mul24 -#define MEM_THREADS 16 -#else -#define fast_mul(X,Y) (X)*(Y) -#define MEM_THREADS 32 -#endif - -#ifdef CUDA_PRE_THREE -struct __builtin_align__(16) _double4 -{ - double x, y, z, w; -}; -typedef struct _double4 double4; -#endif - -#ifdef _DOUBLE_DOUBLE - -#define ucl_exp exp -#define ucl_powr pow -#define ucl_atan atan -#define ucl_cbrt cbrt -#define ucl_ceil ceil -#define ucl_abs fabs -#define ucl_rsqrt rsqrt -#define ucl_sqrt sqrt -#define ucl_recip(x) ((numtyp)1.0/(x)) - -#else - -#define ucl_atan atanf -#define ucl_cbrt cbrtf -#define ucl_ceil ceilf -#define ucl_abs fabsf -#define ucl_recip(x) ((numtyp)1.0/(x)) -#define ucl_rsqrt rsqrtf -#define ucl_sqrt sqrtf - -#ifdef NO_HARDWARE_TRANSCENDENTALS - -#define ucl_exp expf -#define ucl_powr powf - -#else - -#define ucl_exp __expf -#define ucl_powr __powf - -#endif - -#endif - +#if defined(NV_KERNEL) || defined(USE_HIP) +#include "lal_pre_cuda_hip.h" #endif // ------------------------------------------------------------------------- -// NVIDIA GENERIC OPENCL DEFINITIONS +// OPENCL DEVICE CONFIGURATAIONS // ------------------------------------------------------------------------- -#ifdef NV_GENERIC_OCL +// See lal_pre_ocl_config.h for OpenCL device configurations + +#if !defined(NV_KERNEL) && !defined(USE_HIP) #define USE_OPENCL -#define fast_mul mul24 -#define MEM_THREADS 16 -#define THREADS_PER_ATOM 1 -#define THREADS_PER_CHARGE 1 -#define BLOCK_PAIR 64 -#define MAX_SHARED_TYPES 8 -#define BLOCK_NBOR_BUILD 64 -#define BLOCK_BIO_PAIR 64 - -#define WARP_SIZE 32 -#define PPPM_BLOCK_1D 64 -#define BLOCK_CELL_2D 8 -#define BLOCK_CELL_ID 128 -#define MAX_BIO_SHARED_TYPES 128 - -#endif // ------------------------------------------------------------------------- -// NVIDIA FERMI OPENCL DEFINITIONS +// OPENCL KERNEL MACROS // ------------------------------------------------------------------------- -#ifdef FERMI_OCL - -#define USE_OPENCL -#define MEM_THREADS 32 -#define THREADS_PER_ATOM 4 -#define THREADS_PER_CHARGE 8 -#define BLOCK_PAIR 128 -#define MAX_SHARED_TYPES 11 -#define BLOCK_NBOR_BUILD 128 -#define BLOCK_BIO_PAIR 128 - -#define WARP_SIZE 32 -#define PPPM_BLOCK_1D 64 -#define BLOCK_CELL_2D 8 -#define BLOCK_CELL_ID 128 -#define MAX_BIO_SHARED_TYPES 128 - -#endif - -// ------------------------------------------------------------------------- -// NVIDIA KEPLER OPENCL DEFINITIONS -// ------------------------------------------------------------------------- - -#ifdef KEPLER_OCL - -#define USE_OPENCL -#define MEM_THREADS 32 -#define THREADS_PER_ATOM 4 -#define THREADS_PER_CHARGE 8 -#define BLOCK_PAIR 256 -#define MAX_SHARED_TYPES 11 -#define BLOCK_NBOR_BUILD 128 -#define BLOCK_BIO_PAIR 256 -#define BLOCK_ELLIPSE 128 - -#define WARP_SIZE 32 -#define PPPM_BLOCK_1D 64 -#define BLOCK_CELL_2D 8 -#define BLOCK_CELL_ID 128 -#define MAX_BIO_SHARED_TYPES 128 - -#ifndef NO_OCL_PTX -#define ARCH 300 -#ifdef _SINGLE_SINGLE -inline float shfl_xor(float var, int laneMask, int width) { - float ret; - int c; - c = ((WARP_SIZE-width) << 8) | 0x1f; - asm volatile ("shfl.bfly.b32 %0, %1, %2, %3;" : "=f"(ret) : "f"(var), "r"(laneMask), "r"(c)); - return ret; -} +#if (__OPENCL_VERSION__ > 199) +#define NOUNROLL __attribute__((opencl_unroll_hint(1))) #else -#pragma OPENCL EXTENSION cl_khr_fp64 : enable -inline double shfl_xor(double var, int laneMask, int width) { - int c = ((WARP_SIZE-width) << 8) | 0x1f; - int x,y,x2,y2; - double ans; - asm volatile ("mov.b64 {%0, %1}, %2;" : "=r"(y), "=r"(x) : "d"(var)); - asm volatile ("shfl.bfly.b32 %0, %1, %2, %3;" : "=r"(x2) : "r"(x), "r"(laneMask), "r"(c)); - asm volatile ("shfl.bfly.b32 %0, %1, %2, %3;" : "=r"(y2) : "r"(y), "r"(laneMask), "r"(c)); - asm volatile ("mov.b64 %0, {%1, %2};" : "=d"(ans) : "r"(y2), "r"(x2)); - return ans; -} -#endif +#define NOUNROLL #endif -#endif +#define GLOBAL_ID_X get_global_id(0) +#define THREAD_ID_X get_local_id(0) +#define BLOCK_ID_X get_group_id(0) +#define BLOCK_SIZE_X get_local_size(0) +#define GLOBAL_SIZE_X get_global_size(0) +#define THREAD_ID_Y get_local_id(1) +#define BLOCK_ID_Y get_group_id(1) +#define NUM_BLOCKS_X get_num_groups(0) +#define __syncthreads() barrier(CLK_LOCAL_MEM_FENCE) +#define ucl_inline inline // ------------------------------------------------------------------------- -// AMD CYPRESS OPENCL DEFINITIONS +// OPENCL KERNEL MACROS - TEXTURES // ------------------------------------------------------------------------- -#ifdef CYPRESS_OCL - -#define USE_OPENCL -#define MEM_THREADS 32 -#define THREADS_PER_ATOM 4 -#define THREADS_PER_CHARGE 8 -#define BLOCK_PAIR 128 -#define MAX_SHARED_TYPES 8 -#define BLOCK_NBOR_BUILD 64 -#define BLOCK_BIO_PAIR 64 - -#define WARP_SIZE 64 -#define PPPM_BLOCK_1D 64 -#define BLOCK_CELL_2D 8 -#define BLOCK_CELL_ID 128 -#define MAX_BIO_SHARED_TYPES 128 - -#endif +#define fetch4(ans,i,x) ans=x[i] +#define fetch(ans,i,q) ans=q[i] // ------------------------------------------------------------------------- -// INTEL CPU OPENCL DEFINITIONS +// OPENCL KERNEL MACROS - MATH // ------------------------------------------------------------------------- -#ifdef INTEL_OCL - -#define USE_OPENCL -#define MEM_THREADS 16 -#define THREADS_PER_ATOM 1 -#define THREADS_PER_CHARGE 1 -#define BLOCK_PAIR 1 -#define MAX_SHARED_TYPES 0 -#define BLOCK_NBOR_BUILD 4 -#define BLOCK_BIO_PAIR 2 -#define BLOCK_ELLIPSE 2 - -#define WARP_SIZE 1 -#define PPPM_BLOCK_1D 32 -#define BLOCK_CELL_2D 1 -#define BLOCK_CELL_ID 2 -#define MAX_BIO_SHARED_TYPES 0 - -#endif - -// ------------------------------------------------------------------------- -// INTEL PHI OPENCL DEFINITIONS -// ------------------------------------------------------------------------- - -#ifdef PHI_OCL - -#define USE_OPENCL -#define MEM_THREADS 16 -#define THREADS_PER_ATOM 1 -#define THREADS_PER_CHARGE 1 -#define BLOCK_PAIR 16 -#define MAX_SHARED_TYPES 0 -#define BLOCK_NBOR_BUILD 16 -#define BLOCK_BIO_PAIR 16 -#define BLOCK_ELLIPSE 16 - -#define WARP_SIZE 1 -#define PPPM_BLOCK_1D 32 -#define BLOCK_CELL_2D 4 -#define BLOCK_CELL_ID 16 -#define MAX_BIO_SHARED_TYPES 0 - -#endif - -// ------------------------------------------------------------------------- -// GENERIC OPENCL DEFINITIONS -// ------------------------------------------------------------------------- - -#ifdef GENERIC_OCL - -#define USE_OPENCL -#define MEM_THREADS 16 -#define THREADS_PER_ATOM 1 -#define THREADS_PER_CHARGE 1 -#define BLOCK_PAIR 64 -#define MAX_SHARED_TYPES 8 -#define BLOCK_NBOR_BUILD 64 -#define BLOCK_BIO_PAIR 64 - -#define WARP_SIZE 1 -#define PPPM_BLOCK_1D 64 -#define BLOCK_CELL_2D 8 -#define BLOCK_CELL_ID 128 -#define MAX_BIO_SHARED_TYPES 128 - -#endif - -// ------------------------------------------------------------------------- -// OPENCL Stuff for All Hardware -// ------------------------------------------------------------------------- -#ifdef USE_OPENCL - #ifndef _SINGLE_SINGLE #ifndef cl_khr_fp64 @@ -589,48 +160,14 @@ inline double shfl_xor(double var, int laneMask, int width) { #endif -#ifndef fast_mul #define fast_mul(X,Y) (X)*(Y) -#endif - -#ifndef ARCH -#define ARCH 0 -#endif - -#ifndef DRIVER -#define DRIVER 0 -#endif - -#define GLOBAL_ID_X get_global_id(0) -#define THREAD_ID_X get_local_id(0) -#define BLOCK_ID_X get_group_id(0) -#define BLOCK_SIZE_X get_local_size(0) -#define GLOBAL_SIZE_X get_global_size(0) -#define THREAD_ID_Y get_local_id(1) -#define BLOCK_ID_Y get_group_id(1) -#define __syncthreads() barrier(CLK_LOCAL_MEM_FENCE) -#define ucl_inline inline -#define fetch4(ans,i,x) ans=x[i] -#define fetch(ans,i,q) ans=q[i] #define ucl_atan atan #define ucl_cbrt cbrt #define ucl_ceil ceil #define ucl_abs fabs -#ifdef _DOUBLE_DOUBLE -#define NO_HARDWARE_TRANSCENDENTALS -#endif - -#ifdef NO_HARDWARE_TRANSCENDENTALS - -#define ucl_exp exp -#define ucl_powr powr -#define ucl_rsqrt rsqrt -#define ucl_sqrt sqrt -#define ucl_recip(x) ((numtyp)1.0/(x)) - -#else +#if defined(FAST_MATH) && !defined(_DOUBLE_DOUBLE) #define ucl_exp native_exp #define ucl_powr native_powr @@ -638,23 +175,128 @@ inline double shfl_xor(double var, int laneMask, int width) { #define ucl_sqrt native_sqrt #define ucl_recip native_recip +#else + +#define ucl_exp exp +#define ucl_powr powr +#define ucl_rsqrt rsqrt +#define ucl_sqrt sqrt +#define ucl_recip(x) ((numtyp)1.0/(x)) + #endif +// ------------------------------------------------------------------------- +// OPENCL KERNEL MACROS - SHUFFLE +// ------------------------------------------------------------------------- + +#if (SHUFFLE_AVAIL == 1) + #ifdef cl_intel_subgroups + #pragma OPENCL EXTENSION cl_intel_subgroups : enable + #define shfl_down(var, delta, width) \ + intel_sub_group_shuffle_down(var, var, delta) + #define shfl_xor(var, lanemask, width) \ + intel_sub_group_shuffle_xor(var, lanemask) + #define simd_broadcast_i(var, src, width) sub_group_broadcast(var, src) + #define simd_broadcast_f(var, src, width) sub_group_broadcast(var, src) + #define simd_broadcast_d(var, src, width) sub_group_broadcast(var, src) + #else + #ifdef _SINGLE_SINGLE + inline float shfl_down(float var, unsigned int delta, int width) { + float ret; + int c; + c = ((SIMD_SIZE-width) << 8) | 0x1f; + asm volatile ("shfl.sync.down.b32 %0, %1, %2, %3, %4;" : "=f"(ret) : "f"(var), "r"(delta), "r"(c), "r"(0xffffffff)); + return ret; + } + inline float shfl_xor(float var, unsigned int lanemask, int width) { + float ret; + int c; + c = ((SIMD_SIZE-width) << 8) | 0x1f; + asm volatile ("shfl.sync.bfly.b32 %0, %1, %2, %3, %4;" : "=f"(ret) : "f"(var), "r"(lanemask), "r"(c), "r"(0xffffffff)); + return ret; + } + #else + inline double shfl_down(double var, unsigned int delta, int width) { + int c = ((SIMD_SIZE-width) << 8) | 0x1f; + int x,y,x2,y2; + double ans; + asm volatile ("mov.b64 {%0, %1}, %2;" : "=r"(y), "=r"(x) : "d"(var)); + asm volatile ("shfl.sync.down.b32 %0, %1, %2, %3, %4;" : "=r"(x2) : "r"(x), "r"(delta), "r"(c), "r"(0xffffffff)); + asm volatile ("shfl.sync.down.b32 %0, %1, %2, %3, %4;" : "=r"(y2) : "r"(y), "r"(delta), "r"(c), "r"(0xffffffff)); + asm volatile ("mov.b64 %0, {%1, %2};" : "=d"(ans) : "r"(y2), "r"(x2)); + return ans; + } + inline double shfl_xor(double var, unsigned int lanemask, int width) { + int c = ((SIMD_SIZE-width) << 8) | 0x1f; + int x,y,x2,y2; + double ans; + asm volatile ("mov.b64 {%0, %1}, %2;" : "=r"(y), "=r"(x) : "d"(var)); + asm volatile ("shfl.sync.bfly.b32 %0, %1, %2, %3, %4;" : "=r"(x2) : "r"(x), "r"(lanemask), "r"(c), "r"(0xffffffff)); + asm volatile ("shfl.sync.bfly.b32 %0, %1, %2, %3, %4;" : "=r"(y2) : "r"(y), "r"(lanemask), "r"(c), "r"(0xffffffff)); + asm volatile ("mov.b64 %0, {%1, %2};" : "=d"(ans) : "r"(y2), "r"(x2)); + return ans; + } + #endif + inline int simd_broadcast_i(int var, unsigned int src, int width) { + int ret; + int c; + c = ((SIMD_SIZE-width) << 8) | 0x1f; + asm volatile ("shfl.sync.idx.b32 %0, %1, %2, %3, %4;" : "=f"(ret) : "f"(var), "r"(src), "r"(c), "r"(0xffffffff)); + return ret; + } + inline float simd_broadcast_f(float var, unsigned int src, int width) { + float ret; + int c; + c = ((SIMD_SIZE-width) << 8) | 0x1f; + asm volatile ("shfl.sync.idx.b32 %0, %1, %2, %3, %4;" : "=f"(ret) : "f"(var), "r"(src), "r"(c), "r"(0xffffffff)); + return ret; + } + #ifdef _DOUBLE_DOUBLE + inline double simd_broadcast_d(double var, unsigned int src, int width) { + int c = ((SIMD_SIZE-width) << 8) | 0x1f; + int x,y,x2,y2; + double ans; + asm volatile ("mov.b64 {%0, %1}, %2;" : "=r"(y), "=r"(x) : "d"(var)); + asm volatile ("shfl.sync.idx.b32 %0, %1, %2, %3, %4;" : "=r"(x2) : "r"(x), "r"(src), "r"(c), "r"(0xffffffff)); + asm volatile ("shfl.sync.idx.b32 %0, %1, %2, %3, %4;" : "=r"(y2) : "r"(y), "r"(src), "r"(c), "r"(0xffffffff)); + asm volatile ("mov.b64 %0, {%1, %2};" : "=d"(ans) : "r"(y2), "r"(x2)); + return ans; + } + #endif + #endif +#endif + +// ------------------------------------------------------------------------- +// OPENCL KERNEL MACROS - SUBGROUPS +// ------------------------------------------------------------------------- + +#ifdef USE_OPENCL_SUBGROUPS + #ifndef cl_intel_subgroups + #pragma OPENCL EXTENSION cl_khr_subgroups : enable + #endif + #define simdsync() sub_group_barrier(CLK_LOCAL_MEM_FENCE) + #define simd_size() get_max_sub_group_size() +#else + #define simdsync() + #define simd_size() SIMD_SIZE +#endif + +// ------------------------------------------------------------------------- +// END OPENCL DEFINITIONS +// ------------------------------------------------------------------------- + #endif // ------------------------------------------------------------------------- // ARCHITECTURE INDEPENDENT DEFINITIONS // ------------------------------------------------------------------------- -#ifndef PPPM_MAX_SPLINE -#define PPPM_MAX_SPLINE 8 -#endif - #ifdef _DOUBLE_DOUBLE #define numtyp double #define numtyp2 double2 #define numtyp4 double4 #define acctyp double +#define acctyp2 double2 #define acctyp4 double4 #endif @@ -663,6 +305,7 @@ inline double shfl_xor(double var, int laneMask, int width) { #define numtyp2 float2 #define numtyp4 float4 #define acctyp double +#define acctyp2 double2 #define acctyp4 double4 #endif @@ -671,6 +314,7 @@ inline double shfl_xor(double var, int laneMask, int width) { #define numtyp2 float2 #define numtyp4 float4 #define acctyp float +#define acctyp2 float2 #define acctyp4 float4 #endif @@ -686,11 +330,9 @@ inline double shfl_xor(double var, int laneMask, int width) { #define NEIGHMASK 0x3FFFFFFF ucl_inline int sbmask(int j) { return j >> SBBITS & 3; }; -#ifndef BLOCK_ELLIPSE -#define BLOCK_ELLIPSE BLOCK_PAIR -#endif - -// default to 32-bit smallint and other ints, 64-bit bigint: same as defined in src/lmptype.h -#if !defined(LAMMPS_SMALLSMALL) && !defined(LAMMPS_BIGBIG) && !defined(LAMMPS_SMALLBIG) +// default to 32-bit smallint and other ints, 64-bit bigint: +// same as defined in src/lmptype.h +#if !defined(LAMMPS_SMALLSMALL) && !defined(LAMMPS_BIGBIG) && \ + !defined(LAMMPS_SMALLBIG) #define LAMMPS_SMALLBIG #endif diff --git a/lib/gpu/lal_re_squared.cpp b/lib/gpu/lal_re_squared.cpp index 81dc3b13a4..aabfb9d39f 100644 --- a/lib/gpu/lal_re_squared.cpp +++ b/lib/gpu/lal_re_squared.cpp @@ -116,7 +116,7 @@ int RESquaredT::init(const int ntypes, double **host_shape, double **host_well, host_write[i*4+2]=host_shape[i][2]; } UCL_H_Vec view4; - view4.view((numtyp4*)host_write.begin(),shape.numel(),*(this->ucl_device)); + view4.view(host_write,shape.numel()); ucl_copy(shape,view4,false); well.alloc(ntypes,*(this->ucl_device),UCL_READ_ONLY); @@ -125,7 +125,7 @@ int RESquaredT::init(const int ntypes, double **host_shape, double **host_well, host_write[i*4+1]=host_well[i][1]; host_write[i*4+2]=host_well[i][2]; } - view4.view((numtyp4*)host_write.begin(),well.numel(),*(this->ucl_device)); + view4.view(host_write,well.numel()); ucl_copy(well,view4,false); _allocated=true; @@ -172,18 +172,8 @@ double RESquaredT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void RESquaredT::loop(const bool _eflag, const bool _vflag) { +int RESquaredT::loop(const int eflag, const int vflag) { const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; int GX=0, NGX; int stride=this->nbor->nbor_pitch(); @@ -201,8 +191,8 @@ void RESquaredT::loop(const bool _eflag, const bool _vflag) { this->time_nbor1.stop(); this->time_ellipsoid.start(); - this->k_ellipsoid.set_size(GX,BX); - this->k_ellipsoid.run(&this->atom->x, &this->atom->quat, + this->k_elps_sel->set_size(GX,BX); + this->k_elps_sel->run(&this->atom->x, &this->atom->quat, &this->shape, &this->well, &this->special_lj, &this->sigma_epsilon, &this->_lj_types, &this->nbor->dev_nbor, &stride, @@ -218,8 +208,8 @@ void RESquaredT::loop(const bool _eflag, const bool _vflag) { this->time_nbor2.stop(); this->time_ellipsoid2.start(); - this->k_ellipsoid_sphere.set_size(GX,BX); - this->k_ellipsoid_sphere.run(&this->atom->x, &this->atom->quat, + this->k_elps_sphere_sel->set_size(GX,BX); + this->k_elps_sphere_sel->run(&this->atom->x, &this->atom->quat, &this->shape, &this->well, &this->special_lj, &this->sigma_epsilon, &this->_lj_types, &this->nbor->dev_nbor, &stride, @@ -233,7 +223,7 @@ void RESquaredT::loop(const bool _eflag, const bool _vflag) { this->time_nbor3.zero(); this->time_ellipsoid3.zero(); this->time_lj.zero(); - return; + return ainum; } // ------------ SPHERE_ELLIPSE --------------- @@ -249,8 +239,8 @@ void RESquaredT::loop(const bool _eflag, const bool _vflag) { this->time_nbor3.stop(); this->time_ellipsoid3.start(); - this->k_sphere_ellipsoid.set_size(GX,BX); - this->k_sphere_ellipsoid.run(&this->atom->x, &this->atom->quat, + this->k_sphere_elps_sel->set_size(GX,BX); + this->k_sphere_elps_sel->run(&this->atom->x, &this->atom->quat, &this->shape, &this->well, &this->special_lj, &this->sigma_epsilon, &this->_lj_types, &this->nbor->dev_nbor, &stride, @@ -277,8 +267,8 @@ void RESquaredT::loop(const bool _eflag, const bool _vflag) { this->time_lj.start(); if (this->_last_ellipseans->inum()) { if (this->_shared_types) { - this->k_lj_fast.set_size(GX,BX); - this->k_lj_fast.run(&this->atom->x, &this->lj1, &this->lj3, + this->k_lj_sel->set_size(GX,BX); + this->k_lj_sel->run(&this->atom->x, &this->lj1, &this->lj3, &this->special_lj, &stride, &this->nbor->dev_packed, &this->ans->force, &this->ans->engv, &this->dev_error, @@ -303,8 +293,8 @@ void RESquaredT::loop(const bool _eflag, const bool _vflag) { ELLIPSE_ELLIPSE,_shared_types,_lj_types); this->time_nbor1.stop(); this->time_ellipsoid.start(); - this->k_ellipsoid.set_size(GX,BX); - this->k_ellipsoid.run(&this->atom->x, &this->atom->quat, + this->k_elps_sel->set_size(GX,BX); + this->k_elps_sel->run(&this->atom->x, &this->atom->quat, &this->shape, &this->well, &this->special_lj, &this->sigma_epsilon, &this->_lj_types, &this->nbor->dev_nbor, &stride, &this->ans->force, @@ -312,6 +302,7 @@ void RESquaredT::loop(const bool _eflag, const bool _vflag) { &eflag, &vflag, &ainum, &this->_threads_per_atom); this->time_ellipsoid.stop(); } + return ainum; } template class RESquared; diff --git a/lib/gpu/lal_re_squared.cu b/lib/gpu/lal_re_squared.cu index 8852a46913..c69a338749 100644 --- a/lib/gpu/lal_re_squared.cu +++ b/lib/gpu/lal_re_squared.cu @@ -51,33 +51,30 @@ __kernel void k_resquared(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_ellipse(); + sp_lj[0]=splj[0]; sp_lj[1]=splj[1]; sp_lj[2]=splj[2]; sp_lj[3]=splj[3]; - __local numtyp b_alpha, cr60; - b_alpha=(numtyp)45.0/(numtyp)56.0; - cr60=ucl_cbrt((numtyp)60.0); + const numtyp b_alpha=(numtyp)45.0/(numtyp)56.0; + const numtyp cr60=ucl_cbrt((numtyp)60.0); - acctyp energy=(acctyp)0; - acctyp4 f; - f.x=(acctyp)0; - f.y=(acctyp)0; - f.z=(acctyp)0; - acctyp4 tor; - tor.x=(acctyp)0; - tor.y=(acctyp)0; - tor.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp4 f, tor; + f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; + tor.x=(acctyp)0; tor.y=(acctyp)0; tor.z=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) + if (EVFLAG && vflag) virial[0]+=-r[0]*force; } else if (i==1) { f.y+=force; - if (vflag>0) { + if (EVFLAG && vflag) { virial[1]+=-r[1]*force; virial[3]+=-r[0]*force; } } else { f.z+=force; - if (vflag>0) { + if (EVFLAG && vflag) { virial[2]+=-r[2]*force; virial[4]+=-r[0]*force; virial[5]+=-r[1]*force; @@ -452,8 +449,7 @@ __kernel void k_resquared(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_t(f,tor,energy,virial,ii,astride,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_t(f,tor,energy,virial,ii,astride,tid,t_per_atom,offset,eflag, + vflag,ans,engv,inum); } - diff --git a/lib/gpu/lal_re_squared.h b/lib/gpu/lal_re_squared.h index 9e4f4af67a..1b0a837764 100644 --- a/lib/gpu/lal_re_squared.h +++ b/lib/gpu/lal_re_squared.h @@ -82,7 +82,7 @@ class RESquared : public BaseEllipsoid { private: bool _allocated; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_re_squared_lj.cu b/lib/gpu/lal_re_squared_lj.cu index 112a4db8d9..ca1b08facd 100644 --- a/lib/gpu/lal_re_squared_lj.cu +++ b/lib/gpu/lal_re_squared_lj.cu @@ -17,12 +17,18 @@ #include "lal_ellipsoid_extra.h" #endif -#if (ARCH < 300) +#if (SHUFFLE_AVAIL == 0) +#define local_allocate_store_ellipse_lj local_allocate_store_ellipse +#else +#define local_allocate_store_ellipse_lj() \ + __local acctyp red_acc[7][BLOCK_ELLIPSE / SIMD_SIZE]; +#endif + +#if (SHUFFLE_AVAIL == 0) #define store_answers_rt(f, tor, energy, virial, ii, astride, tid, \ - t_per_atom, offset, eflag, vflag, ans, engv) \ + t_per_atom, offset, eflag, vflag, ans, engv, inum) \ if (t_per_atom>1) { \ - __local acctyp red_acc[7][BLOCK_PAIR]; \ red_acc[0][tid]=f.x; \ red_acc[1][tid]=f.y; \ red_acc[2][tid]=f.z; \ @@ -30,6 +36,7 @@ red_acc[4][tid]=tor.y; \ red_acc[5][tid]=tor.z; \ for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ + simdsync(); \ if (offset < s) { \ for (int r=0; r<6; r++) \ red_acc[r][tid] += red_acc[r][tid+s]; \ @@ -41,28 +48,39 @@ tor.x=red_acc[3][tid]; \ tor.y=red_acc[4][tid]; \ tor.z=red_acc[5][tid]; \ - if (eflag>0 || vflag>0) { \ - for (int r=0; r<6; r++) \ - red_acc[r][tid]=virial[r]; \ - red_acc[6][tid]=energy; \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - if (offset < s) { \ - for (int r=0; r<7; r++) \ - red_acc[r][tid] += red_acc[r][tid+s]; \ + if (EVFLAG && (eflag || vflag)) { \ + if (vflag) { \ + simdsync(); \ + for (int r=0; r<6; r++) \ + red_acc[r][tid]=virial[r]; \ + for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ + simdsync(); \ + if (offset < s) { \ + for (int r=0; r<6; r++) \ + red_acc[r][tid] += red_acc[r][tid+s]; \ + } \ + } \ + for (int r=0; r<6; r++) \ + virial[r]=red_acc[r][tid]; \ + } \ + if (eflag) { \ + simdsync(); \ + red_acc[0][tid]=energy; \ + for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ + simdsync(); \ + if (offset < s) red_acc[0][tid] += red_acc[0][tid+s]; \ } \ } \ - for (int r=0; r<6; r++) \ - virial[r]=red_acc[r][tid]; \ - energy=red_acc[6][tid]; \ + energy=red_acc[0][tid]; \ } \ } \ - if (offset==0) { \ + if (offset==0 && ii0) { \ + if (EVFLAG && eflag) { \ *ap1+=energy*(acctyp)0.5; \ ap1+=astride; \ } \ - if (vflag>0) { \ + if (EVFLAG && vflag) { \ for (int i=0; i<6; i++) { \ *ap1+=virial[i]*(acctyp)0.5; \ ap1+=astride; \ @@ -82,32 +100,32 @@ #else -#define store_answers_rt(f, tor, energy, virial, ii, astride, tid, \ - t_per_atom, offset, eflag, vflag, ans, engv) \ - if (t_per_atom>1) { \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - f.x += shfl_xor(f.x, s, t_per_atom); \ - f.y += shfl_xor(f.y, s, t_per_atom); \ - f.z += shfl_xor(f.z, s, t_per_atom); \ - tor.x += shfl_xor(tor.x, s, t_per_atom); \ - tor.y += shfl_xor(tor.y, s, t_per_atom); \ - tor.z += shfl_xor(tor.z, s, t_per_atom); \ - energy += shfl_xor(energy, s, t_per_atom); \ +#define store_answers_rt(f, tor, energy, virial, ii, astride, tid, \ + t_per_atom, offset, eflag, vflag, ans, engv, inum) \ + if (t_per_atom>1) { \ + for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ + f.x += shfl_down(f.x, s, t_per_atom); \ + f.y += shfl_down(f.y, s, t_per_atom); \ + f.z += shfl_down(f.z, s, t_per_atom); \ + tor.x += shfl_down(tor.x, s, t_per_atom); \ + tor.y += shfl_down(tor.y, s, t_per_atom); \ + tor.z += shfl_down(tor.z, s, t_per_atom); \ + energy += shfl_down(energy, s, t_per_atom); \ } \ - if (vflag>0) { \ + if (EVFLAG && vflag) { \ for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ for (int r=0; r<6; r++) \ - virial[r] += shfl_xor(virial[r], s, t_per_atom); \ + virial[r] += shfl_down(virial[r], s, t_per_atom); \ } \ } \ } \ - if (offset==0) { \ + if (offset==0 && ii0) { \ + if (EVFLAG && eflag) { \ *ap1+=energy*(acctyp)0.5; \ ap1+=astride; \ } \ - if (vflag>0) { \ + if (EVFLAG && vflag) { \ for (int i=0; i<6; i++) { \ *ap1+=virial[i]*(acctyp)0.5; \ ap1+=astride; \ @@ -147,35 +165,34 @@ __kernel void k_resquared_ellipsoid_sphere(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_ellipse(); + sp_lj[0]=splj[0]; sp_lj[1]=splj[1]; sp_lj[2]=splj[2]; sp_lj[3]=splj[3]; - __local numtyp b_alpha, cr60, solv_f_a, solv_f_r; - b_alpha=(numtyp)45.0/(numtyp)56.0; - cr60=ucl_cbrt((numtyp)60.0); - solv_f_a = (numtyp)3.0/((numtyp)16.0*ucl_atan((numtyp)1.0)*-(numtyp)36.0); - solv_f_r = (numtyp)3.0/((numtyp)16.0*ucl_atan((numtyp)1.0)*(numtyp)2025.0); + const numtyp b_alpha=(numtyp)45.0/(numtyp)56.0; + const numtyp cr60=ucl_cbrt((numtyp)60.0); + const numtyp solv_f_a = + (numtyp)3.0/((numtyp)16.0*ucl_atan((numtyp)1.0)*-(numtyp)36.0); + const numtyp solv_f_r = + (numtyp)3.0/((numtyp)16.0*ucl_atan((numtyp)1.0)*(numtyp)2025.0); - acctyp energy=(acctyp)0; - acctyp4 f; - f.x=(acctyp)0; - f.y=(acctyp)0; - f.z=(acctyp)0; - acctyp4 tor; - tor.x=(acctyp)0; - tor.y=(acctyp)0; - tor.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp4 f, tor; + f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; + tor.x=(acctyp)0; tor.y=(acctyp)0; tor.z=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) + if (EVFLAG && vflag) virial[0]+=-r[0]*force; } else if (i==1) { f.y+=force; - if (vflag>0) { + if (EVFLAG && vflag) { virial[1]+=-r[1]*force; virial[3]+=-r[0]*force; } } else { f.z+=force; - if (vflag>0) { + if (EVFLAG && vflag) { virial[2]+=-r[2]*force; virial[4]+=-r[0]*force; virial[5]+=-r[1]*force; @@ -378,9 +395,9 @@ __kernel void k_resquared_ellipsoid_sphere(const __global numtyp4 *restrict x_, } } // for nbor - store_answers_rt(f,tor,energy,virial,ii,astride,tid,t_per_atom,offset,eflag, - vflag,ans,engv); } // if ii + store_answers_rt(f,tor,energy,virial,ii,astride,tid,t_per_atom,offset, + eflag,vflag,ans,engv,inum); } __kernel void k_resquared_sphere_ellipsoid(const __global numtyp4 *restrict x_, @@ -403,31 +420,33 @@ __kernel void k_resquared_sphere_ellipsoid(const __global numtyp4 *restrict x_, ii+=start; __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_ellipse_lj(); + sp_lj[0]=splj[0]; sp_lj[1]=splj[1]; sp_lj[2]=splj[2]; sp_lj[3]=splj[3]; - __local numtyp b_alpha, cr60, solv_f_a, solv_f_r; - b_alpha=(numtyp)45.0/(numtyp)56.0; - cr60=ucl_cbrt((numtyp)60.0); - solv_f_a = (numtyp)3.0/((numtyp)16.0*ucl_atan((numtyp)1.0)*-(numtyp)36.0); - solv_f_r = (numtyp)3.0/((numtyp)16.0*ucl_atan((numtyp)1.0)*(numtyp)2025.0); + const numtyp b_alpha=(numtyp)45.0/(numtyp)56.0; + const numtyp cr60=ucl_cbrt((numtyp)60.0); + const numtyp solv_f_a = + (numtyp)3.0/((numtyp)16.0*ucl_atan((numtyp)1.0)*-(numtyp)36.0); + const numtyp solv_f_r = + (numtyp)3.0/((numtyp)16.0*ucl_atan((numtyp)1.0)*(numtyp)2025.0); - acctyp energy=(acctyp)0; acctyp4 f; - f.x=(acctyp)0; - f.y=(acctyp)0; - f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) + if (EVFLAG && vflag) virial[0]+=-r[0]*force; } else if (i==1) { f.y+=force; - if (vflag>0) { + if (EVFLAG && vflag) { virial[1]+=-r[1]*force; virial[3]+=-r[0]*force; } } else { f.z+=force; - if (vflag>0) { + if (EVFLAG && vflag) { virial[2]+=-r[2]*force; virial[4]+=-r[0]*force; virial[5]+=-r[1]*force; @@ -579,9 +598,9 @@ __kernel void k_resquared_sphere_ellipsoid(const __global numtyp4 *restrict x_, } } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } __kernel void k_resquared_lj(const __global numtyp4 *restrict x_, @@ -601,26 +620,27 @@ __kernel void k_resquared_lj(const __global numtyp4 *restrict x_, ii+=start; __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_ellipse(); + sp_lj[0]=gum[0]; sp_lj[1]=gum[1]; sp_lj[2]=gum[2]; sp_lj[3]=gum[3]; - acctyp energy=(acctyp)0; acctyp4 f; - f.x=(acctyp)0; - f.y=(acctyp)0; - f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { numtyp e=r6inv*(lj3[ii].x*r6inv-lj3[ii].y); energy+=factor_lj*(e-lj3[ii].z); } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -666,9 +686,9 @@ __kernel void k_resquared_lj(const __global numtyp4 *restrict x_, } } } // for nbor - acc_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + acc_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } __kernel void k_resquared_lj_fast(const __global numtyp4 *restrict x_, @@ -690,31 +710,32 @@ __kernel void k_resquared_lj_fast(const __global numtyp4 *restrict x_, __local numtyp sp_lj[4]; __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; + int n_stride; + local_allocate_store_ellipse(); + if (tid<4) sp_lj[tid]=gum[tid]; if (tid0) + if (EVFLAG && eflag) lj3[tid]=lj3_in[tid]; } - acctyp energy=(acctyp)0; acctyp4 f; - f.x=(acctyp)0; - f.y=(acctyp)0; - f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } __syncthreads(); if (ii0) { + if (EVFLAG && eflag) { numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y); energy+=factor_lj*(e-lj3[mtype].z); } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -760,8 +781,7 @@ __kernel void k_resquared_lj_fast(const __global numtyp4 *restrict x_, } } // for nbor - acc_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + acc_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } - diff --git a/lib/gpu/lal_soft.cpp b/lib/gpu/lal_soft.cpp index 8e944fa0a5..e77be5a011 100644 --- a/lib/gpu/lal_soft.cpp +++ b/lib/gpu/lal_soft.cpp @@ -121,20 +121,9 @@ double SoftT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void SoftT::loop(const bool _eflag, const bool _vflag) { +int SoftT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -142,8 +131,8 @@ void SoftT::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &coeff, &sp_lj, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &coeff, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom); @@ -155,6 +144,7 @@ void SoftT::loop(const bool _eflag, const bool _vflag) { &ainum, &nbor_pitch, &this->_threads_per_atom); } this->time_pair.stop(); + return GX; } template class Soft; diff --git a/lib/gpu/lal_soft.cu b/lib/gpu/lal_soft.cu index 5df34e7b1d..74ac0e0c97 100644 --- a/lib/gpu/lal_soft.cu +++ b/lib/gpu/lal_soft.cu @@ -40,22 +40,25 @@ __kernel void k_soft(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_pair(); + sp_lj[0]=sp_lj_in[0]; sp_lj[1]=sp_lj_in[1]; sp_lj[2]=sp_lj_in[2]; sp_lj[3]=sp_lj_in[3]; - acctyp energy=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { numtyp e=coeff[mtype].x * ((numtyp)1.0+cos(arg)); energy+=factor_lj*e; } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -106,9 +109,9 @@ __kernel void k_soft(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } __kernel void k_soft_fast(const __global numtyp4 *restrict x_, @@ -125,25 +128,28 @@ __kernel void k_soft_fast(const __global numtyp4 *restrict x_, __local numtyp4 coeff[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_pair(); + if (tid<4) sp_lj[tid]=sp_lj_in[tid]; if (tid0) { + if (EVFLAG && eflag) { numtyp e=coeff[mtype].x * ((numtyp)1.0+cos(arg)); energy+=factor_lj*e; } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -194,8 +200,8 @@ __kernel void k_soft_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } diff --git a/lib/gpu/lal_soft.h b/lib/gpu/lal_soft.h index b33314ee03..fd86f62927 100644 --- a/lib/gpu/lal_soft.h +++ b/lib/gpu/lal_soft.h @@ -73,7 +73,7 @@ class Soft : public BaseAtomic { private: bool _allocated; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_soft_ext.cpp b/lib/gpu/lal_soft_ext.cpp index 7c0cbe7973..a32a5e5a00 100644 --- a/lib/gpu/lal_soft_ext.cpp +++ b/lib/gpu/lal_soft_ext.cpp @@ -55,7 +55,7 @@ int soft_gpu_init(const int ntypes, double **cutsq, double **host_prefactor, int init_ok=0; if (world_me==0) init_ok=SLMF.init(ntypes, cutsq, host_prefactor, host_cut, - special_lj, inum, nall, 300, + special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); SLMF.device->world_barrier(); @@ -73,7 +73,7 @@ int soft_gpu_init(const int ntypes, double **cutsq, double **host_prefactor, } if (gpu_rank==i && world_me!=0) init_ok=SLMF.init(ntypes, cutsq, host_prefactor, host_cut, - special_lj, inum, nall, 300, maxspecial, + special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); SLMF.device->gpu_barrier(); diff --git a/lib/gpu/lal_sw.cpp b/lib/gpu/lal_sw.cpp index 5c7bd45c76..eb42c710cc 100644 --- a/lib/gpu/lal_sw.cpp +++ b/lib/gpu/lal_sw.cpp @@ -43,114 +43,83 @@ int SWT::bytes_per_atom(const int max_nbors) const { } template -int SWT::init(const int ntypes, const int nlocal, const int nall, const int max_nbors, - const double cell_size, const double gpu_split, FILE *_screen, - int* host_map, const int nelements, int*** host_elem2param, const int nparams, - const double* epsilon, const double* sigma, - const double* lambda, const double* gamma, - const double* costheta, const double* biga, - const double* bigb, const double* powerp, - const double* powerq, const double* cut, const double* cutsq) -{ +int SWT::init(const int ntypes, const int nlocal, const int nall, + const int max_nbors, const double cell_size, + const double gpu_split, FILE *_screen, double **ncutsq, + double **ncut, double **sigma, double **powerp, double **powerq, + double **sigma_gamma, double **c1, double **c2, double **c3, + double **c4, double **c5, double **c6, double ***lambda_epsilon, + double ***costheta, const int *map, int ***e2param) { + _lj_types=ntypes; + + int oldparam=-1; + int onetype=-1; + int onetype3=0; + int spq=1; + int mtypes=0; + #ifdef USE_OPENCL + for (int ii=1; ii1) onetype=-1; + #endif + int success; success=this->init_three(nlocal,nall,max_nbors,0,cell_size,gpu_split, _screen,sw,"k_sw","k_sw_three_center", - "k_sw_three_end","k_sw_short_nbor"); + "k_sw_three_end","k_sw_short_nbor",onetype, + onetype3,spq); if (success!=0) return success; - // If atom type constants fit in shared memory use fast kernel - int lj_types=ntypes; - shared_types=false; - int max_shared_types=this->device->max_shared_types(); - if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) { - lj_types=max_shared_types; - shared_types=true; - } - _lj_types=lj_types; + UCL_H_Vec host_write(ntypes*ntypes*ntypes*4,*(this->ucl_device), + UCL_WRITE_ONLY); + host_write.zero(); - _nparams = nparams; - _nelements = nelements; - - UCL_H_Vec dview(nparams,*(this->ucl_device), - UCL_WRITE_ONLY); - - for (int i=0; i 0.0 && ncutsq[i][j]>=ccutsq) + ncutsq[i][j]=ccutsq*0.98; } // pack coefficients into arrays - sw1.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY); - - for (int i=0; i(epsilon[i]); - dview[i].y=static_cast(sigma[i]); - dview[i].z=static_cast(lambda[i]); - dview[i].w=static_cast(gamma[i]); - } - - ucl_copy(sw1,dview,false); - sw1_tex.get_texture(*(this->pair_program),"sw1_tex"); - sw1_tex.bind_float(sw1,4); - - sw2.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY); - - for (int i=0; i(biga[i]); - dview[i].y=static_cast(bigb[i]); - dview[i].z=static_cast(powerp[i]); - dview[i].w=static_cast(powerq[i]); - } - - ucl_copy(sw2,dview,false); - sw2_tex.get_texture(*(this->pair_program),"sw2_tex"); - sw2_tex.bind_float(sw2,4); - - sw3.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY); - - for (int i=0; i=sw_cut*sw_cut) - sw_cutsq=sw_cut*sw_cut-1e-4; - dview[i].x=static_cast(sw_cut); - dview[i].y=static_cast(sw_cutsq); - dview[i].z=static_cast(costheta[i]); - dview[i].w=(numtyp)0; - } - - ucl_copy(sw3,dview,false); - sw3_tex.get_texture(*(this->pair_program),"sw3_tex"); - sw3_tex.bind_float(sw3,4); - - UCL_H_Vec dview_elem2param(nelements*nelements*nelements, - *(this->ucl_device), UCL_WRITE_ONLY); - - elem2param.alloc(nelements*nelements*nelements,*(this->ucl_device), - UCL_READ_ONLY); - - for (int i = 0; i < nelements; i++) - for (int j = 0; j < nelements; j++) - for (int k = 0; k < nelements; k++) { - int idx = i*nelements*nelements+j*nelements+k; - dview_elem2param[idx] = host_elem2param[i][j][k]; - } - - ucl_copy(elem2param,dview_elem2param,false); - - UCL_H_Vec dview_map(lj_types, *(this->ucl_device), UCL_WRITE_ONLY); - for (int i = 0; i < ntypes; i++) - dview_map[i] = host_map[i]; - - map.alloc(lj_types,*(this->ucl_device), UCL_READ_ONLY); - ucl_copy(map,dview_map,false); + cutsq.alloc(ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY); + this->atom->type_pack1(ntypes,ntypes,cutsq,host_write,ncutsq); + sw_pre.alloc(ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY); + this->atom->type_pack4(ntypes,ntypes,sw_pre,host_write,ncut,sigma, + powerp,powerq); + c_14.alloc(ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY); + this->atom->type_pack4(ntypes,ntypes,c_14,host_write,c1,c2,c3,c4); + c_56.alloc(ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY); + this->atom->type_pack2(ntypes,ntypes,c_56,host_write,c5,c6); + cut_sigma_gamma.alloc(ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY); + this->atom->type_pack2(ntypes,ntypes,cut_sigma_gamma,host_write,ncut, + sigma_gamma); + sw_pre3.alloc(ntypes*ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY); + this->atom->type_pack2(ntypes,sw_pre3,host_write,lambda_epsilon,costheta); _allocated=true; - this->_max_bytes=sw1.row_bytes()+sw2.row_bytes()+sw3.row_bytes()+ - map.row_bytes()+elem2param.row_bytes(); + this->_max_bytes=cutsq.row_bytes()+sw_pre.row_bytes()+c_14.row_bytes()+ + c_56.row_bytes()+cut_sigma_gamma.row_bytes()+sw_pre3.row_bytes(); return 0; } @@ -160,11 +129,12 @@ void SWT::clear() { return; _allocated=false; - sw1.clear(); - sw2.clear(); - sw3.clear(); - map.clear(); - elem2param.clear(); + cutsq.clear(); + sw_pre.clear(); + c_14.clear(); + c_56.clear(); + cut_sigma_gamma.clear(); + sw_pre3.clear(); this->clear_atomic(); } @@ -179,58 +149,33 @@ double SWT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void SWT::loop(const bool _eflag, const bool _vflag, const int evatom) { - // Compute the block size and grid size to keep all cores busy - int BX=this->block_pair(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; +int SWT::loop(const int eflag, const int vflag, const int evatom, + bool &success) { + const int nbor_pitch=this->nbor->nbor_pitch(); // build the short neighbor list int ainum=this->_ainum; - int nbor_pitch=this->nbor->nbor_pitch(); - int GX=static_cast(ceil(static_cast(ainum)/ - (BX/this->_threads_per_atom))); + this->time_pair.start(); + + int BX=this->block_pair(); + int GX=static_cast(ceil(static_cast(ainum)/BX)); this->k_short_nbor.set_size(GX,BX); - this->k_short_nbor.run(&this->atom->x, &sw3, &map, &elem2param, &_nelements, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->dev_short_nbor, &ainum, - &nbor_pitch, &this->_threads_per_atom); + this->k_short_nbor.run(&this->atom->x, &cutsq, &_lj_types, + &this->nbor->dev_nbor, &this->nbor->dev_packed, + &ainum, &nbor_pitch, &this->_threads_per_atom); // this->_nbor_data == nbor->dev_packed for gpu_nbor == 0 and tpa > 1 // this->_nbor_data == nbor->dev_nbor for gpu_nbor == 1 or tpa == 1 ainum=this->ans->inum(); - nbor_pitch=this->nbor->nbor_pitch(); - GX=static_cast(ceil(static_cast(this->ans->inum())/ - (BX/this->_threads_per_atom))); - this->time_pair.start(); - - this->k_pair.set_size(GX,BX); - this->k_pair.run(&this->atom->x, &sw1, &sw2, &sw3, - &map, &elem2param, &_nelements, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->dev_short_nbor, - &this->ans->force, &this->ans->engv, - &eflag, &vflag, &ainum, &nbor_pitch, - &this->_threads_per_atom); - BX=this->block_size(); GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/(KTHREADS*JTHREADS)))); - this->k_three_center.set_size(GX,BX); - this->k_three_center.run(&this->atom->x, &sw1, &sw2, &sw3, - &map, &elem2param, &_nelements, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->dev_short_nbor, - &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, - &nbor_pitch, &this->_threads_per_atom, &evatom); + this->k_3center_sel->set_size(GX,BX); + this->k_3center_sel->run(&this->atom->x, &cut_sigma_gamma, &sw_pre3, + &_lj_types, &this->nbor->dev_nbor, + &this->ans->force, &this->ans->engv, &eflag, + &vflag, &ainum, &nbor_pitch, + &this->_threads_per_atom, &evatom); Answer *end_ans; #ifdef THREE_CONCURRENT @@ -240,25 +185,32 @@ void SWT::loop(const bool _eflag, const bool _vflag, const int evatom) { #endif if (evatom!=0) { this->k_three_end_vatom.set_size(GX,BX); - this->k_three_end_vatom.run(&this->atom->x, &sw1, &sw2, &sw3, - &map, &elem2param, &_nelements, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->nbor->dev_ilist, &this->dev_short_nbor, - &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum, - &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor); - + this->k_three_end_vatom.run(&this->atom->x, &cut_sigma_gamma, + &sw_pre3, &_lj_types, &this->nbor->dev_nbor, + &this->nbor->three_ilist, &end_ans->force, + &end_ans->engv, &eflag, &vflag, &ainum, + &nbor_pitch,&this->_threads_per_atom, + &this->_gpu_nbor); } else { - this->k_three_end.set_size(GX,BX); - this->k_three_end.run(&this->atom->x, &sw1, &sw2, &sw3, - &map, &elem2param, &_nelements, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->nbor->dev_ilist, &this->dev_short_nbor, - &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum, - &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor); - + this->k_3end_sel->set_size(GX,BX); + this->k_3end_sel->run(&this->atom->x, &cut_sigma_gamma, &sw_pre3, + &_lj_types, &this->nbor->dev_nbor, + &this->nbor->three_ilist, &end_ans->force, + &end_ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, + &this->_threads_per_atom, &this->_gpu_nbor); } + BX=this->block_pair(); + int GXT=static_cast(ceil(static_cast(this->ans->inum())/ + (BX/this->_threads_per_atom))); + this->k_sel->set_size(GXT,BX); + this->k_sel->run(&this->atom->x, &sw_pre, &c_14, &c_56, + &_lj_types, &this->nbor->dev_nbor, + &this->ans->force, &this->ans->engv, &eflag, &vflag, + &ainum, &nbor_pitch, &this->_threads_per_atom, &GX); + this->time_pair.stop(); + return GX; } template class SW; diff --git a/lib/gpu/lal_sw.cu b/lib/gpu/lal_sw.cu index 2b38bd02dc..621ba87208 100644 --- a/lib/gpu/lal_sw.cu +++ b/lib/gpu/lal_sw.cu @@ -39,88 +39,161 @@ _texture( sw3_tex,int4); //#define THREE_CONCURRENT -#if (ARCH < 300) +#if (SHUFFLE_AVAIL == 0) -#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom, offset, \ - eflag, vflag, ans, engv) \ +#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom, \ + offset, eflag, vflag, ans, engv, ev_stride) \ if (t_per_atom>1) { \ - __local acctyp red_acc[6][BLOCK_ELLIPSE]; \ - red_acc[0][tid]=f.x; \ - red_acc[1][tid]=f.y; \ - red_acc[2][tid]=f.z; \ - red_acc[3][tid]=energy; \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - if (offset < s) { \ - for (int r=0; r<4; r++) \ - red_acc[r][tid] += red_acc[r][tid+s]; \ + simd_reduce_add3(t_per_atom, red_acc, offset, tid, f.x, f.y, f.z); \ + if (EVFLAG && (vflag==2 || eflag==2)) { \ + if (eflag) { \ + simdsync(); \ + simd_reduce_add1(t_per_atom, red_acc, offset, tid, energy); \ } \ - } \ - f.x=red_acc[0][tid]; \ - f.y=red_acc[1][tid]; \ - f.z=red_acc[2][tid]; \ - energy=red_acc[3][tid]; \ - if (vflag>0) { \ - for (int r=0; r<6; r++) \ - red_acc[r][tid]=virial[r]; \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - if (offset < s) { \ - for (int r=0; r<6; r++) \ - red_acc[r][tid] += red_acc[r][tid+s]; \ - } \ + if (vflag) { \ + simdsync(); \ + simd_reduce_arr(6, t_per_atom, red_acc, offset, tid, virial); \ } \ - for (int r=0; r<6; r++) \ - virial[r]=red_acc[r][tid]; \ } \ } \ - if (offset==0) { \ - int ei=ii; \ - if (eflag>0) { \ - engv[ei]+=energy*(acctyp)0.5; \ - ei+=inum; \ - } \ - if (vflag>0) { \ - for (int i=0; i<6; i++) { \ - engv[ei]+=virial[i]*(acctyp)0.5; \ - ei+=inum; \ - } \ - } \ + if (offset==0 && ii1) { \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - f.x += shfl_xor(f.x, s, t_per_atom); \ - f.y += shfl_xor(f.y, s, t_per_atom); \ - f.z += shfl_xor(f.z, s, t_per_atom); \ - energy += shfl_xor(energy, s, t_per_atom); \ - } \ - if (vflag>0) { \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - for (int r=0; r<6; r++) \ - virial[r] += shfl_xor(virial[r], s, t_per_atom); \ - } \ + simd_reduce_add3(t_per_atom, f.x, f.y, f.z); \ + if (vflag==2 || eflag==2) { \ + if (eflag) \ + simd_reduce_add1(t_per_atom,energy); \ + if (vflag) \ + simd_reduce_arr(6, t_per_atom,virial); \ } \ } \ - if (offset==0) { \ - int ei=ii; \ - if (eflag>0) { \ - engv[ei]+=energy*(acctyp)0.5; \ - ei+=inum; \ - } \ - if (vflag>0) { \ - for (int i=0; i<6; i++) { \ - engv[ei]+=virial[i]*(acctyp)0.5; \ + if (offset==0 && ii 1; active_subgs /= vwidth) { \ + if (active_subgs < BLOCK_SIZE_X/simd_size()) __syncthreads(); \ + if (bnum < active_subgs) { \ + if (eflag) { \ + simd_reduce_add1(vwidth, energy); \ + if (voffset==0) red_acc[6][bnum] = energy; \ + } \ + if (vflag) { \ + simd_reduce_arr(6, vwidth, virial); \ + if (voffset==0) \ + for (int r=0; r<6; r++) red_acc[r][bnum]=virial[r]; \ + } \ + } \ + \ + __syncthreads(); \ + if (tid < active_subgs) { \ + if (eflag) energy = red_acc[6][tid]; \ + if (vflag) \ + for (int r = 0; r < 6; r++) virial[r] = red_acc[r][tid]; \ + } else { \ + if (eflag) energy = (acctyp)0; \ + if (vflag) for (int r = 0; r < 6; r++) virial[r] = (acctyp)0; \ + } \ + } \ + \ + if (bnum == 0) { \ + int ei=BLOCK_ID_X; \ + if (eflag) { \ + simd_reduce_add1(vwidth, energy); \ + if (tid==0) { \ + engv[ei]+=energy*(acctyp)0.5; \ + ei+=ev_stride; \ + } \ + } \ + if (vflag) { \ + simd_reduce_arr(6, vwidth, virial); \ + if (tid==0) { \ + for (int r=0; r<6; r++) { \ + engv[ei]+=virial[r]*(acctyp)0.5; \ + ei+=ev_stride; \ + } \ + } \ + } \ + } \ + } else if (offset==0 && ii1) \ + simd_reduce_add3(t_per_atom, f.x, f.y, f.z); \ + if (offset==0 && ii0) - energy+=(pre_sw_c5*rp - pre_sw_c6*rq) * expsrainv; - - if (vflag>0) { - virial[0] += delx*delx*force; - virial[1] += dely*dely*force; - virial[2] += delz*delz*force; - virial[3] += delx*dely*force; - virial[4] += delx*delz*force; - virial[5] += dely*delz*force; - } + if (EVFLAG && vflag) { + virial[0] += delx*delx*force; + virial[1] += dely*dely*force; + virial[2] += delz*delz*force; + virial[3] += delx*dely*force; + virial[4] += delx*delz*force; + virial[5] += dely*delz*force; } } // for nbor - - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii - + store_answers_p(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv,ev_stride); } #define threebody(delr1x,delr1y,delr1z,delr2x,delr2y,delr2z, eflag, energy) \ @@ -334,7 +389,7 @@ __kernel void k_sw(const __global numtyp4 *restrict x_, numtyp facrad = sw_lambda_epsilon_ijk * facexp*delcssq; \ numtyp frad1 = facrad*gsrainvsq1; \ numtyp frad2 = facrad*gsrainvsq2; \ - numtyp facang = sw_lambda_epsilon2_ijk * facexp*delcs; \ + numtyp facang = (numtyp)2.0 * sw_lambda_epsilon_ijk * facexp*delcs; \ numtyp facang12 = rinv12*facang; \ numtyp csfacang = cs*facang; \ numtyp csfac1 = rinvsq1*csfacang; \ @@ -349,9 +404,9 @@ __kernel void k_sw(const __global numtyp4 *restrict x_, fky = delr2y*(frad2+csfac2)-delr1y*facang12; \ fkz = delr2z*(frad2+csfac2)-delr1z*facang12; \ \ - if (eflag>0) \ + if (EVFLAG && eflag) \ energy+=facrad; \ - if (vflag>0) { \ + if (EVFLAG && vflag) { \ virial[0] += delr1x*fjx + delr2x*fkx; \ virial[1] += delr1y*fjy + delr2y*fky; \ virial[2] += delr1z*fjz + delr2z*fkz; \ @@ -384,7 +439,7 @@ __kernel void k_sw(const __global numtyp4 *restrict x_, \ numtyp facrad = sw_lambda_epsilon_ijk * facexp*delcssq; \ numtyp frad1 = facrad*gsrainvsq1; \ - numtyp facang = sw_lambda_epsilon2_ijk * facexp*delcs; \ + numtyp facang = (numtyp)2.0 * sw_lambda_epsilon_ijk * facexp*delcs; \ numtyp facang12 = rinv12*facang; \ numtyp csfacang = cs*facang; \ numtyp csfac1 = rinvsq1*csfacang; \ @@ -394,67 +449,68 @@ __kernel void k_sw(const __global numtyp4 *restrict x_, fjz = delr1z*(frad1+csfac1)-delr2z*facang12; \ } +#ifdef ONETYPE +#define sw_cut_ij sw_cut +#define sw_cut_ik sw_cut +#define sw_sigma_gamma_ij sw_sigma_gamma +#define sw_sigma_gamma_ik sw_sigma_gamma +#endif + __kernel void k_sw_three_center(const __global numtyp4 *restrict x_, - const __global numtyp4 *restrict sw1, - const __global numtyp4 *restrict sw2, - const __global numtyp4 *restrict sw3, - const __global int *restrict map, - const __global int *restrict elem2param, - const int nelements, + const __global numtyp2 *restrict cut_sig_gamma, + const __global numtyp2 *restrict sw_pre3, + const int ntypes, const __global int * dev_nbor, - const __global int * dev_packed, - const __global int * dev_short_nbor, __global acctyp4 *restrict ans, __global acctyp *restrict engv, const int eflag, const int vflag, const int inum, const int nbor_pitch, const int t_per_atom, const int evatom) { - __local int tpa_sq, n_stride; - tpa_sq=fast_mul(t_per_atom,t_per_atom); - numtyp sw_sigma_gamma_ij, sw_cut_ij, sw_sigma_gamma_ik, sw_cut_ik; - numtyp sw_costheta_ijk, sw_lambda_epsilon_ijk, sw_lambda_epsilon2_ijk; + int n_stride; + const int tpa_sq=fast_mul(t_per_atom,t_per_atom); + local_allocate_store_three(); int tid, ii, offset; atom_info(tpa_sq,ii,tid,offset); - acctyp energy=(acctyp)0; + #ifdef ONETYPE + const numtyp sw_cut=cut_sig_gamma[ONETYPE].x; + const numtyp sw_sigma_gamma=cut_sig_gamma[ONETYPE].y; + const numtyp sw_lambda_epsilon_ijk=sw_pre3[ONETYPE3].x; + const numtyp sw_costheta_ijk=sw_pre3[ONETYPE3].y; + #endif + acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; - - __syncthreads(); + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii sw3_ijparam.y) continue; + int nbor_k; + nbor_k = nbor_j-offset_j+offset_k; + if (nbor_k<=nbor_j) nbor_k += n_stride; - numtyp4 sw1_ijparam; fetch4(sw1_ijparam,ijparam,sw1_tex); - sw_sigma_gamma_ij=sw1_ijparam.y*sw1_ijparam.w; //sw_sigma*sw_gamma; - sw_cut_ij=sw3_ijparam.x; - - int nbor_k,k_end; - if (dev_packed==dev_nbor) { - nbor_k=nborj_start-offset_j+offset_k; - int numk = dev_short_nbor[nbor_k-n_stride]; - k_end = nbor_k+fast_mul(numk,n_stride); - } else { - nbor_k = nbor_j-offset_j+offset_k; - if (nbor_k<=nbor_j) nbor_k += n_stride; - k_end = nbor_end; - } - - for ( ; nbor_k sw3_ijparam.y) continue; - - numtyp4 sw1_ijparam; fetch4(sw1_ijparam,ijparam,sw1_tex); - sw_sigma_gamma_ij=sw1_ijparam.y*sw1_ijparam.w; //sw_sigma*sw_gamma; - sw_cut_ij=sw3_ijparam.x; - - int nbor_k,numk; - if (dev_nbor==dev_packed) { - if (gpu_nbor) nbor_k=j+nbor_pitch; - else nbor_k=dev_ilist[j]+nbor_pitch; - numk=dev_nbor[nbor_k]; - nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1); - k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1)); - nbor_k+=offset_k; - } else { - nbor_k=dev_ilist[j]+nbor_pitch; - numk=dev_nbor[nbor_k]; - nbor_k+=nbor_pitch; - nbor_k=dev_nbor[nbor_k]; - k_end=nbor_k+numk; - nbor_k+=offset_k; - } - - // recalculate numk and k_end for the use of short neighbor list - if (dev_packed==dev_nbor) { - numk = dev_short_nbor[nbor_k]; - nbor_k += n_stride; - k_end = nbor_k+fast_mul(numk,n_stride); - } + int nbor_k; + if (gpu_nbor) nbor_k=j+nbor_pitch; + else nbor_k=dev_ilist[j]+nbor_pitch; + const int numk=dev_nbor[nbor_k]; + nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1); + k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk&(t_per_atom-1)); + nbor_k+=offset_k; for ( ; nbor_k sw3_ijparam.y) continue; - - numtyp4 sw1_ijparam; fetch4(sw1_ijparam,ijparam,sw1_tex); - sw_sigma_gamma_ij=sw1_ijparam.y*sw1_ijparam.w; //sw_sigma*sw_gamma; - sw_cut_ij=sw3_ijparam.x; - - int nbor_k,numk; - if (dev_nbor==dev_packed) { - if (gpu_nbor) nbor_k=j+nbor_pitch; - else nbor_k=dev_ilist[j]+nbor_pitch; - numk=dev_nbor[nbor_k]; - nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1); - k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1)); - nbor_k+=offset_k; - } else { - nbor_k=dev_ilist[j]+nbor_pitch; - numk=dev_nbor[nbor_k]; - nbor_k+=nbor_pitch; - nbor_k=dev_nbor[nbor_k]; - k_end=nbor_k+numk; - nbor_k+=offset_k; - } - - // recalculate numk and k_end for the use of short neighbor list - if (dev_packed==dev_nbor) { - numk = dev_short_nbor[nbor_k]; - nbor_k += n_stride; - k_end = nbor_k+fast_mul(numk,n_stride); - } + int nbor_k; + if (gpu_nbor) nbor_k=j+nbor_pitch; + else nbor_k=dev_ilist[j]+nbor_pitch; + const int numk=dev_nbor[nbor_k]; + nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1); + k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk&(t_per_atom-1)); + nbor_k+=offset_k; for ( ; nbor_k { * - -3 if there is an out of memory error * - -4 if the GPU library was not compiled for GPU * - -5 Double precision is not supported on card **/ - int init(const int ntypes, const int nlocal, const int nall, const int max_nbors, - const double cell_size, const double gpu_split, FILE *screen, - int* host_map, const int nelements, int*** host_elem2param, const int nparams, - const double* epsilon, const double* sigma, - const double* lambda, const double* gamma, - const double* costheta, const double* biga, - const double* bigb, const double* powerp, - const double* powerq, const double* cut, const double* cutsq); + int init(const int ntypes, const int nlocal, const int nall, + const int max_nbors, const double cell_size, + const double gpu_split, FILE *screen, double **ncutsq, + double **ncut, double **sigma, double **powerp, double **powerq, + double **sigma_gamma, double **c1, double **c2, double **c3, + double **c4, double **c5, double **c6, double ***lambda_epsilon, + double ***costheta, const int *map, int ***e2param); /// Clear all host and device data /** \note This is called at the beginning of the init() routine **/ @@ -64,22 +63,21 @@ class SW : public BaseThree { /// Number of atom types int _lj_types; - /// sw1.x = epsilon, sw1.y = sigma, sw1.z = lambda, sw1.w = gamma - UCL_D_Vec sw1; - /// sw2.x = biga, sw2.y = bigb, sw2.z = powerp, sw2.w = powerq - UCL_D_Vec sw2; - /// sw3.x = cut, sw3.y = cutsq, sw3.z = costheta - UCL_D_Vec sw3; - - UCL_D_Vec elem2param; - UCL_D_Vec map; - int _nparams,_nelements; - - UCL_Texture sw1_tex, sw2_tex, sw3_tex; + UCL_D_Vec cutsq; + /// sw_pre.x = cut, sw_pre.y = sigma, sw_pre.z = powerp, sw_pre.w = powerq + UCL_D_Vec sw_pre; + /// c_14.x = c1, c_14.y = c2, c_14.z = c3, c_14.w = c4 + UCL_D_Vec c_14; + /// c_56.x = c5, c_56.y = c6 + UCL_D_Vec c_56; + /// cut_sigma_gamma.x = cut, cut_sigma_gamma.y = sigma_gamma + UCL_D_Vec cut_sigma_gamma; + /// sw_pre3.x = lambda_epsilon, sw_pre3.y = costheta + UCL_D_Vec sw_pre3; private: bool _allocated; - void loop(const bool _eflag, const bool _vflag, const int evatom); + int loop(const int eflag, const int vflag, const int evatom, bool &success); }; diff --git a/lib/gpu/lal_sw_ext.cpp b/lib/gpu/lal_sw_ext.cpp index 1935ed615b..5158f135a3 100644 --- a/lib/gpu/lal_sw_ext.cpp +++ b/lib/gpu/lal_sw_ext.cpp @@ -27,15 +27,13 @@ static SW SWMF; // --------------------------------------------------------------------------- // Allocate memory on host and device and copy constants to device // --------------------------------------------------------------------------- -int sw_gpu_init(const int ntypes, const int inum, const int nall, const int max_nbors, - const double cell_size, int &gpu_mode, FILE *screen, - int* host_map, const int nelements, int*** host_elem2param, const int nparams, - const double* sw_epsilon, const double* sw_sigma, - const double* sw_lambda, const double* sw_gamma, - const double* sw_costheta, const double* sw_biga, - const double* sw_bigb, const double* sw_powerp, - const double* sw_powerq, const double* sw_cut, - const double* sw_cutsq) { +int sw_gpu_init(const int ntypes, const int inum, const int nall, + const int max_nbors, const double cell_size, int &gpu_mode, + FILE *screen, double **ncutsq, double **ncut, double **sigma, + double **powerp, double **powerq, double **sigma_gamma, + double **c1, double **c2, double **c3, double **c4, + double **c5, double **c6, double ***lambda_epsilon, + double ***costheta, const int *map, int ***e2param) { SWMF.clear(); gpu_mode=SWMF.device->gpu_mode(); double gpu_split=SWMF.device->particle_split(); @@ -62,10 +60,10 @@ int sw_gpu_init(const int ntypes, const int inum, const int nall, const int max_ int init_ok=0; if (world_me==0) - init_ok=SWMF.init(ntypes, inum, nall, 300, cell_size, gpu_split, screen, - host_map, nelements, host_elem2param, nparams, - sw_epsilon, sw_sigma, sw_lambda, sw_gamma, sw_costheta, - sw_biga, sw_bigb, sw_powerp, sw_powerq, sw_cut, sw_cutsq); + init_ok=SWMF.init(ntypes, inum, nall, max_nbors, cell_size, gpu_split, + screen, ncutsq, ncut, sigma, powerp, powerq, + sigma_gamma, c1, c2, c3, c4, c5, c6, lambda_epsilon, + costheta, map, e2param); SWMF.device->world_barrier(); if (message) @@ -81,11 +79,10 @@ int sw_gpu_init(const int ntypes, const int inum, const int nall, const int max_ fflush(screen); } if (gpu_rank==i && world_me!=0) - init_ok=SWMF.init(ntypes, inum, nall, 300, cell_size, gpu_split, screen, - host_map, nelements, host_elem2param, nparams, - sw_epsilon, sw_sigma, sw_lambda, sw_gamma, sw_costheta, - sw_biga, sw_bigb, sw_powerp, sw_powerq, sw_cut, - sw_cutsq); + init_ok=SWMF.init(ntypes, inum, nall, max_nbors, cell_size, gpu_split, + screen, ncutsq, ncut, sigma, powerp, powerq, + sigma_gamma, c1, c2, c3, c4, c5, c6, lambda_epsilon, + costheta, map, e2param); SWMF.device->gpu_barrier(); if (message) @@ -127,5 +124,3 @@ void sw_gpu_compute(const int ago, const int nlocal, const int nall, double sw_gpu_bytes() { return SWMF.host_memory_usage(); } - - diff --git a/lib/gpu/lal_table.cpp b/lib/gpu/lal_table.cpp index d07b2716e4..0c336c6990 100644 --- a/lib/gpu/lal_table.cpp +++ b/lib/gpu/lal_table.cpp @@ -69,6 +69,20 @@ int TableT::init(const int ntypes, k_pair_spline_fast.set_function(*(this->pair_program),"k_table_spline_fast"); k_pair_bitmap.set_function(*(this->pair_program),"k_table_bitmap"); k_pair_bitmap_fast.set_function(*(this->pair_program),"k_table_bitmap_fast"); + + #if defined(LAL_OCL_EV_JIT) + k_pair_linear_noev.set_function(*(this->pair_program_noev), + "k_table_linear_fast"); + k_pair_spline_noev.set_function(*(this->pair_program_noev), + "k_table_spline_fast"); + k_pair_bitmap_noev.set_function(*(this->pair_program_noev), + "k_table_bitmap_fast"); + #else + k_pair_linear_sel = &k_pair_linear_fast; + k_pair_spline_sel = &k_pair_spline_fast; + k_pair_bitmap_sel = &k_pair_bitmap_fast; + #endif + _compiled_styles = true; // If atom type constants fit in shared memory use fast kernel @@ -228,6 +242,11 @@ void TableT::clear() { k_pair_spline.clear(); k_pair_bitmap_fast.clear(); k_pair_bitmap.clear(); + #if defined(LAL_OCL_EV_JIT) + k_pair_linear_noev.clear(); + k_pair_spline_noev.clear(); + k_pair_bitmap_noev.clear(); + #endif _compiled_styles=false; } @@ -243,19 +262,22 @@ double TableT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void TableT::loop(const bool _eflag, const bool _vflag) { +int TableT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - if (_vflag) - vflag=1; - else - vflag=0; + #if defined(LAL_OCL_EV_JIT) + if (eflag || vflag) { + k_pair_linear_sel = &k_pair_linear_fast; + k_pair_spline_sel = &k_pair_spline_fast; + k_pair_bitmap_sel = &k_pair_bitmap_fast; + } else { + k_pair_linear_sel = &k_pair_linear_noev; + k_pair_spline_sel = &k_pair_spline_noev; + k_pair_bitmap_sel = &k_pair_bitmap_noev; + } + #endif + int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -265,37 +287,37 @@ void TableT::loop(const bool _eflag, const bool _vflag) { this->time_pair.start(); if (shared_types) { if (_tabstyle == LOOKUP) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &tabindex, &coeff2, &coeff3, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &tabindex, &coeff2, &coeff3, &coeff4, &cutsq, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, &_tablength); } else if (_tabstyle == LINEAR) { - this->k_pair_linear_fast.set_size(GX,BX); - this->k_pair_linear_fast.run(&this->atom->x, &tabindex, &coeff2, - &coeff3, &coeff4, &cutsq, &sp_lj, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->ans->force, &this->ans->engv, - &eflag, &vflag, &ainum, &nbor_pitch, - &this->_threads_per_atom, &_tablength); + k_pair_linear_sel->set_size(GX,BX); + k_pair_linear_sel->run(&this->atom->x, &tabindex, &coeff2, + &coeff3, &coeff4, &cutsq, &sp_lj, + &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->ans->force, &this->ans->engv, + &eflag, &vflag, &ainum, &nbor_pitch, + &this->_threads_per_atom, &_tablength); } else if (_tabstyle == SPLINE) { - this->k_pair_spline_fast.set_size(GX,BX); - this->k_pair_spline_fast.run(&this->atom->x, &tabindex, &coeff2, - &coeff3, &coeff4, &cutsq, &sp_lj, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->ans->force, &this->ans->engv, - &eflag, &vflag, &ainum, &nbor_pitch, - &this->_threads_per_atom, &_tablength); + k_pair_spline_sel->set_size(GX,BX); + k_pair_spline_sel->run(&this->atom->x, &tabindex, &coeff2, + &coeff3, &coeff4, &cutsq, &sp_lj, + &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->ans->force, &this->ans->engv, + &eflag, &vflag, &ainum, &nbor_pitch, + &this->_threads_per_atom, &_tablength); } else if (_tabstyle == BITMAP) { - this->k_pair_bitmap_fast.set_size(GX,BX); - this->k_pair_bitmap_fast.run(&this->atom->x, &tabindex, &nshiftbits, - &nmask, &coeff2, &coeff3, &coeff4, &cutsq, - &sp_lj, &this->nbor->dev_nbor, - &this->_nbor_data->begin(), &this->ans->force, - &this->ans->engv, &eflag, &vflag, - &ainum, &nbor_pitch, - &this->_threads_per_atom, &_tablength); + k_pair_bitmap_sel->set_size(GX,BX); + k_pair_bitmap_sel->run(&this->atom->x, &tabindex, &nshiftbits, + &nmask, &coeff2, &coeff3, &coeff4, &cutsq, + &sp_lj, &this->nbor->dev_nbor, + &this->_nbor_data->begin(), &this->ans->force, + &this->ans->engv, &eflag, &vflag, + &ainum, &nbor_pitch, + &this->_threads_per_atom, &_tablength); } } else { if (_tabstyle == LOOKUP) { @@ -334,6 +356,7 @@ void TableT::loop(const bool _eflag, const bool _vflag) { } } this->time_pair.stop(); + return GX; } template class Table; diff --git a/lib/gpu/lal_table.cu b/lib/gpu/lal_table.cu index 0cf0de2af0..eb29218712 100644 --- a/lib/gpu/lal_table.cu +++ b/lib/gpu/lal_table.cu @@ -58,24 +58,27 @@ __kernel void k_table(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_pair(); + sp_lj[0]=sp_lj_in[0]; sp_lj[1]=sp_lj_in[1]; sp_lj[2]=sp_lj_in[2]; sp_lj[3]=sp_lj_in[3]; - acctyp energy=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } int tlm1 = tablength - 1; if (ii0) { + if (EVFLAG && eflag) { numtyp e = (numtyp)0.0; if (itable < tlm1) e = coeff3[idx].y; energy+=factor_lj*e; } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -129,9 +132,9 @@ __kernel void k_table(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } __kernel void k_table_fast(const __global numtyp4 *restrict x_, @@ -153,18 +156,22 @@ __kernel void k_table_fast(const __global numtyp4 *restrict x_, __local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_pair(); + if (tid<4) sp_lj[tid]=sp_lj_in[tid]; if (tid0) { + if (EVFLAG && eflag) { numtyp e = (numtyp)0.0; if (itable < tlm1) e = coeff3[idx].y; energy+=factor_lj*e; } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -228,9 +234,9 @@ __kernel void k_table_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } /// ---------------- LINEAR ------------------------------------------------- @@ -254,24 +260,27 @@ __kernel void k_table_linear(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_pair(); + sp_lj[0]=sp_lj_in[0]; sp_lj[1]=sp_lj_in[1]; sp_lj[2]=sp_lj_in[2]; sp_lj[3]=sp_lj_in[3]; - acctyp energy=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } int tlm1 = tablength - 1; if (ii0) { + if (EVFLAG && eflag) { numtyp e = (numtyp)0.0; if (itable < tlm1) e = coeff3[idx].y + fraction*coeff4[idx].y; energy+=factor_lj*e; } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -329,9 +338,9 @@ __kernel void k_table_linear(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } __kernel void k_table_linear_fast(const __global numtyp4 *restrict x_, @@ -353,18 +362,22 @@ __kernel void k_table_linear_fast(const __global numtyp4 *restrict x_, __local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_pair(); + if (tid<4) sp_lj[tid]=sp_lj_in[tid]; if (tid0) { + if (EVFLAG && eflag) { numtyp e = (numtyp)0.0; if (itable < tlm1) e = coeff3[idx].y + fraction*coeff4[idx].y; energy+=factor_lj*e; } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -432,9 +444,9 @@ __kernel void k_table_linear_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } /// ---------------- SPLINE ------------------------------------------------- @@ -458,24 +470,27 @@ __kernel void k_table_spline(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_pair(); + sp_lj[0]=sp_lj_in[0]; sp_lj[1]=sp_lj_in[1]; sp_lj[2]=sp_lj_in[2]; sp_lj[3]=sp_lj_in[3]; - acctyp energy=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } int tlm1 = tablength - 1; if (ii0) { + if (EVFLAG && eflag) { numtyp e = (numtyp)0.0; if (itable < tlm1) { e = a * coeff3[idx].y + b * coeff3[idx+1].y + @@ -529,7 +544,7 @@ __kernel void k_table_spline(const __global numtyp4 *restrict x_, } energy+=factor_lj*e; } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -540,9 +555,9 @@ __kernel void k_table_spline(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } __kernel void k_table_spline_fast(const __global numtyp4 *x_, @@ -564,19 +579,22 @@ __kernel void k_table_spline_fast(const __global numtyp4 *x_, __local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_pair(); + if (tid<4) sp_lj[tid]=sp_lj_in[tid]; if (tid0) { + if (EVFLAG && eflag) { numtyp e = (numtyp)0.0; if (itable < tlm1) { e = a * coeff3[idx].y + b * coeff3[idx+1].y + @@ -639,7 +656,7 @@ __kernel void k_table_spline_fast(const __global numtyp4 *x_, } energy+=factor_lj*e; } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -650,9 +667,9 @@ __kernel void k_table_spline_fast(const __global numtyp4 *x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } /// ---------------- BITMAP ------------------------------------------------- @@ -678,24 +695,27 @@ __kernel void k_table_bitmap(const __global numtyp4 *x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_pair(); + sp_lj[0]=sp_lj_in[0]; sp_lj[1]=sp_lj_in[1]; sp_lj[2]=sp_lj_in[2]; sp_lj[3]=sp_lj_in[3]; - acctyp energy=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } int tlm1 = tablength - 1; if (ii0) { + if (EVFLAG && eflag) { numtyp e = (numtyp)0.0; if (itable <= tlm1) e = coeff3[idx].y + fraction*coeff4[idx].y; energy+=factor_lj*e; } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -756,9 +776,9 @@ __kernel void k_table_bitmap(const __global numtyp4 *x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } __kernel void k_table_bitmap_fast(const __global numtyp4 *x_, @@ -782,18 +802,22 @@ __kernel void k_table_bitmap_fast(const __global numtyp4 *x_, __local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_pair(); + if (tid<4) sp_lj[tid]=sp_lj_in[tid]; if (tid0) { + if (EVFLAG && eflag) { numtyp e = (numtyp)0.0; if (itable <= tlm1) e = coeff3[idx].y + fraction*coeff4[idx].y; energy+=factor_lj*e; } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -864,7 +887,7 @@ __kernel void k_table_bitmap_fast(const __global numtyp4 *x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } diff --git a/lib/gpu/lal_table.h b/lib/gpu/lal_table.h index 38ae012bee..b67a369dad 100644 --- a/lib/gpu/lal_table.h +++ b/lib/gpu/lal_table.h @@ -56,9 +56,10 @@ class Table : public BaseAtomic { double host_memory_usage() const; // ------------------------- DEVICE KERNELS ------------------------- - UCL_Kernel k_pair_linear, k_pair_linear_fast; - UCL_Kernel k_pair_spline, k_pair_spline_fast; - UCL_Kernel k_pair_bitmap, k_pair_bitmap_fast; + UCL_Kernel k_pair_linear, k_pair_linear_fast, k_pair_linear_noev; + UCL_Kernel k_pair_spline, k_pair_spline_fast, k_pair_spline_noev; + UCL_Kernel k_pair_bitmap, k_pair_bitmap_fast, k_pair_bitmap_noev; + UCL_Kernel *k_pair_linear_sel, *k_pair_spline_sel, *k_pair_bitmap_sel; // --------------------------- TYPE DATA -------------------------- @@ -90,7 +91,7 @@ class Table : public BaseAtomic { private: bool _allocated, _compiled_styles; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_table_ext.cpp b/lib/gpu/lal_table_ext.cpp index f067881b88..6237c4d7cd 100644 --- a/lib/gpu/lal_table_ext.cpp +++ b/lib/gpu/lal_table_ext.cpp @@ -55,7 +55,7 @@ int table_gpu_init(const int ntypes, double **cutsq, double ***table_coeffs, int init_ok=0; if (world_me==0) init_ok=TBMF.init(ntypes, cutsq, table_coeffs, table_data, - special_lj, inum, nall, 300, maxspecial, cell_size, + special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, tabstyle, ntables, tablength); TBMF.device->world_barrier(); @@ -73,7 +73,7 @@ int table_gpu_init(const int ntypes, double **cutsq, double ***table_coeffs, } if (gpu_rank==i && world_me!=0) init_ok=TBMF.init(ntypes, cutsq, table_coeffs, table_data, - special_lj, inum, nall, 300, maxspecial, cell_size, + special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, tabstyle, ntables, tablength); TBMF.device->gpu_barrier(); diff --git a/lib/gpu/lal_tersoff.cpp b/lib/gpu/lal_tersoff.cpp index 63691a2047..e0e87d9148 100644 --- a/lib/gpu/lal_tersoff.cpp +++ b/lib/gpu/lal_tersoff.cpp @@ -39,7 +39,7 @@ TersoffT::~Tersoff() { template int TersoffT::bytes_per_atom(const int max_nbors) const { - return this->bytes_per_atom_atomic(max_nbors); + return this->bytes_per_atom_atomic(max_nbors)+max_nbors*sizeof(acctyp)*4; } template @@ -52,34 +52,82 @@ int TersoffT::init(const int ntypes, const int nlocal, const int nall, const int const double* c, const double* d, const double* h, const double* gamma, const double* beta, const double* powern, const double* host_cutsq) { + int oldparam=-1; + int onetype=-1; + int onetype3=0; + int spq=0; + int mtypes=0; + #ifdef USE_OPENCL + for (int ii=1; ii1) onetype=-1; + if (onetype>=0) spq=powermint[onetype3]; + #endif + int success; success=this->init_three(nlocal,nall,max_nbors,0,cell_size,gpu_split, _screen,tersoff,"k_tersoff_repulsive", "k_tersoff_three_center", "k_tersoff_three_end", - "k_tersoff_short_nbor"); + "k_tersoff_short_nbor",onetype,onetype3,spq,1); if (success!=0) return success; int ef_nall=nall; if (ef_nall==0) ef_nall=2000; - _zetaij.alloc(ef_nall*max_nbors,*(this->ucl_device),UCL_READ_WRITE); + if (this->nbor->max_nbors()) { + _zetaij.alloc(ef_nall*this->nbor->max_nbors(),*(this->ucl_device), + UCL_READ_WRITE); + _zetaij_eng.alloc(ef_nall*this->nbor->max_nbors(),*(this->ucl_device), + UCL_READ_WRITE); + } k_zeta.set_function(*(this->pair_program),"k_tersoff_zeta"); + #if defined(LAL_OCL_EV_JIT) + k_zeta_noev.set_function(*(this->pair_program_noev),"k_tersoff_zeta"); + #else + k_zeta_selt = &k_zeta; + #endif - // If atom type constants fit in shared memory use fast kernel - int lj_types=ntypes; - shared_types=false; - int max_shared_types=this->device->max_shared_types(); - if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) { - lj_types=max_shared_types; - shared_types=true; - } - _lj_types=lj_types; - + _ntypes=ntypes; _nparams = nparams; _nelements = nelements; + UCL_H_Vec host_write(ntypes*ntypes,*(this->ucl_device), + UCL_READ_WRITE); + host_write.zero(); + cutsq_pair.alloc(ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY); + for (int ii=1; iihost_write[ii*ntypes+jj]) + host_write[ii*ntypes+jj]=host_cutsq[ijkparam]; + } + } + } + ucl_copy(cutsq_pair,host_write,ntypes*ntypes); + + // -------------------------------------------------------------------- UCL_H_Vec dview(nparams,*(this->ucl_device), UCL_WRITE_ONLY); @@ -90,32 +138,29 @@ int TersoffT::init(const int ntypes, const int nlocal, const int nall, const int dview[i].w=(numtyp)0; } + // pack coefficients into arrays // pack coefficients into arrays ts1.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY); for (int i=0; i(lam1[i]); - dview[i].y=static_cast(lam2[i]); - dview[i].z=static_cast(lam3[i]); - dview[i].w=static_cast(powermint[i]); + dview[i].x=static_cast(lam3[i]); + dview[i].y=static_cast(powermint[i]); + dview[i].z=static_cast(bigr[i]); + dview[i].w=static_cast(bigd[i]); } ucl_copy(ts1,dview,false); - ts1_tex.get_texture(*(this->pair_program),"ts1_tex"); - ts1_tex.bind_float(ts1,4); ts2.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY); for (int i=0; i(biga[i]); - dview[i].y=static_cast(bigb[i]); + dview[i].y=static_cast(lam1[i]); dview[i].z=static_cast(bigr[i]); dview[i].w=static_cast(bigd[i]); } ucl_copy(ts2,dview,false); - ts2_tex.get_texture(*(this->pair_program),"ts2_tex"); - ts2_tex.bind_float(ts2,4); ts3.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY); @@ -127,46 +172,28 @@ int TersoffT::init(const int ntypes, const int nlocal, const int nall, const int } ucl_copy(ts3,dview,false); - ts3_tex.get_texture(*(this->pair_program),"ts3_tex"); - ts3_tex.bind_float(ts3,4); ts4.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY); for (int i=0; i(c[i]); - dview[i].y=static_cast(d[i]); + dview[i].x=static_cast(c[i]*c[i]); + dview[i].y=static_cast(d[i]*d[i]); dview[i].z=static_cast(h[i]); dview[i].w=static_cast(gamma[i]); } ucl_copy(ts4,dview,false); - ts4_tex.get_texture(*(this->pair_program),"ts4_tex"); - ts4_tex.bind_float(ts4,4); ts5.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY); for (int i=0; i(beta[i]); dview[i].y=static_cast(powern[i]); - dview[i].z=(numtyp)0; - dview[i].w=(numtyp)0; + dview[i].z=static_cast(lam2[i]); + dview[i].w=static_cast(bigb[i]); } ucl_copy(ts5,dview,false); - ts5_tex.get_texture(*(this->pair_program),"ts5_tex"); - ts5_tex.bind_float(ts5,4); - - UCL_H_Vec cutsq_view(nparams,*(this->ucl_device), - UCL_WRITE_ONLY); - double cutsqmax = 0.0; - for (int i=0; i(host_cutsq[i]); - if (cutsqmax < host_cutsq[i]) cutsqmax = host_cutsq[i]; - } - cutsq.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY); - ucl_copy(cutsq,cutsq_view,false); - - _cutshortsq = static_cast(cutsqmax); UCL_H_Vec dview_elem2param(nelements*nelements*nelements, *(this->ucl_device), UCL_WRITE_ONLY); @@ -183,17 +210,17 @@ int TersoffT::init(const int ntypes, const int nlocal, const int nall, const int ucl_copy(elem2param,dview_elem2param,false); - UCL_H_Vec dview_map(lj_types, *(this->ucl_device), UCL_WRITE_ONLY); + UCL_H_Vec dview_map(ntypes, *(this->ucl_device), UCL_WRITE_ONLY); for (int i = 0; i < ntypes; i++) dview_map[i] = host_map[i]; - map.alloc(lj_types,*(this->ucl_device), UCL_READ_ONLY); + map.alloc(ntypes,*(this->ucl_device), UCL_READ_ONLY); ucl_copy(map,dview_map,false); _allocated=true; this->_max_bytes=ts1.row_bytes()+ts2.row_bytes()+ts3.row_bytes()+ - ts4.row_bytes()+ts5.row_bytes()+cutsq.row_bytes()+ - map.row_bytes()+elem2param.row_bytes()+_zetaij.row_bytes(); + ts4.row_bytes()+ts5.row_bytes()+map.row_bytes()+ + elem2param.row_bytes()+_zetaij.row_bytes()+_zetaij_eng.row_bytes(); return 0; } @@ -208,12 +235,16 @@ void TersoffT::clear() { ts3.clear(); ts4.clear(); ts5.clear(); - cutsq.clear(); + cutsq_pair.clear(); map.clear(); elem2param.clear(); _zetaij.clear(); + _zetaij_eng.clear(); k_zeta.clear(); + #if defined(LAL_OCL_EV_JIT) + k_zeta_noev.clear(); + #endif this->clear_atomic(); } @@ -229,75 +260,60 @@ double TersoffT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void TersoffT::loop(const bool _eflag, const bool _vflag, const int evatom) { - // Compute the block size and grid size to keep all cores busy - int BX=this->block_pair(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - - // build the short neighbor list - int ainum=this->_ainum; - int nbor_pitch=this->nbor->nbor_pitch(); - int GX=static_cast(ceil(static_cast(ainum)/ - (BX/this->_threads_per_atom))); - - this->k_short_nbor.set_size(GX,BX); - this->k_short_nbor.run(&this->atom->x, &this->nbor->dev_nbor, - &this->_nbor_data->begin(), - &this->dev_short_nbor, &_cutshortsq, &ainum, - &nbor_pitch, &this->_threads_per_atom); +int TersoffT::loop(const int eflag, const int vflag, const int evatom, + bool &success) { + const int nbor_pitch=this->nbor->nbor_pitch(); // re-allocate zetaij if necessary int nall = this->_nall; - if (nall*this->_max_nbors > _zetaij.cols()) { + if (nall*this->nbor->max_nbors() > _zetaij.cols()) { int _nmax=static_cast(static_cast(nall)*1.10); - _zetaij.resize(this->_max_nbors*_nmax); + _zetaij.clear(); + _zetaij_eng.clear(); + success = success && (_zetaij.alloc(this->nbor->max_nbors()*_nmax, + *(this->ucl_device), + UCL_READ_WRITE) == UCL_SUCCESS); + success = success && (_zetaij_eng.alloc(this->nbor->max_nbors()*_nmax, + *(this->ucl_device), + UCL_READ_WRITE) == UCL_SUCCESS); + if (!success) return 0; } - nbor_pitch=this->nbor->nbor_pitch(); + // build the short neighbor list + int ainum=this->_ainum; + this->time_pair.start(); + + int BX=this->block_pair(); + int GX=static_cast(ceil(static_cast(ainum)/BX)); + this->k_short_nbor.set_size(GX,BX); + this->k_short_nbor.run(&this->atom->x, &cutsq_pair, &_ntypes, + &this->nbor->dev_nbor, &this->nbor->dev_packed, + &ainum, &nbor_pitch, &this->_threads_per_atom); + + #if defined(LAL_OCL_EV_JIT) + if (eflag || vflag) k_zeta_selt = &k_zeta; + else k_zeta_selt = &k_zeta_noev; + #endif + GX=static_cast(ceil(static_cast(this->_ainum)/ (BX/(JTHREADS*KTHREADS)))); - - this->k_zeta.set_size(GX,BX); - this->k_zeta.run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &cutsq, + k_zeta_selt->set_size(GX,BX); + k_zeta_selt->run(&this->atom->x, &ts1, &ts3, &ts4, &ts5, &map, &elem2param, &_nelements, &_nparams, &_zetaij, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->dev_short_nbor, - &eflag, &this->_ainum, &nbor_pitch, &this->_threads_per_atom); + &_zetaij_eng, &this->nbor->dev_nbor, &eflag, &this->_ainum, + &nbor_pitch, &this->_threads_per_atom); ainum=this->ans->inum(); - nbor_pitch=this->nbor->nbor_pitch(); - GX=static_cast(ceil(static_cast(this->ans->inum())/ - (BX/this->_threads_per_atom))); - - this->time_pair.start(); - this->k_pair.set_size(GX,BX); - this->k_pair.run(&this->atom->x, &ts1, &ts2, &cutsq, - &map, &elem2param, &_nelements, &_nparams, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->dev_short_nbor, - &this->ans->force, &this->ans->engv, - &eflag, &vflag, &ainum, &nbor_pitch, - &this->_threads_per_atom); - BX=this->block_size(); GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/(KTHREADS*JTHREADS)))); - this->k_three_center.set_size(GX,BX); - this->k_three_center.run(&this->atom->x, &ts1, &ts2, &ts4, &cutsq, - &map, &elem2param, &_nelements, &_nparams, &_zetaij, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->dev_short_nbor, - &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, - &nbor_pitch, &this->_threads_per_atom, &evatom); + this->k_3center_sel->set_size(GX,BX); + this->k_3center_sel->run(&this->atom->x, &ts1, &ts4, &map, + &elem2param, &_nelements, &_nparams, &_zetaij, + &_zetaij_eng, &this->nbor->dev_nbor, + &this->ans->force, &this->ans->engv, &eflag, + &vflag, &ainum, &nbor_pitch, + &this->_threads_per_atom, &evatom); Answer *end_ans; #ifdef THREE_CONCURRENT @@ -307,24 +323,34 @@ void TersoffT::loop(const bool _eflag, const bool _vflag, const int evatom) { #endif if (evatom!=0) { this->k_three_end_vatom.set_size(GX,BX); - this->k_three_end_vatom.run(&this->atom->x, &ts1, &ts2, &ts4, &cutsq, - &map, &elem2param, &_nelements, &_nparams, &_zetaij, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->nbor->dev_ilist, &this->dev_short_nbor, - &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum, - &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor); + this->k_three_end_vatom.run(&this->atom->x, &ts1, &ts4, &map, &elem2param, + &_nelements, &_nparams, &_zetaij, &_zetaij_eng, + &this->nbor->dev_nbor, &this->nbor->three_ilist, + &end_ans->force, &end_ans->engv, &eflag, &vflag, + &ainum, &nbor_pitch, &this->_threads_per_atom, + &this->_gpu_nbor); } else { - this->k_three_end.set_size(GX,BX); - this->k_three_end.run(&this->atom->x, &ts1, &ts2, &ts4, &cutsq, - &map, &elem2param, &_nelements, &_nparams, &_zetaij, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->nbor->dev_ilist, &this->dev_short_nbor, - &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum, - &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor); + this->k_3end_sel->set_size(GX,BX); + this->k_3end_sel->run(&this->atom->x, &ts1, &ts4, &map, &elem2param, + &_nelements, &_nparams, &_zetaij, &_zetaij_eng, + &this->nbor->dev_nbor, &this->nbor->three_ilist, + &end_ans->force, &end_ans->engv, &eflag, &vflag, + &ainum, &nbor_pitch, &this->_threads_per_atom, + &this->_gpu_nbor); } + BX=this->block_pair(); + int GXT=static_cast(ceil(static_cast(this->ans->inum())/ + (BX/this->_threads_per_atom))); + this->k_sel->set_size(GXT,BX); + this->k_sel->run(&this->atom->x, &ts2, &map, &elem2param, &_nelements, + &_nparams, &this->nbor->dev_nbor, &this->ans->force, + &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, + &this->_threads_per_atom, &GX); + this->time_pair.stop(); + return GX; } template class Tersoff; diff --git a/lib/gpu/lal_tersoff.cu b/lib/gpu/lal_tersoff.cu index b08fddfd6e..03ce68be77 100644 --- a/lib/gpu/lal_tersoff.cu +++ b/lib/gpu/lal_tersoff.cu @@ -18,99 +18,28 @@ #ifndef _DOUBLE_DOUBLE _texture( pos_tex,float4); -_texture( ts1_tex,float4); -_texture( ts2_tex,float4); -_texture( ts3_tex,float4); -_texture( ts4_tex,float4); -_texture( ts5_tex,float4); #else _texture_2d( pos_tex,int4); -_texture( ts1_tex,int4); -_texture( ts2_tex,int4); -_texture( ts3_tex,int4); -_texture( ts4_tex,int4); -_texture( ts5_tex,int4); #endif #else #define pos_tex x_ -#define ts1_tex ts1 -#define ts2_tex ts2 -#define ts3_tex ts3 -#define ts4_tex ts4 -#define ts5_tex ts5 #endif //#define THREE_CONCURRENT #define TWOTHIRD (numtyp)0.66666666666666666667 -#define zeta_idx(nbor_mem, packed_mem, nbor_pitch, n_stride, t_per_atom, \ - i, nbor_j, offset_j, idx) \ - if (nbor_mem==packed_mem) { \ - int jj = (nbor_j-offset_j-2*nbor_pitch)/n_stride; \ - idx = jj*n_stride + i*t_per_atom + offset_j; \ - } else { \ - idx = nbor_j; \ - } +#if (SHUFFLE_AVAIL == 0) -#if (ARCH < 300) - -#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom, \ - offset, eflag, vflag, ans, engv) \ - if (t_per_atom>1) { \ - __local acctyp red_acc[6][BLOCK_PAIR]; \ - red_acc[0][tid]=f.x; \ - red_acc[1][tid]=f.y; \ - red_acc[2][tid]=f.z; \ - red_acc[3][tid]=energy; \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - if (offset < s) { \ - for (int r=0; r<4; r++) \ - red_acc[r][tid] += red_acc[r][tid+s]; \ - } \ - } \ - f.x=red_acc[0][tid]; \ - f.y=red_acc[1][tid]; \ - f.z=red_acc[2][tid]; \ - energy=red_acc[3][tid]; \ - if (vflag>0) { \ - for (int r=0; r<6; r++) \ - red_acc[r][tid]=virial[r]; \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - if (offset < s) { \ - for (int r=0; r<6; r++) \ - red_acc[r][tid] += red_acc[r][tid+s]; \ - } \ - } \ - for (int r=0; r<6; r++) \ - virial[r]=red_acc[r][tid]; \ - } \ - } \ - if (offset==0) { \ - int ei=ii; \ - if (eflag>0) { \ - engv[ei]+=energy*(acctyp)0.5; \ - ei+=inum; \ - } \ - if (vflag>0) { \ - for (int i=0; i<6; i++) { \ - engv[ei]+=virial[i]*(acctyp)0.5; \ - ei+=inum; \ - } \ - } \ - acctyp4 old=ans[ii]; \ - old.x+=f.x; \ - old.y+=f.y; \ - old.z+=f.z; \ - ans[ii]=old; \ - } +#define local_allocate_acc_zeta() \ + __local acctyp red_acc[BLOCK_PAIR]; #define acc_zeta(z, tid, t_per_atom, offset) \ if (t_per_atom>1) { \ - __local acctyp red_acc[BLOCK_PAIR]; \ red_acc[tid]=z; \ for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ + simdsync(); \ if (offset < s) { \ red_acc[tid] += red_acc[tid+s]; \ } \ @@ -118,36 +47,168 @@ _texture( ts5_tex,int4); z=red_acc[tid]; \ } -#else - #define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom, \ - offset, eflag, vflag, ans, engv) \ + offset, eflag, vflag, ans, engv, ev_stride) \ if (t_per_atom>1) { \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - f.x += shfl_xor(f.x, s, t_per_atom); \ - f.y += shfl_xor(f.y, s, t_per_atom); \ - f.z += shfl_xor(f.z, s, t_per_atom); \ - energy += shfl_xor(energy, s, t_per_atom); \ - } \ - if (vflag>0) { \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - for (int r=0; r<6; r++) \ - virial[r] += shfl_xor(virial[r], s, t_per_atom); \ + simd_reduce_add3(t_per_atom, red_acc, offset, tid, f.x, f.y, f.z); \ + if (EVFLAG && (vflag==2 || eflag==2)) { \ + if (eflag) { \ + simdsync(); \ + simd_reduce_add1(t_per_atom, red_acc, offset, tid, energy); \ + } \ + if (vflag) { \ + simdsync(); \ + simd_reduce_arr(6, t_per_atom, red_acc, offset, tid, virial); \ } \ } \ } \ - if (offset==0) { \ - int ei=ii; \ - if (eflag>0) { \ - engv[ei]+=energy*(acctyp)0.5; \ - ei+=inum; \ - } \ - if (vflag>0) { \ - for (int i=0; i<6; i++) { \ - engv[ei]+=virial[i]*(acctyp)0.5; \ + if (offset==0 && ii1) { \ + for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ + z += shfl_down(z, s, t_per_atom); \ + } \ + } + +#if (EVFLAG == 1) + +#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom, \ + offset, eflag, vflag, ans, engv, ev_stride) \ + if (t_per_atom>1) { \ + simd_reduce_add3(t_per_atom, f.x, f.y, f.z); \ + if (vflag==2 || eflag==2) { \ + if (eflag) \ + simd_reduce_add1(t_per_atom,energy); \ + if (vflag) \ + simd_reduce_arr(6, t_per_atom,virial); \ + } \ + } \ + if (offset==0 && ii 1; active_subgs /= vwidth) { \ + if (active_subgs < BLOCK_SIZE_X/simd_size()) __syncthreads(); \ + if (bnum < active_subgs) { \ + if (eflag) { \ + simd_reduce_add1(vwidth, energy); \ + if (voffset==0) red_acc[6][bnum] = energy; \ + } \ + if (vflag) { \ + simd_reduce_arr(6, vwidth, virial); \ + if (voffset==0) \ + for (int r=0; r<6; r++) red_acc[r][bnum]=virial[r]; \ + } \ + } \ + \ + __syncthreads(); \ + if (tid < active_subgs) { \ + if (eflag) energy = red_acc[6][tid]; \ + if (vflag) \ + for (int r = 0; r < 6; r++) virial[r] = red_acc[r][tid]; \ + } else { \ + if (eflag) energy = (acctyp)0; \ + if (vflag) for (int r = 0; r < 6; r++) virial[r] = (acctyp)0; \ + } \ + } \ + \ + if (bnum == 0) { \ + int ei=BLOCK_ID_X; \ + if (eflag) { \ + simd_reduce_add1(vwidth, energy); \ + if (tid==0) { \ + engv[ei]+=energy*(acctyp)0.5; \ + ei+=ev_stride; \ + } \ + } \ + if (vflag) { \ + simd_reduce_arr(6, vwidth, virial); \ + if (tid==0) { \ + for (int r=0; r<6; r++) { \ + engv[ei]+=virial[r]*(acctyp)0.5; \ + ei+=ev_stride; \ + } \ + } \ + } \ + } \ + } else if (offset==0 && ii1) \ + simd_reduce_add3(t_per_atom, f.x, f.y, f.z); \ + if (offset==0 && ii1) { \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - z += shfl_xor(z, s, t_per_atom); \ - } \ - } +#endif +#endif +#ifdef LAL_SIMD_IP_SYNC +#define t_per_atom t_per_atom_in +#else +#define t_per_atom 1 #endif __kernel void k_tersoff_short_nbor(const __global numtyp4 *restrict x_, - const __global int * dev_nbor, + const __global numtyp *restrict cutsq_pair, + const int ntypes, __global int * dev_nbor, const __global int * dev_packed, - __global int * dev_short_nbor, - const numtyp _cutshortsq, const int inum, const int nbor_pitch, - const int t_per_atom) { - __local int n_stride; - int tid, ii, offset; - atom_info(t_per_atom,ii,tid,offset); + const int t_per_atom_in) { + const int ii=GLOBAL_ID_X; + + #ifdef ONETYPE + const numtyp cutsq=cutsq_pair[ONETYPE]; + #endif if (ii cutsq[ijkparam]) continue; - - numtyp4 ts1_ijkparam = ts1[ijkparam]; //fetch4(ts1_ijkparam,ijkparam,ts1_tex); - numtyp ijkparam_lam3 = ts1_ijkparam.z; - numtyp ijkparam_powermint = ts1_ijkparam.w; - numtyp4 ts2_ijkparam = ts2[ijkparam]; //fetch4(ts2_ijkparam,ijkparam,ts2_tex); - numtyp ijkparam_bigr = ts2_ijkparam.z; - numtyp ijkparam_bigd = ts2_ijkparam.w; - numtyp4 ts4_ijkparam = ts4[ijkparam]; //fetch4(ts4_ijkparam,ijkparam,ts4_tex); - numtyp ijkparam_c = ts4_ijkparam.x; - numtyp ijkparam_d = ts4_ijkparam.y; - numtyp ijkparam_h = ts4_ijkparam.z; - numtyp ijkparam_gamma = ts4_ijkparam.w; - z += zeta(ijkparam_powermint, ijkparam_lam3, ijkparam_bigr, ijkparam_bigd, - ijkparam_c, ijkparam_d, ijkparam_h, ijkparam_gamma, - rsq1, rsq2, delr1, delr2); + #ifndef ONETYPE + const numtyp4 ts1_ijkparam = ts1[ijkparam]; + const numtyp ijkparam_lam3 = ts1_ijkparam.x; + const int ijkparam_powermint = ts1_ijkparam.y; + const numtyp ijkparam_bigr = ts1_ijkparam.z; + const numtyp ijkparam_bigd = ts1_ijkparam.w; + const numtyp4 ts4_ijkparam = ts4[ijkparam]; + const numtyp ijkparam_c = ts4_ijkparam.x; + const numtyp ijkparam_d = ts4_ijkparam.y; + const numtyp ijkparam_h = ts4_ijkparam.z; + const numtyp ijkparam_gamma = ts4_ijkparam.w; + #endif + z += zeta(ijkparam_powermint, ijkparam_lam3, ijkparam_bigr, + ijkparam_bigd, ijkparam_c, ijkparam_d, ijkparam_h, + ijkparam_gamma, r1, rsq2, delr1, delr2); } - // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor - int idx = nbor_j; - if (dev_packed==dev_nbor) idx -= n_stride; acc_zeta(z, tid, t_per_atom, offset_k); - numtyp4 ts1_ijparam = ts1[ijparam]; //fetch4(ts1_ijparam,ijparam,ts1_tex); - numtyp ijparam_lam2 = ts1_ijparam.y; - numtyp4 ts2_ijparam = ts2[ijparam]; //fetch4(ts2_ijparam,ijparam,ts2_tex); - numtyp ijparam_bigb = ts2_ijparam.y; - numtyp ijparam_bigr = ts2_ijparam.z; - numtyp ijparam_bigd = ts2_ijparam.w; - numtyp4 ts3_ijparam = ts3[ijparam]; //fetch4(ts3_ijparam,ijparam,ts3_tex); - numtyp ijparam_c1 = ts3_ijparam.x; - numtyp ijparam_c2 = ts3_ijparam.y; - numtyp ijparam_c3 = ts3_ijparam.z; - numtyp ijparam_c4 = ts3_ijparam.w; - numtyp4 ts5_ijparam = ts5[ijparam]; //fetch4(ts5_ijparam,ijparam,ts5_tex); - numtyp ijparam_beta = ts5_ijparam.x; - numtyp ijparam_powern = ts5_ijparam.y; + #ifndef ONETYPE + const numtyp ijparam_bigr = ts1[ijparam].z; + const numtyp ijparam_bigd = ts1[ijparam].w; + const numtyp4 ts3_ijparam = ts3[ijparam]; + const numtyp ijparam_c1 = ts3_ijparam.x; + const numtyp ijparam_c2 = ts3_ijparam.y; + const numtyp ijparam_c3 = ts3_ijparam.z; + const numtyp ijparam_c4 = ts3_ijparam.w; + const numtyp4 ts5_ijparam = ts5[ijparam]; + const numtyp ijparam_beta = ts5_ijparam.x; + const numtyp ijparam_powern = ts5_ijparam.y; + const numtyp ijparam_lam2 = ts5_ijparam.z; + const numtyp ijparam_bigb = ts5_ijparam.w; + #else + const numtyp ijparam_bigr = ijkparam_bigr; + const numtyp ijparam_bigd = ijkparam_bigd; + #endif if (offset_k == 0) { numtyp fpfeng[4]; force_zeta(ijparam_bigb, ijparam_bigr, ijparam_bigd, ijparam_lam2, - ijparam_beta, ijparam_powern, ijparam_c1, ijparam_c2, ijparam_c3, - ijparam_c4, rsq1, z, eflag, fpfeng); - acctyp4 zij; + ijparam_beta, ijparam_powern, ijparam_c1, ijparam_c2, + ijparam_c3, ijparam_c4, r1, z, eflag, fpfeng); + acctyp2 zij; zij.x = fpfeng[0]; zij.y = fpfeng[1]; - zij.z = fpfeng[2]; - zij.w = z; - zetaij[idx] = zij; + zetaij[nbor_j-2*nbor_pitch] = zij; + if (EVFLAG && eflag) zetaij_eng[nbor_j-2*nbor_pitch] = fpfeng[2]; } - } // for nbor } // if ii } __kernel void k_tersoff_repulsive(const __global numtyp4 *restrict x_, - const __global numtyp4 *restrict ts1_in, const __global numtyp4 *restrict ts2_in, - const __global numtyp *restrict cutsq, const __global int *restrict map, const __global int *restrict elem2param, const int nelements, const int nparams, const __global int * dev_nbor, - const __global int * dev_packed, - const __global int * dev_short_nbor, __global acctyp4 *restrict ans, __global acctyp *restrict engv, const int eflag, const int vflag, const int inum, const int nbor_pitch, - const int t_per_atom) { - __local int n_stride; - int tid, ii, offset; + const int t_per_atom_in, + const int ev_stride) { + int tid, ii, offset, n_stride; atom_info(t_per_atom,ii,tid,offset); - __local numtyp4 ts1[SHARED_SIZE]; + local_allocate_store_pair(); + + #ifndef ONETYPE __local numtyp4 ts2[SHARED_SIZE]; if (tid= cutsq[ijparam]) continue; + #ifndef ONETYPE + numtyp4 ts2_ijparam = ts2[ijparam]; + const numtyp ijparam_biga = ts2_ijparam.x; + const numtyp ijparam_lam1 = ts2_ijparam.y; + const numtyp ijparam_bigr = ts2_ijparam.z; + const numtyp ijparam_bigd = ts2_ijparam.w; + #endif numtyp feng[2]; - numtyp ijparam_lam1 = ts1[ijparam].x; - numtyp4 ts2_ijparam = ts2[ijparam]; - numtyp ijparam_biga = ts2_ijparam.x; - numtyp ijparam_bigr = ts2_ijparam.z; - numtyp ijparam_bigd = ts2_ijparam.w; repulsive(ijparam_bigr, ijparam_bigd, ijparam_lam1, ijparam_biga, rsq, eflag, feng); @@ -469,9 +538,9 @@ __kernel void k_tersoff_repulsive(const __global numtyp4 *restrict x_, f.y+=dely*force; f.z+=delz*force; - if (eflag>0) + if (EVFLAG && eflag) energy+=feng[1]; - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -480,86 +549,85 @@ __kernel void k_tersoff_repulsive(const __global numtyp4 *restrict x_, virial[5] += dely*delz*force; } } // for nbor - - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii - + store_answers_p(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv,ev_stride); } __kernel void k_tersoff_three_center(const __global numtyp4 *restrict x_, const __global numtyp4 *restrict ts1_in, - const __global numtyp4 *restrict ts2_in, const __global numtyp4 *restrict ts4_in, - const __global numtyp *restrict cutsq, const __global int *restrict map, const __global int *restrict elem2param, const int nelements, const int nparams, - const __global acctyp4 *restrict zetaij, + const __global acctyp2 *restrict zetaij, + const __global acctyp *restrict zetaij_e, const __global int * dev_nbor, - const __global int * dev_packed, - const __global int * dev_short_nbor, __global acctyp4 *restrict ans, __global acctyp *restrict engv, const int eflag, const int vflag, const int inum, const int nbor_pitch, - const int t_per_atom, const int evatom) { - __local int tpa_sq, n_stride; - tpa_sq=fast_mul(t_per_atom,t_per_atom); - numtyp lam3, powermint, bigr, bigd, c, d, h, gamma; + const int t_per_atom_in, + const int evatom) { + const int tpa_sq=fast_mul(t_per_atom,t_per_atom); - int tid, ii, offset; + int tid, ii, offset, n_stride; atom_info(tpa_sq,ii,tid,offset); // offset ranges from 0 to tpa_sq-1 + local_allocate_store_three(); + + #ifndef ONETYPE __local numtyp4 ts1[SHARED_SIZE]; - __local numtyp4 ts2[SHARED_SIZE]; __local numtyp4 ts4[SHARED_SIZE]; if (tid= cutsq[ijparam]) continue; numtyp r1 = ucl_sqrt(rsq1); numtyp r1inv = ucl_rsqrt(rsq1); // look up for zeta_ij - // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor - int idx = nbor_j; - if (dev_packed==dev_nbor) idx -= n_stride; - acctyp4 zeta_ij = zetaij[idx]; // fetch(zeta_ij,idx,zeta_tex); + acctyp2 zeta_ij = zetaij[nbor_j-2*nbor_pitch]; numtyp force = zeta_ij.x*tpainv; numtyp prefactor = zeta_ij.y; f.x += delr1[0]*force; f.y += delr1[1]*force; f.z += delr1[2]*force; - if (eflag>0) { - energy+=zeta_ij.z*tpainv; + if (EVFLAG && eflag) { + energy+=zetaij_e[nbor_j-2*nbor_pitch]*tpainv; } - if (vflag>0) { + if (EVFLAG && vflag) { numtyp mforce = -force; virial[0] += delr1[0]*delr1[0]*mforce; virial[1] += delr1[1]*delr1[1]*mforce; @@ -597,48 +661,45 @@ __kernel void k_tersoff_three_center(const __global numtyp4 *restrict x_, } int nbor_k = nborj_start-offset_j+offset_k; - int k_end = nbor_end; - if (dev_packed==dev_nbor) { - int numk = dev_short_nbor[nbor_k-n_stride]; - k_end = nbor_k+fast_mul(numk,n_stride); - } - - for ( ; nbor_k cutsq[ijkparam]) continue; + #ifndef ONETYPE + const numtyp4 ts1_ijkparam = ts1[ijkparam]; + const numtyp lam3 = ts1_ijkparam.x; + const int powermint = ts1_ijkparam.y; + const numtyp bigr = ts1_ijkparam.z; + const numtyp bigd = ts1_ijkparam.w; + const numtyp4 ts4_ijkparam = ts4[ijkparam]; + const numtyp c = ts4_ijkparam.x; + const numtyp d = ts4_ijkparam.y; + const numtyp h = ts4_ijkparam.z; + const numtyp gamma = ts4_ijkparam.w; + #endif numtyp r2 = ucl_sqrt(rsq2); numtyp r2inv = ucl_rsqrt(rsq2); numtyp fi[3], fj[3], fk[3]; - numtyp4 ts1_ijkparam = ts1[ijkparam]; //fetch4(ts1_ijkparam,ijkparam,ts1_tex); - lam3 = ts1_ijkparam.z; - powermint = ts1_ijkparam.w; - numtyp4 ts2_ijkparam = ts2[ijkparam]; //fetch4(ts2_ijkparam,ijkparam,ts2_tex); - bigr = ts2_ijkparam.z; - bigd = ts2_ijkparam.w; - numtyp4 ts4_ijkparam = ts4[ijkparam]; //fetch4(ts4_ijkparam,ijkparam,ts4_tex); - c = ts4_ijkparam.x; - d = ts4_ijkparam.y; - h = ts4_ijkparam.z; - gamma = ts4_ijkparam.w; - if (vflag>0) - attractive(bigr, bigd, powermint, lam3, c, d, h, gamma, - prefactor, r1, r1inv, r2, r2inv, delr1, delr2, fi, fj, fk); + if (EVFLAG && vflag) + attractive(bigr, bigd, powermint, lam3, c, d, h, gamma, prefactor, + r1, r1inv, r2, r2inv, delr1, delr2, fi, fj, fk); else attractive_fi(bigr, bigd, powermint, lam3, c, d, h, gamma, prefactor, r1, r1inv, r2, r2inv, delr1, delr2, fi); @@ -646,7 +707,7 @@ __kernel void k_tersoff_three_center(const __global numtyp4 *restrict x_, f.y += fi[1]; f.z += fi[2]; - if (vflag>0) { + if (EVFLAG && vflag) { acctyp v[6]; numtyp pre = (numtyp)2.0; if (evatom==1) pre = TWOTHIRD; @@ -662,87 +723,90 @@ __kernel void k_tersoff_three_center(const __global numtyp4 *restrict x_, } } // nbor_k } // for nbor_j - - store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq, - offset,eflag,vflag,ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,tpa_sq, + offset,eflag,vflag,ans,engv); } __kernel void k_tersoff_three_end(const __global numtyp4 *restrict x_, const __global numtyp4 *restrict ts1_in, - const __global numtyp4 *restrict ts2_in, const __global numtyp4 *restrict ts4_in, - const __global numtyp *restrict cutsq, const __global int *restrict map, const __global int *restrict elem2param, const int nelements, const int nparams, - const __global acctyp4 *restrict zetaij, + const __global acctyp2 *restrict zetaij, + const __global acctyp *restrict zetaij_e, const __global int * dev_nbor, - const __global int * dev_packed, const __global int * dev_ilist, - const __global int * dev_short_nbor, __global acctyp4 *restrict ans, __global acctyp *restrict engv, const int eflag, const int vflag, const int inum, const int nbor_pitch, - const int t_per_atom, const int gpu_nbor) { - __local int tpa_sq, n_stride; - tpa_sq=fast_mul(t_per_atom,t_per_atom); - numtyp lam3, powermint, bigr, bigd, c, d, h, gamma; + const int t_per_atom_in, + const int gpu_nbor) { + const int tpa_sq=fast_mul(t_per_atom,t_per_atom); - int tid, ii, offset; + int tid, ii, offset, n_stride; atom_info(tpa_sq,ii,tid,offset); + local_allocate_store_three(); + + #ifndef ONETYPE __local numtyp4 ts1[SHARED_SIZE]; - __local numtyp4 ts2[SHARED_SIZE]; __local numtyp4 ts4[SHARED_SIZE]; if (tid0) { - energy+=zeta_ji.z*tpainv; + if (EVFLAG && eflag) { + energy+=zetaij_e[ijnum-2*nbor_pitch]*tpainv; } - if (vflag>0) { + if (EVFLAG && vflag) { numtyp mforce = -force; virial[0] += mdelr1[0]*mdelr1[0]*mforce; virial[1] += mdelr1[1]*mdelr1[1]*mforce; @@ -823,62 +877,62 @@ __kernel void k_tersoff_three_end(const __global numtyp4 *restrict x_, // attractive forces for (nbor_k = nbork_start ; nbor_k0) { - energy+=zeta_ji.z*tpainv; + if (EVFLAG && eflag) { + energy+=zetaij_e[ijnum-2*nbor_pitch]*tpainv; } - if (vflag>0) { + if (EVFLAG && vflag) { numtyp mforce = -force; virial[0] += mdelr1[0]*mdelr1[0]*mforce; virial[1] += mdelr1[1]*mdelr1[1]*mforce; @@ -1052,41 +1099,44 @@ __kernel void k_tersoff_three_end_vatom(const __global numtyp4 *restrict x_, // attractive forces for (nbor_k = nbork_start; nbor_k cutsq[jikparam]) continue; numtyp r2 = ucl_sqrt(rsq2); numtyp r2inv = ucl_rsqrt(rsq2); - numtyp fi[3], fj[3], fk[3]; - numtyp4 ts1_param, ts2_param, ts4_param; - ts1_param = ts1[jikparam]; //fetch4(ts1_jikparam,jikparam,ts1_tex); - lam3 = ts1_param.z; - powermint = ts1_param.w; - ts2_param = ts2[jikparam]; //fetch4(ts2_jikparam,jikparam,ts2_tex); - bigr = ts2_param.z; - bigd = ts2_param.w; - ts4_param = ts4[jikparam]; //fetch4(ts4_jikparam,jikparam,ts4_tex); - c = ts4_param.x; - d = ts4_param.y; - h = ts4_param.z; - gamma = ts4_param.w; attractive(bigr, bigd, powermint, lam3, c, d, h, gamma, - prefactor_ji, r1, r1inv, r2, r2inv, mdelr1, delr2, fi, fj, fk); + prefactor_ji, r1, r1inv, r2, r2inv, mdelr1, delr2, fi, fj, + fk); f.x += fj[0]; f.y += fj[1]; f.z += fj[2]; @@ -1098,26 +1148,25 @@ __kernel void k_tersoff_three_end_vatom(const __global numtyp4 *restrict x_, virial[4] += TWOTHIRD*(mdelr1[0]*fj[2] + delr2[0]*fk[2]); virial[5] += TWOTHIRD*(mdelr1[1]*fj[2] + delr2[1]*fk[2]); - // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor - int idx = nbor_k; - if (dev_packed==dev_nbor) idx -= n_stride; - acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex); - numtyp prefactor_jk = zeta_jk.y; + numtyp prefactor_jk = zetaij[nbor_k-2*nbor_pitch].y; - int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+itype]; - ts1_param = ts1[jkiparam]; //fetch4(ts1_jkiparam,jkiparam,ts1_tex); - lam3 = ts1_param.z; - powermint = ts1_param.w; - ts2_param = ts2[jkiparam]; //fetch4(ts2_jkiparam,jkiparam,ts2_tex); - bigr = ts2_param.z; - bigd = ts2_param.w; + #ifndef ONETYPE + int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+ + itype]; + ts1_param = ts1[jkiparam]; + lam3 = ts1_param.x; + powermint = ts1_param.y; + bigr = ts1_param.z; + bigd = ts1_param.w; ts4_param = ts4[jkiparam]; //fetch4(ts4_jkiparam,jkiparam,ts4_tex); c = ts4_param.x; d = ts4_param.y; h = ts4_param.z; gamma = ts4_param.w; attractive(bigr, bigd, powermint, lam3, c, d, h, gamma, - prefactor_jk, r2, r2inv, r1, r1inv, delr2, mdelr1, fi, fj, fk); + prefactor_jk, r2, r2inv, r1, r1inv, delr2, mdelr1, fi, fj, + fk); + #endif f.x += fk[0]; f.y += fk[1]; f.z += fk[2]; @@ -1130,14 +1179,13 @@ __kernel void k_tersoff_three_end_vatom(const __global numtyp4 *restrict x_, virial[5] += TWOTHIRD*(delr2[1]*fj[2] + mdelr1[1]*fk[2]); } } // for nbor - - #ifdef THREE_CONCURRENT - store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset, - eflag,vflag,ans,engv); - #else - store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset, - eflag,vflag,ans,engv); - #endif } // if ii + #ifdef THREE_CONCURRENT + store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset, + eflag,vflag,ans,engv); + #else + store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset, + eflag,vflag,ans,engv,NUM_BLOCKS_X); + #endif } diff --git a/lib/gpu/lal_tersoff.h b/lib/gpu/lal_tersoff.h index 51e64c987b..8f99569162 100644 --- a/lib/gpu/lal_tersoff.h +++ b/lib/gpu/lal_tersoff.h @@ -59,41 +59,36 @@ class Tersoff : public BaseThree { // --------------------------- TYPE DATA -------------------------- - /// If atom type constants fit in shared memory, use fast kernels - bool shared_types; - /// Number of atom types - int _lj_types; + int _ntypes; - /// ts1.x = lam1, ts1.y = lam2, ts1.z = lam3, ts1.w = powermint + /// ts1.x = lam3, ts1.y = powermint, ts1.z = c3, ts1.w = c4 UCL_D_Vec ts1; - /// ts2.x = biga, ts2.y = bigb, ts2.z = bigr, ts2.w = bigd + /// ts2.x = biga, ts2.y = lam1, ts2.z = bigr, ts2.w = bigd UCL_D_Vec ts2; /// ts3.x = c1, ts3.y = c2, ts3.z = c3, ts3.w = c4 UCL_D_Vec ts3; - /// ts4.x = c, ts4.y = d, ts4.z = h, ts4.w = gamma + /// ts4.x = c*c, ts4.y = d*d, ts4.z = h, ts4.w = gamma UCL_D_Vec ts4; - /// ts5.x = beta, ts5.y = powern + /// ts5.x = beta, ts5.y = powern, ts5.z = lam2, ts5.w = bigb UCL_D_Vec ts5; - UCL_D_Vec cutsq; + UCL_D_Vec cutsq_pair; UCL_D_Vec elem2param; UCL_D_Vec map; int _nparams,_nelements; /// Per-atom arrays: - /// zetaij.x = force, zetaij.y = prefactor, zetaij.z = evdwl, - /// zetaij.w = zetaij - UCL_D_Vec _zetaij; + /// zetaij.x = force, zetaij.y = prefactor + UCL_D_Vec _zetaij; + UCL_D_Vec _zetaij_eng; - UCL_Kernel k_zeta; - UCL_Texture ts1_tex, ts2_tex, ts3_tex, ts4_tex, ts5_tex; - numtyp _cutshortsq; + UCL_Kernel k_zeta, k_zeta_noev, *k_zeta_selt; private: bool _allocated; - void loop(const bool _eflag, const bool _vflag, const int evatom); + int loop(const int eflag, const int vflag, const int evatom, bool &success); }; } diff --git a/lib/gpu/lal_tersoff_ext.cpp b/lib/gpu/lal_tersoff_ext.cpp index 749842864f..ac700d014a 100644 --- a/lib/gpu/lal_tersoff_ext.cpp +++ b/lib/gpu/lal_tersoff_ext.cpp @@ -63,7 +63,7 @@ int tersoff_gpu_init(const int ntypes, const int inum, const int nall, const int int init_ok=0; if (world_me==0) - init_ok=TSMF.init(ntypes, inum, nall, 300, cell_size, gpu_split, screen, + init_ok=TSMF.init(ntypes, inum, nall, max_nbors, cell_size, gpu_split, screen, host_map, nelements, host_elem2param, nparams, ts_lam1, ts_lam2, ts_lam3, ts_powermint, ts_biga, ts_bigb, ts_bigr, ts_bigd, @@ -84,7 +84,7 @@ int tersoff_gpu_init(const int ntypes, const int inum, const int nall, const int fflush(screen); } if (gpu_rank==i && world_me!=0) - init_ok=TSMF.init(ntypes, inum, nall, 300, cell_size, gpu_split, screen, + init_ok=TSMF.init(ntypes, inum, nall, max_nbors, cell_size, gpu_split, screen, host_map, nelements, host_elem2param, nparams, ts_lam1, ts_lam2, ts_lam3, ts_powermint, ts_biga, ts_bigb, ts_bigr, ts_bigd, @@ -99,7 +99,7 @@ int tersoff_gpu_init(const int ntypes, const int inum, const int nall, const int fprintf(screen,"\n"); if (init_ok==0) - TSMF.estimate_gpu_overhead(); + TSMF.estimate_gpu_overhead(1); return init_ok; } diff --git a/lib/gpu/lal_tersoff_extra.h b/lib/gpu/lal_tersoff_extra.h index 7ee29751b7..da2568aa1b 100644 --- a/lib/gpu/lal_tersoff_extra.h +++ b/lib/gpu/lal_tersoff_extra.h @@ -55,11 +55,9 @@ ucl_inline numtyp ters_gijk(const numtyp costheta, const numtyp param_h, const numtyp param_gamma) { - const numtyp ters_c = param_c * param_c; - const numtyp ters_d = param_d * param_d; const numtyp hcth = param_h - costheta; - return param_gamma*((numtyp)1.0 + ters_c*ucl_recip(ters_d) - - ters_c *ucl_recip(ters_d + hcth*hcth)); + return param_gamma*((numtyp)1.0 + param_c*ucl_recip(param_d) - + param_c *ucl_recip(param_d + hcth*hcth)); } /* ---------------------------------------------------------------------- */ @@ -68,19 +66,20 @@ ucl_inline numtyp ters_gijk_d(const numtyp costheta, const numtyp param_c, const numtyp param_d, const numtyp param_h, - const numtyp param_gamma) + const numtyp param_gamma, + numtyp *ans_d) { - const numtyp ters_c = param_c * param_c; - const numtyp ters_d = param_d * param_d; const numtyp hcth = param_h - costheta; - const numtyp numerator = (numtyp)-2.0 * ters_c * hcth; - const numtyp denominator = ucl_recip(ters_d + hcth*hcth); - return param_gamma*numerator*denominator*denominator; + const numtyp idhh=ucl_recip(param_d + hcth*hcth); + const numtyp numerator = (numtyp)-2.0 * param_c * hcth; + *ans_d=param_gamma*numerator*idhh*idhh; + return param_gamma*((numtyp)1.0+param_c*ucl_recip(param_d)-param_c*idhh); } /* ---------------------------------------------------------------------- */ -ucl_inline void costheta_d(const numtyp rij_hat[3], +ucl_inline void costheta_d(const numtyp cos_theta, + const numtyp rij_hat[3], const numtyp rij, const numtyp rik_hat[3], const numtyp rik, @@ -89,9 +88,6 @@ ucl_inline void costheta_d(const numtyp rij_hat[3], numtyp *drk) { // first element is derivative wrt Ri, second wrt Rj, third wrt Rk - - numtyp cos_theta = vec3_dot(rij_hat,rik_hat); - vec3_scaleadd(-cos_theta,rij_hat,rik_hat,drj); vec3_scale(ucl_recip(rij),drj,drj); vec3_scaleadd(-cos_theta,rik_hat,rij_hat,drk); @@ -107,7 +103,9 @@ ucl_inline numtyp ters_fc(const numtyp r, const numtyp param_bigd) { if (r < param_bigr-param_bigd) return (numtyp)1.0; + #ifndef ONETYPE if (r > param_bigr+param_bigd) return (numtyp)0.0; + #endif return (numtyp)0.5*((numtyp)1.0 - sin(MY_PI2*(r - param_bigr)/param_bigd)); } @@ -115,24 +113,23 @@ ucl_inline numtyp ters_fc(const numtyp r, ucl_inline numtyp ters_fc_d(const numtyp r, const numtyp param_bigr, - const numtyp param_bigd) + const numtyp param_bigd, + numtyp *ans_d) { - if (r < param_bigr-param_bigd) return (numtyp)0.0; - if (r > param_bigr+param_bigd) return (numtyp)0.0; - return -(MY_PI4/param_bigd) * cos(MY_PI2*(r - param_bigr)/param_bigd); -} - -/* ---------------------------------------------------------------------- */ - -ucl_inline numtyp ters_fa(const numtyp r, - const numtyp param_bigb, - const numtyp param_bigr, - const numtyp param_bigd, - const numtyp param_lam2) -{ - if (r > param_bigr + param_bigd) return (numtyp)0.0; - return -param_bigb * ucl_exp(-param_lam2 * r) * - ters_fc(r,param_bigr,param_bigd); + if (r < param_bigr-param_bigd) { + *ans_d=(numtyp)0.0; + return (numtyp)1.0; + } + #ifndef ONETYPE + if (r > param_bigr+param_bigd) { + *ans_d=(numtyp)0.0; + return (numtyp)0.0; + } + #endif + const numtyp ibigd = ucl_recip(param_bigd); + const numtyp angle = MY_PI2*(r - param_bigr)*ibigd; + *ans_d=-(MY_PI4*ibigd) * cos(angle); + return (numtyp)0.5*((numtyp)1.0 - sin(angle)); } /* ---------------------------------------------------------------------- */ @@ -141,33 +138,17 @@ ucl_inline numtyp ters_fa_d(const numtyp r, const numtyp param_bigb, const numtyp param_bigr, const numtyp param_bigd, - const numtyp param_lam2) + const numtyp param_lam2, + numtyp *ans_d) { + #ifndef ONETYPE if (r > param_bigr + param_bigd) return (numtyp)0.0; - return param_bigb * ucl_exp(-param_lam2 * r) * (param_lam2 * - ters_fc(r,param_bigr,param_bigd) - ters_fc_d(r,param_bigr,param_bigd)); -} - -/* ---------------------------------------------------------------------- */ - -ucl_inline numtyp ters_bij(const numtyp zeta, - const numtyp param_beta, - const numtyp param_powern, - const numtyp param_c1, - const numtyp param_c2, - const numtyp param_c3, - const numtyp param_c4) -{ - numtyp tmp = param_beta * zeta; - if (tmp > param_c1) return ucl_rsqrt(tmp); - if (tmp > param_c2) - return ((numtyp)1.0 - ucl_powr(tmp,-param_powern) / - ((numtyp)2.0*param_powern))*ucl_rsqrt(tmp); - if (tmp < param_c4) return (numtyp)1.0; - if (tmp < param_c3) - return (numtyp)1.0 - ucl_powr(tmp,param_powern)/((numtyp)2.0*param_powern); - return ucl_powr((numtyp)1.0 + ucl_powr(tmp,param_powern), - (numtyp)-1.0/((numtyp)2.0*param_powern)); + #endif + numtyp dfc; + const numtyp fc=ters_fc_d(r,param_bigr,param_bigd,&dfc); + const numtyp blr = param_bigb * ucl_exp(-param_lam2 * r); + *ans_d = blr * (param_lam2 * fc - dfc); + return -blr * fc; } /* ---------------------------------------------------------------------- */ @@ -178,24 +159,35 @@ ucl_inline numtyp ters_bij_d(const numtyp zeta, const numtyp param_c1, const numtyp param_c2, const numtyp param_c3, - const numtyp param_c4) + const numtyp param_c4, + numtyp *ans_d) { - numtyp tmp = param_beta * zeta; - if (tmp > param_c1) - return param_beta * (numtyp)-0.5*ucl_powr(tmp,(numtyp)-1.5); - if (tmp > param_c2) - return param_beta * ((numtyp)-0.5*ucl_powr(tmp,(numtyp)-1.5) * - // error in negligible 2nd term fixed 9/30/2015 - // (1.0 - 0.5*(1.0 + 1.0/(2.0*param->powern)) * - ((numtyp)1.0 - ((numtyp)1.0 + (numtyp)1.0 /((numtyp)2.0 * param_powern)) * - ucl_powr(tmp,-param_powern))); - if (tmp < param_c4) return (numtyp)0.0; - if (tmp < param_c3) - return (numtyp)-0.5*param_beta * ucl_powr(tmp,param_powern-(numtyp)1.0); - - numtyp tmp_n = ucl_powr(tmp,param_powern); - return (numtyp)-0.5 * ucl_powr((numtyp)1.0+tmp_n, (numtyp) - - (numtyp)1.0-((numtyp)1.0 / ((numtyp)2.0 * param_powern)))*tmp_n / zeta; + const numtyp tmp = param_beta * zeta; + if (tmp > param_c1) { + *ans_d = param_beta * (numtyp)-0.5*ucl_powr(tmp,(numtyp)-1.5); + return ucl_rsqrt(tmp); + } + if (tmp > param_c2) { + const numtyp ptmp = ucl_powr(tmp,-param_powern); + const numtyp i2n = ucl_recip((numtyp)2.0 * param_powern); + *ans_d = param_beta * ((numtyp)-0.5*ucl_powr(tmp,(numtyp)-1.5) * + ((numtyp)1.0 - ((numtyp)1.0 + (numtyp)1.0 * i2n) * + ptmp)); + return ((numtyp)1.0 - ptmp * i2n)*ucl_rsqrt(tmp); + } + if (tmp < param_c4) { + *ans_d = (numtyp)0.0; + return (numtyp)1.0; + } + if (tmp < param_c3) { + *ans_d = (numtyp)-0.5*param_beta * ucl_powr(tmp,param_powern-(numtyp)1.0); + return (numtyp)1.0 - ucl_powr(tmp,param_powern)/((numtyp)2.0*param_powern); + } + const numtyp tmp_n = (numtyp)1.0+ucl_powr(tmp,param_powern); + const numtyp i2n = -ucl_recip((numtyp)2.0*param_powern); + *ans_d = (numtyp)-0.5*ucl_powr(tmp_n,(numtyp)-1.0+i2n)*(tmp_n-(numtyp)1.0)/ + zeta; + return ucl_powr(tmp_n, i2n); } /* ---------------------------------------------------------------------- */ @@ -207,7 +199,7 @@ ucl_inline void ters_zetaterm_d(const numtyp prefactor, const numtyp rik, const numtyp param_bigr, const numtyp param_bigd, - const numtyp param_powermint, + const int param_powermint, const numtyp param_lam3, const numtyp param_c, const numtyp param_d, @@ -220,25 +212,23 @@ ucl_inline void ters_zetaterm_d(const numtyp prefactor, numtyp gijk,gijk_d,ex_delr,ex_delr_d,fc,dfc,cos_theta,tmp; numtyp dcosdri[3],dcosdrj[3],dcosdrk[3]; - fc = ters_fc(rik,param_bigr,param_bigd); - dfc = ters_fc_d(rik,param_bigr,param_bigd); + fc = ters_fc_d(rik,param_bigr,param_bigd,&dfc); numtyp t = param_lam3*(rij-rik); - if ((int)param_powermint == 3) tmp = t*t*t; + if (param_powermint == 3) tmp = t*t*t; else tmp = t; if (tmp > (numtyp)69.0776) ex_delr = (numtyp)1.e30; else if (tmp < (numtyp)-69.0776) ex_delr = (numtyp)0.0; else ex_delr = ucl_exp(tmp); - if ((int)param_powermint == 3) + if (param_powermint == 3) ex_delr_d = (numtyp)3.0*param_lam3*t*t*ex_delr; else ex_delr_d = param_lam3 * ex_delr; cos_theta = vec3_dot(rij_hat,rik_hat); - gijk = ters_gijk(cos_theta,param_c,param_d,param_h,param_gamma); - gijk_d = ters_gijk_d(cos_theta,param_c,param_d,param_h,param_gamma); - costheta_d(rij_hat,rij,rik_hat,rik,dcosdri,dcosdrj,dcosdrk); + gijk = ters_gijk_d(cos_theta,param_c,param_d,param_h,param_gamma,&gijk_d); + costheta_d(cos_theta,rij_hat,rij,rik_hat,rik,dcosdri,dcosdrj,dcosdrk); // compute the derivative wrt Ri // dri = -dfc*gijk*ex_delr*rik_hat; @@ -277,7 +267,7 @@ ucl_inline void ters_zetaterm_d_fi(const numtyp prefactor, const numtyp rik, const numtyp param_bigr, const numtyp param_bigd, - const numtyp param_powermint, + const int param_powermint, const numtyp param_lam3, const numtyp param_c, const numtyp param_d, @@ -288,25 +278,23 @@ ucl_inline void ters_zetaterm_d_fi(const numtyp prefactor, numtyp gijk,gijk_d,ex_delr,ex_delr_d,fc,dfc,cos_theta,tmp; numtyp dcosdri[3],dcosdrj[3],dcosdrk[3]; - fc = ters_fc(rik,param_bigr,param_bigd); - dfc = ters_fc_d(rik,param_bigr,param_bigd); + fc = ters_fc_d(rik,param_bigr,param_bigd,&dfc); numtyp t = param_lam3*(rij-rik); - if ((int)param_powermint == 3) tmp = t*t*t; + if (param_powermint == 3) tmp = t*t*t; else tmp = t; if (tmp > (numtyp)69.0776) ex_delr = (numtyp)1.e30; else if (tmp < (numtyp)-69.0776) ex_delr = (numtyp)0.0; else ex_delr = ucl_exp(tmp); - if ((int)param_powermint == 3) + if (param_powermint == 3) ex_delr_d = (numtyp)3.0*param_lam3*t*t*ex_delr; else ex_delr_d = param_lam3 * ex_delr; cos_theta = vec3_dot(rij_hat,rik_hat); - gijk = ters_gijk(cos_theta,param_c,param_d,param_h,param_gamma); - gijk_d = ters_gijk_d(cos_theta,param_c,param_d,param_h,param_gamma); - costheta_d(rij_hat,rij,rik_hat,rik,dcosdri,dcosdrj,dcosdrk); + gijk = ters_gijk_d(cos_theta,param_c,param_d,param_h,param_gamma,&gijk_d); + costheta_d(cos_theta,rij_hat,rij,rik_hat,rik,dcosdri,dcosdrj,dcosdrk); // compute the derivative wrt Ri // dri = -dfc*gijk*ex_delr*rik_hat; @@ -327,7 +315,7 @@ ucl_inline void ters_zetaterm_d_fj(const numtyp prefactor, const numtyp rik, const numtyp param_bigr, const numtyp param_bigd, - const numtyp param_powermint, + const int param_powermint, const numtyp param_lam3, const numtyp param_c, const numtyp param_d, @@ -341,21 +329,20 @@ ucl_inline void ters_zetaterm_d_fj(const numtyp prefactor, fc = ters_fc(rik,param_bigr,param_bigd); numtyp t = param_lam3*(rij-rik); - if ((int)param_powermint == 3) tmp = t*t*t; + if (param_powermint == 3) tmp = t*t*t; else tmp = t; if (tmp > (numtyp)69.0776) ex_delr = (numtyp)1.e30; else if (tmp < (numtyp)-69.0776) ex_delr = (numtyp)0.0; else ex_delr = ucl_exp(tmp); - if ((int)param_powermint == 3) + if (param_powermint == 3) ex_delr_d = (numtyp)3.0*param_lam3*t*t*ex_delr; else ex_delr_d = param_lam3 * ex_delr; cos_theta = vec3_dot(rij_hat,rik_hat); - gijk = ters_gijk(cos_theta,param_c,param_d,param_h,param_gamma); - gijk_d = ters_gijk_d(cos_theta,param_c,param_d,param_h,param_gamma); - costheta_d(rij_hat,rij,rik_hat,rik,dcosdri,dcosdrj,dcosdrk); + gijk = ters_gijk_d(cos_theta,param_c,param_d,param_h,param_gamma,&gijk_d); + costheta_d(cos_theta,rij_hat,rij,rik_hat,rik,dcosdri,dcosdrj,dcosdrk); // compute the derivative wrt Rj // drj = fc*gijk_d*ex_delr*dcosdrj; @@ -373,7 +360,7 @@ ucl_inline void ters_zetaterm_d_fk(const numtyp prefactor, const numtyp rik, const numtyp param_bigr, const numtyp param_bigd, - const numtyp param_powermint, + const int param_powermint, const numtyp param_lam3, const numtyp param_c, const numtyp param_d, @@ -384,25 +371,23 @@ ucl_inline void ters_zetaterm_d_fk(const numtyp prefactor, numtyp gijk,gijk_d,ex_delr,ex_delr_d,fc,dfc,cos_theta,tmp; numtyp dcosdri[3],dcosdrj[3],dcosdrk[3]; - fc = ters_fc(rik,param_bigr,param_bigd); - dfc = ters_fc_d(rik,param_bigr,param_bigd); + fc = ters_fc_d(rik,param_bigr,param_bigd,&dfc); numtyp t = param_lam3*(rij-rik); - if ((int)param_powermint == 3) tmp = t*t*t; + if (param_powermint == 3) tmp = t*t*t; else tmp = t; if (tmp > (numtyp)69.0776) ex_delr = (numtyp)1.e30; else if (tmp < (numtyp)-69.0776) ex_delr = (numtyp)0.0; else ex_delr = ucl_exp(tmp); - if ((int)param_powermint == 3) + if (param_powermint == 3) ex_delr_d = (numtyp)3.0*param_lam3*t*t*ex_delr; else ex_delr_d = param_lam3 * ex_delr; cos_theta = vec3_dot(rij_hat,rik_hat); - gijk = ters_gijk(cos_theta,param_c,param_d,param_h,param_gamma); - gijk_d = ters_gijk_d(cos_theta,param_c,param_d,param_h,param_gamma); - costheta_d(rij_hat,rij,rik_hat,rik,dcosdri,dcosdrj,dcosdrk); + gijk = ters_gijk_d(cos_theta,param_c,param_d,param_h,param_gamma,&gijk_d); + costheta_d(cos_theta,rij_hat,rij,rik_hat,rik,dcosdri,dcosdrj,dcosdrk); // compute the derivative wrt Rk // drk = dfc*gijk*ex_delr*rik_hat; @@ -427,18 +412,17 @@ ucl_inline void repulsive(const numtyp param_bigr, { numtyp r,tmp_fc,tmp_fc_d,tmp_exp; r = ucl_sqrt(rsq); - tmp_fc = ters_fc(r,param_bigr,param_bigd); - tmp_fc_d = ters_fc_d(r,param_bigr,param_bigd); - tmp_exp = ucl_exp(-param_lam1 * r); + tmp_fc = ters_fc_d(r,param_bigr,param_bigd,&tmp_fc_d); + tmp_exp = param_biga * ucl_exp(-param_lam1 * r); // fforce - ans[0] = -param_biga*tmp_exp*(tmp_fc_d - tmp_fc*param_lam1)*ucl_recip(r); + ans[0] = -tmp_exp*(tmp_fc_d - tmp_fc*param_lam1)*ucl_recip(r); // eng - if (eflag) ans[1] = tmp_fc * param_biga * tmp_exp; + if (EVFLAG && eflag) ans[1] = tmp_fc * tmp_exp; } /* ---------------------------------------------------------------------- */ -ucl_inline numtyp zeta(const numtyp param_powermint, +ucl_inline numtyp zeta(const int param_powermint, const numtyp param_lam3, const numtyp param_bigr, const numtyp param_bigd, @@ -446,20 +430,19 @@ ucl_inline numtyp zeta(const numtyp param_powermint, const numtyp param_d, const numtyp param_h, const numtyp param_gamma, - const numtyp rsqij, + const numtyp rij, const numtyp rsqik, const numtyp4 delrij, const numtyp4 delrik) { - numtyp rij,rik,costheta,arg,ex_delr; + numtyp rik,costheta,arg,ex_delr; - rij = ucl_sqrt(rsqij); rik = ucl_sqrt(rsqik); costheta = (delrij.x*delrik.x + delrij.y*delrik.y + delrij.z*delrik.z) / (rij*rik); numtyp t = param_lam3*(rij-rik); - if ((int)param_powermint == 3) arg = t*t*t; + if (param_powermint == 3) arg = t*t*t; else arg = t; if (arg > (numtyp)69.0776) ex_delr = (numtyp)1.e30; @@ -482,22 +465,19 @@ ucl_inline void force_zeta(const numtyp param_bigb, const numtyp param_c2, const numtyp param_c3, const numtyp param_c4, - const numtyp rsq, + const numtyp r, const numtyp zeta_ij, const int eflag, numtyp fpfeng[4]) { - numtyp r,fa,fa_d,bij; + numtyp fa,fa_d,bij,bij_d; - r = ucl_sqrt(rsq); - fa = ters_fa(r,param_bigb,param_bigr,param_bigd,param_lam2); - fa_d = ters_fa_d(r,param_bigb,param_bigr,param_bigd,param_lam2); - bij = ters_bij(zeta_ij,param_beta,param_powern, - param_c1,param_c2, param_c3, param_c4); - fpfeng[0] = (numtyp)0.5*bij*fa_d * ucl_recip(r); // fforce - fpfeng[1] = (numtyp)-0.5*fa * ters_bij_d(zeta_ij,param_beta, param_powern, - param_c1,param_c2, param_c3, param_c4); // prefactor - if (eflag) fpfeng[2] = (numtyp)0.5*bij*fa; // eng + fa = ters_fa_d(r,param_bigb,param_bigr,param_bigd,param_lam2,&fa_d); + bij = ters_bij_d(zeta_ij,param_beta,param_powern, + param_c1,param_c2, param_c3, param_c4, &bij_d); + fpfeng[0] = (numtyp)0.5*bij*fa_d*ucl_recip(r); // fforce + fpfeng[1] = (numtyp)-0.5*fa*bij_d; // prefactor + if (EVFLAG && eflag) fpfeng[2] = (numtyp)0.5*bij*fa; // eng } /* ---------------------------------------------------------------------- @@ -508,7 +488,7 @@ ucl_inline void force_zeta(const numtyp param_bigb, ucl_inline void attractive(const numtyp param_bigr, const numtyp param_bigd, - const numtyp param_powermint, + const int param_powermint, const numtyp param_lam3, const numtyp param_c, const numtyp param_d, @@ -535,7 +515,7 @@ ucl_inline void attractive(const numtyp param_bigr, ucl_inline void attractive_fi(const numtyp param_bigr, const numtyp param_bigd, - const numtyp param_powermint, + const int param_powermint, const numtyp param_lam3, const numtyp param_c, const numtyp param_d, @@ -560,7 +540,7 @@ ucl_inline void attractive_fi(const numtyp param_bigr, ucl_inline void attractive_fj(const numtyp param_bigr, const numtyp param_bigd, - const numtyp param_powermint, + const int param_powermint, const numtyp param_lam3, const numtyp param_c, const numtyp param_d, @@ -585,7 +565,7 @@ ucl_inline void attractive_fj(const numtyp param_bigr, ucl_inline void attractive_fk(const numtyp param_bigr, const numtyp param_bigd, - const numtyp param_powermint, + const int param_powermint, const numtyp param_lam3, const numtyp param_c, const numtyp param_d, @@ -610,5 +590,3 @@ ucl_inline void attractive_fk(const numtyp param_bigr, #endif - - diff --git a/lib/gpu/lal_tersoff_mod.cpp b/lib/gpu/lal_tersoff_mod.cpp index 2b56991cc6..b7b0fff1b9 100644 --- a/lib/gpu/lal_tersoff_mod.cpp +++ b/lib/gpu/lal_tersoff_mod.cpp @@ -39,7 +39,7 @@ TersoffMT::~TersoffMod() { template int TersoffMT::bytes_per_atom(const int max_nbors) const { - return this->bytes_per_atom_atomic(max_nbors); + return this->bytes_per_atom_atomic(max_nbors)+max_nbors*sizeof(acctyp)*4; } template @@ -52,34 +52,78 @@ int TersoffMT::init(const int ntypes, const int nlocal, const int nall, const in const double* c5, const double* h, const double* beta, const double* powern, const double* powern_del, const double* ca1, const double* host_cutsq) { + int oldparam=-1; + int onetype=-1; + int onetype3=0; + int spq=1; + int mtypes=0; + #ifdef USE_OPENCL + for (int ii=1; ii1) onetype=-1; + #endif + int success; success=this->init_three(nlocal,nall,max_nbors,0,cell_size,gpu_split, _screen,tersoff_mod,"k_tersoff_mod_repulsive", - "k_tersoff_mod_three_center", "k_tersoff_mod_three_end", - "k_tersoff_mod_short_nbor"); + "k_tersoff_mod_three_center", + "k_tersoff_mod_three_end", + "k_tersoff_mod_short_nbor",onetype,onetype3,0,1); if (success!=0) return success; int ef_nall=nall; if (ef_nall==0) ef_nall=2000; - _zetaij.alloc(ef_nall*max_nbors,*(this->ucl_device),UCL_READ_WRITE); + if (this->nbor->max_nbors()) + _zetaij.alloc(ef_nall*this->nbor->max_nbors(),*(this->ucl_device), + UCL_READ_WRITE); k_zeta.set_function(*(this->pair_program),"k_tersoff_mod_zeta"); + #if defined(LAL_OCL_EV_JIT) + k_zeta_noev.set_function(*(this->pair_program_noev),"k_tersoff_mod_zeta"); + #else + k_zeta_selt = &k_zeta; + #endif - // If atom type constants fit in shared memory use fast kernel - int lj_types=ntypes; - shared_types=false; - int max_shared_types=this->device->max_shared_types(); - if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) { - lj_types=max_shared_types; - shared_types=true; - } - _lj_types=lj_types; - + _ntypes=ntypes; _nparams = nparams; _nelements = nelements; + UCL_H_Vec host_write(ntypes*ntypes,*(this->ucl_device), + UCL_READ_WRITE); + host_write.zero(); + cutsq_pair.alloc(ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY); + for (int ii=1; iihost_write[ii*ntypes+jj]) + host_write[ii*ntypes+jj]=host_cutsq[ijkparam]; + } + } + } + ucl_copy(cutsq_pair,host_write,ntypes*ntypes); + UCL_H_Vec dview(nparams,*(this->ucl_device), UCL_WRITE_ONLY); @@ -101,8 +145,6 @@ int TersoffMT::init(const int ntypes, const int nlocal, const int nall, const in } ucl_copy(ts1,dview,false); - ts1_tex.get_texture(*(this->pair_program),"ts1_tex"); - ts1_tex.bind_float(ts1,4); ts2.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY); @@ -114,8 +156,6 @@ int TersoffMT::init(const int ntypes, const int nlocal, const int nall, const in } ucl_copy(ts2,dview,false); - ts2_tex.get_texture(*(this->pair_program),"ts2_tex"); - ts2_tex.bind_float(ts2,4); ts3.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY); @@ -127,8 +167,6 @@ int TersoffMT::init(const int ntypes, const int nlocal, const int nall, const in } ucl_copy(ts3,dview,false); - ts3_tex.get_texture(*(this->pair_program),"ts3_tex"); - ts3_tex.bind_float(ts3,4); ts4.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY); @@ -140,8 +178,6 @@ int TersoffMT::init(const int ntypes, const int nlocal, const int nall, const in } ucl_copy(ts4,dview,false); - ts4_tex.get_texture(*(this->pair_program),"ts4_tex"); - ts4_tex.bind_float(ts4,4); ts5.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY); @@ -153,20 +189,6 @@ int TersoffMT::init(const int ntypes, const int nlocal, const int nall, const in } ucl_copy(ts5,dview,false); - ts5_tex.get_texture(*(this->pair_program),"ts5_tex"); - ts5_tex.bind_float(ts5,4); - - UCL_H_Vec cutsq_view(nparams,*(this->ucl_device), - UCL_WRITE_ONLY); - double cutsqmax = 0.0; - for (int i=0; i(host_cutsq[i]); - if (cutsqmax < host_cutsq[i]) cutsqmax = host_cutsq[i]; - } - cutsq.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY); - ucl_copy(cutsq,cutsq_view,false); - - _cutshortsq = static_cast(cutsqmax); UCL_H_Vec dview_elem2param(nelements*nelements*nelements, *(this->ucl_device), UCL_WRITE_ONLY); @@ -183,17 +205,16 @@ int TersoffMT::init(const int ntypes, const int nlocal, const int nall, const in ucl_copy(elem2param,dview_elem2param,false); - UCL_H_Vec dview_map(lj_types, *(this->ucl_device), UCL_WRITE_ONLY); + UCL_H_Vec dview_map(ntypes, *(this->ucl_device), UCL_WRITE_ONLY); for (int i = 0; i < ntypes; i++) dview_map[i] = host_map[i]; - map.alloc(lj_types,*(this->ucl_device), UCL_READ_ONLY); + map.alloc(ntypes,*(this->ucl_device), UCL_READ_ONLY); ucl_copy(map,dview_map,false); _allocated=true; this->_max_bytes=ts1.row_bytes()+ts2.row_bytes()+ts3.row_bytes()+ - ts4.row_bytes()+ts5.row_bytes()+cutsq.row_bytes()+ - map.row_bytes()+elem2param.row_bytes()+_zetaij.row_bytes(); + ts4.row_bytes()+map.row_bytes()+elem2param.row_bytes()+_zetaij.row_bytes(); return 0; } @@ -208,12 +229,15 @@ void TersoffMT::clear() { ts3.clear(); ts4.clear(); ts5.clear(); - cutsq.clear(); + cutsq_pair.clear(); map.clear(); elem2param.clear(); _zetaij.clear(); k_zeta.clear(); + #if defined(LAL_OCL_EV_JIT) + k_zeta_noev.clear(); + #endif this->clear_atomic(); } @@ -229,74 +253,54 @@ double TersoffMT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void TersoffMT::loop(const bool _eflag, const bool _vflag, const int evatom) { - // Compute the block size and grid size to keep all cores busy - int BX=this->block_pair(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - - // build the short neighbor list - int ainum=this->_ainum; - int nbor_pitch=this->nbor->nbor_pitch(); - int GX=static_cast(ceil(static_cast(ainum)/ - (BX/this->_threads_per_atom))); - - this->k_short_nbor.set_size(GX,BX); - this->k_short_nbor.run(&this->atom->x, &this->nbor->dev_nbor, - &this->_nbor_data->begin(), - &this->dev_short_nbor, &_cutshortsq, &ainum, - &nbor_pitch, &this->_threads_per_atom); +int TersoffMT::loop(const int eflag, const int vflag, const int evatom, + bool &success) { + const int nbor_pitch=this->nbor->nbor_pitch(); // re-allocate zetaij if necessary int nall = this->_nall; - if (nall*this->_max_nbors > _zetaij.cols()) { + if (nall*this->nbor->max_nbors() > _zetaij.cols()) { int _nmax=static_cast(static_cast(nall)*1.10); - _zetaij.resize(this->_max_nbors*_nmax); + _zetaij.clear(); + success = success && (_zetaij.alloc(this->nbor->max_nbors()*_nmax, + *(this->ucl_device), + UCL_READ_WRITE) == UCL_SUCCESS); + if (!success) return 0; } - nbor_pitch=this->nbor->nbor_pitch(); + // build the short neighbor list + int ainum=this->_ainum; + this->time_pair.start(); + + int BX=this->block_pair(); + int GX=static_cast(ceil(static_cast(ainum)/BX)); + this->k_short_nbor.set_size(GX,BX); + this->k_short_nbor.run(&this->atom->x, &cutsq_pair, &_ntypes, + &this->nbor->dev_nbor, &this->nbor->dev_packed, + &ainum, &nbor_pitch, &this->_threads_per_atom); + + #if defined(LAL_OCL_EV_JIT) + if (eflag || vflag) k_zeta_selt = &k_zeta; + else k_zeta_selt = &k_zeta_noev; + #endif + GX=static_cast(ceil(static_cast(this->_ainum)/ (BX/(JTHREADS*KTHREADS)))); - - this->k_zeta.set_size(GX,BX); - this->k_zeta.run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &cutsq, + k_zeta_selt->set_size(GX,BX); + k_zeta_selt->run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &map, &elem2param, &_nelements, &_nparams, &_zetaij, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->dev_short_nbor, - &eflag, &this->_ainum, &nbor_pitch, &this->_threads_per_atom); - - ainum=this->ans->inum(); - nbor_pitch=this->nbor->nbor_pitch(); - GX=static_cast(ceil(static_cast(this->ans->inum())/ - (BX/this->_threads_per_atom))); - - this->time_pair.start(); - this->k_pair.set_size(GX,BX); - this->k_pair.run(&this->atom->x, &ts1, &ts2, &cutsq, - &map, &elem2param, &_nelements, &_nparams, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->dev_short_nbor, - &this->ans->force, &this->ans->engv, - &eflag, &vflag, &ainum, &nbor_pitch, + &this->nbor->dev_nbor,&eflag, &this->_ainum, &nbor_pitch, &this->_threads_per_atom); + ainum=this->ans->inum(); BX=this->block_size(); GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/(KTHREADS*JTHREADS)))); - this->k_three_center.set_size(GX,BX); - this->k_three_center.run(&this->atom->x, &ts1, &ts2, &ts4, &ts5, &cutsq, + this->k_3center_sel->set_size(GX,BX); + this->k_3center_sel->run(&this->atom->x, &ts1, &ts2, &ts4, &ts5, &map, &elem2param, &_nelements, &_nparams, &_zetaij, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->dev_short_nbor, - &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, + &this->nbor->dev_nbor, &this->ans->force, + &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, &evatom); Answer *end_ans; @@ -307,24 +311,34 @@ void TersoffMT::loop(const bool _eflag, const bool _vflag, const int evatom) { #endif if (evatom!=0) { this->k_three_end_vatom.set_size(GX,BX); - this->k_three_end_vatom.run(&this->atom->x, &ts1, &ts2, &ts4, &ts5, &cutsq, + this->k_three_end_vatom.run(&this->atom->x, &ts1, &ts2, &ts4, &ts5, &map, &elem2param, &_nelements, &_nparams, &_zetaij, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->nbor->dev_ilist, &this->dev_short_nbor, - &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum, - &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor); + &this->nbor->dev_nbor, &this->nbor->three_ilist, + &end_ans->force, &end_ans->engv, &eflag, &vflag, + &ainum, &nbor_pitch, &this->_threads_per_atom, + &this->_gpu_nbor); } else { - this->k_three_end.set_size(GX,BX); - this->k_three_end.run(&this->atom->x, &ts1, &ts2, &ts4, &ts5, &cutsq, + this->k_3end_sel->set_size(GX,BX); + this->k_3end_sel->run(&this->atom->x, &ts1, &ts2, &ts4, &ts5, &map, &elem2param, &_nelements, &_nparams, &_zetaij, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->nbor->dev_ilist, &this->dev_short_nbor, - &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum, - &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor); + &this->nbor->dev_nbor, &this->nbor->three_ilist, + &end_ans->force, &end_ans->engv, &eflag, &vflag, + &ainum, &nbor_pitch, &this->_threads_per_atom, + &this->_gpu_nbor); } + BX=this->block_pair(); + int GXT=static_cast(ceil(static_cast(this->ans->inum())/ + (BX/this->_threads_per_atom))); + this->k_sel->set_size(GXT,BX); + this->k_sel->run(&this->atom->x, &ts1, &ts2, &map, &elem2param, + &_nelements, &_nparams, &this->nbor->dev_nbor, + &this->ans->force, &this->ans->engv, &eflag, &vflag, + &ainum, &nbor_pitch, &this->_threads_per_atom, &GX); + this->time_pair.stop(); + return GX; } template class TersoffMod; diff --git a/lib/gpu/lal_tersoff_mod.cu b/lib/gpu/lal_tersoff_mod.cu index 0f45653264..44b04c6933 100644 --- a/lib/gpu/lal_tersoff_mod.cu +++ b/lib/gpu/lal_tersoff_mod.cu @@ -18,99 +18,28 @@ #ifndef _DOUBLE_DOUBLE _texture( pos_tex,float4); -_texture( ts1_tex,float4); -_texture( ts2_tex,float4); -_texture( ts3_tex,float4); -_texture( ts4_tex,float4); -_texture( ts5_tex,float4); #else _texture_2d( pos_tex,int4); -_texture( ts1_tex,int4); -_texture( ts2_tex,int4); -_texture( ts3_tex,int4); -_texture( ts4_tex,int4); -_texture( ts5_tex,int4); #endif #else #define pos_tex x_ -#define ts1_tex ts1 -#define ts2_tex ts2 -#define ts3_tex ts3 -#define ts4_tex ts4 -#define ts5_tex ts5 #endif //#define THREE_CONCURRENT #define TWOTHIRD (numtyp)0.66666666666666666667 -#define zeta_idx(nbor_mem, packed_mem, nbor_pitch, n_stride, t_per_atom, \ - i, nbor_j, offset_j, idx) \ - if (nbor_mem==packed_mem) { \ - int jj = (nbor_j-offset_j-2*nbor_pitch)/n_stride; \ - idx = jj*n_stride + i*t_per_atom + offset_j; \ - } else { \ - idx = nbor_j; \ - } +#if (SHUFFLE_AVAIL == 0) -#if (ARCH < 300) - -#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom, \ - offset, eflag, vflag, ans, engv) \ - if (t_per_atom>1) { \ - __local acctyp red_acc[6][BLOCK_PAIR]; \ - red_acc[0][tid]=f.x; \ - red_acc[1][tid]=f.y; \ - red_acc[2][tid]=f.z; \ - red_acc[3][tid]=energy; \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - if (offset < s) { \ - for (int r=0; r<4; r++) \ - red_acc[r][tid] += red_acc[r][tid+s]; \ - } \ - } \ - f.x=red_acc[0][tid]; \ - f.y=red_acc[1][tid]; \ - f.z=red_acc[2][tid]; \ - energy=red_acc[3][tid]; \ - if (vflag>0) { \ - for (int r=0; r<6; r++) \ - red_acc[r][tid]=virial[r]; \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - if (offset < s) { \ - for (int r=0; r<6; r++) \ - red_acc[r][tid] += red_acc[r][tid+s]; \ - } \ - } \ - for (int r=0; r<6; r++) \ - virial[r]=red_acc[r][tid]; \ - } \ - } \ - if (offset==0) { \ - int ei=ii; \ - if (eflag>0) { \ - engv[ei]+=energy*(acctyp)0.5; \ - ei+=inum; \ - } \ - if (vflag>0) { \ - for (int i=0; i<6; i++) { \ - engv[ei]+=virial[i]*(acctyp)0.5; \ - ei+=inum; \ - } \ - } \ - acctyp4 old=ans[ii]; \ - old.x+=f.x; \ - old.y+=f.y; \ - old.z+=f.z; \ - ans[ii]=old; \ - } +#define local_allocate_acc_zeta() \ + __local acctyp red_acc[BLOCK_PAIR]; #define acc_zeta(z, tid, t_per_atom, offset) \ if (t_per_atom>1) { \ - __local acctyp red_acc[BLOCK_PAIR]; \ red_acc[tid]=z; \ for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ + simdsync(); \ if (offset < s) { \ red_acc[tid] += red_acc[tid+s]; \ } \ @@ -118,36 +47,168 @@ _texture( ts5_tex,int4); z=red_acc[tid]; \ } -#else - #define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom, \ - offset, eflag, vflag, ans, engv) \ + offset, eflag, vflag, ans, engv, ev_stride) \ if (t_per_atom>1) { \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - f.x += shfl_xor(f.x, s, t_per_atom); \ - f.y += shfl_xor(f.y, s, t_per_atom); \ - f.z += shfl_xor(f.z, s, t_per_atom); \ - energy += shfl_xor(energy, s, t_per_atom); \ - } \ - if (vflag>0) { \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - for (int r=0; r<6; r++) \ - virial[r] += shfl_xor(virial[r], s, t_per_atom); \ + simd_reduce_add3(t_per_atom, red_acc, offset, tid, f.x, f.y, f.z); \ + if (EVFLAG && (vflag==2 || eflag==2)) { \ + if (eflag) { \ + simdsync(); \ + simd_reduce_add1(t_per_atom, red_acc, offset, tid, energy); \ + } \ + if (vflag) { \ + simdsync(); \ + simd_reduce_arr(6, t_per_atom, red_acc, offset, tid, virial); \ } \ } \ } \ - if (offset==0) { \ - int ei=ii; \ - if (eflag>0) { \ - engv[ei]+=energy*(acctyp)0.5; \ - ei+=inum; \ - } \ - if (vflag>0) { \ - for (int i=0; i<6; i++) { \ - engv[ei]+=virial[i]*(acctyp)0.5; \ + if (offset==0 && ii1) { \ + for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ + z += shfl_down(z, s, t_per_atom); \ + } \ + } + +#if (EVFLAG == 1) + +#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom, \ + offset, eflag, vflag, ans, engv, ev_stride) \ + if (t_per_atom>1) { \ + simd_reduce_add3(t_per_atom, f.x, f.y, f.z); \ + if (vflag==2 || eflag==2) { \ + if (eflag) \ + simd_reduce_add1(t_per_atom,energy); \ + if (vflag) \ + simd_reduce_arr(6, t_per_atom,virial); \ + } \ + } \ + if (offset==0 && ii 1; active_subgs /= vwidth) { \ + if (active_subgs < BLOCK_SIZE_X/simd_size()) __syncthreads(); \ + if (bnum < active_subgs) { \ + if (eflag) { \ + simd_reduce_add1(vwidth, energy); \ + if (voffset==0) red_acc[6][bnum] = energy; \ + } \ + if (vflag) { \ + simd_reduce_arr(6, vwidth, virial); \ + if (voffset==0) \ + for (int r=0; r<6; r++) red_acc[r][bnum]=virial[r]; \ + } \ + } \ + \ + __syncthreads(); \ + if (tid < active_subgs) { \ + if (eflag) energy = red_acc[6][tid]; \ + if (vflag) \ + for (int r = 0; r < 6; r++) virial[r] = red_acc[r][tid]; \ + } else { \ + if (eflag) energy = (acctyp)0; \ + if (vflag) for (int r = 0; r < 6; r++) virial[r] = (acctyp)0; \ + } \ + } \ + \ + if (bnum == 0) { \ + int ei=BLOCK_ID_X; \ + if (eflag) { \ + simd_reduce_add1(vwidth, energy); \ + if (tid==0) { \ + engv[ei]+=energy*(acctyp)0.5; \ + ei+=ev_stride; \ + } \ + } \ + if (vflag) { \ + simd_reduce_arr(6, vwidth, virial); \ + if (tid==0) { \ + for (int r=0; r<6; r++) { \ + engv[ei]+=virial[r]*(acctyp)0.5; \ + ei+=ev_stride; \ + } \ + } \ + } \ + } \ + } else if (offset==0 && ii1) \ + simd_reduce_add3(t_per_atom, f.x, f.y, f.z); \ + if (offset==0 && ii1) { \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - z += shfl_xor(z, s, t_per_atom); \ - } \ - } - +#endif #endif __kernel void k_tersoff_mod_short_nbor(const __global numtyp4 *restrict x_, - const __global int * dev_nbor, + const __global numtyp *restrict cutsq_pair, + const int ntypes, __global int * dev_nbor, const __global int * dev_packed, - __global int * dev_short_nbor, - const numtyp _cutshortsq, const int inum, const int nbor_pitch, const int t_per_atom) { - __local int n_stride; - int tid, ii, offset; - atom_info(t_per_atom,ii,tid,offset); + const int ii=GLOBAL_ID_X; + + #ifdef ONETYPE + const numtyp cutsq=cutsq_pair[ONETYPE]; + #endif if (ii cutsq[ijkparam]) continue; - numtyp4 ts1_ijkparam = ts1[ijkparam]; //fetch4(ts1_ijkparam,ijkparam,ts1_tex); numtyp ijkparam_lam3 = ts1_ijkparam.z; numtyp ijkparam_powermint = ts1_ijkparam.w; @@ -348,9 +390,6 @@ __kernel void k_tersoff_mod_zeta(const __global numtyp4 *restrict x_, ijkparam_c5, rsq1, rsq2, delr1, delr2); } - // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor - int idx = nbor_j; - if (dev_packed==dev_nbor) idx -= n_stride; acc_zeta(z, tid, t_per_atom, offset_k); numtyp4 ts1_ijparam = ts1[ijparam]; //fetch4(ts1_ijparam,ijparam,ts1_tex); @@ -376,7 +415,7 @@ __kernel void k_tersoff_mod_zeta(const __global numtyp4 *restrict x_, zij.y = fpfeng[1]; zij.z = fpfeng[2]; zij.w = z; - zetaij[idx] = zij; + zetaij[nbor_j-2*nbor_pitch] = zij; } } // for nbor @@ -386,22 +425,20 @@ __kernel void k_tersoff_mod_zeta(const __global numtyp4 *restrict x_, __kernel void k_tersoff_mod_repulsive(const __global numtyp4 *restrict x_, const __global numtyp4 *restrict ts1_in, const __global numtyp4 *restrict ts2_in, - const __global numtyp *restrict cutsq, const __global int *restrict map, const __global int *restrict elem2param, const int nelements, const int nparams, const __global int * dev_nbor, - const __global int * dev_packed, - const __global int * dev_short_nbor, __global acctyp4 *restrict ans, __global acctyp *restrict engv, const int eflag, const int vflag, const int inum, const int nbor_pitch, - const int t_per_atom) { - __local int n_stride; - int tid, ii, offset; + const int t_per_atom, const int ev_stride) { + int tid, ii, offset, n_stride; atom_info(t_per_atom,ii,tid,offset); + local_allocate_store_pair(); + __local numtyp4 ts1[SHARED_SIZE]; __local numtyp4 ts2[SHARED_SIZE]; if (tid= cutsq[ijparam]) continue; - numtyp feng[2]; numtyp ijparam_lam1 = ts1[ijparam].x; numtyp4 ts2_ijparam = ts2[ijparam]; @@ -470,9 +497,9 @@ __kernel void k_tersoff_mod_repulsive(const __global numtyp4 *restrict x_, f.y+=dely*force; f.z+=delz*force; - if (eflag>0) + if (EVFLAG && eflag) energy+=feng[1]; - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -481,11 +508,9 @@ __kernel void k_tersoff_mod_repulsive(const __global numtyp4 *restrict x_, virial[5] += dely*delz*force; } } // for nbor - - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii - + store_answers_p(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv,ev_stride); } __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_, @@ -493,26 +518,24 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_, const __global numtyp4 *restrict ts2_in, const __global numtyp4 *restrict ts4_in, const __global numtyp4 *restrict ts5_in, - const __global numtyp *restrict cutsq, const __global int *restrict map, const __global int *restrict elem2param, const int nelements, const int nparams, const __global acctyp4 *restrict zetaij, const __global int * dev_nbor, - const __global int * dev_packed, - const __global int * dev_short_nbor, __global acctyp4 *restrict ans, __global acctyp *restrict engv, const int eflag, const int vflag, const int inum, const int nbor_pitch, const int t_per_atom, const int evatom) { - __local int tpa_sq, n_stride; - tpa_sq=fast_mul(t_per_atom,t_per_atom); + const int tpa_sq=fast_mul(t_per_atom,t_per_atom); numtyp lam3, powermint, bigr, bigd, c1, c2, c3, c4, c5, h; - int tid, ii, offset; + int tid, ii, offset, n_stride; atom_info(tpa_sq,ii,tid,offset); // offset ranges from 0 to tpa_sq-1 + local_allocate_store_three(); + __local numtyp4 ts1[SHARED_SIZE]; __local numtyp4 ts2[SHARED_SIZE]; __local numtyp4 ts4[SHARED_SIZE]; @@ -524,46 +547,37 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_, ts5[tid]=ts5_in[tid]; } - acctyp energy=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } numtyp tpainv = ucl_recip((numtyp)t_per_atom); __syncthreads(); if (ii= cutsq[ijparam]) continue; numtyp r1 = ucl_sqrt(rsq1); numtyp r1inv = ucl_rsqrt(rsq1); // look up for zeta_ij - // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor - int idx = nbor_j; - if (dev_packed==dev_nbor) idx -= n_stride; - acctyp4 zeta_ij = zetaij[idx]; // fetch(zeta_ij,idx,zeta_tex); + acctyp4 zeta_ij = zetaij[nbor_j-2*nbor_pitch]; numtyp force = zeta_ij.x*tpainv; numtyp prefactor = zeta_ij.y; f.x += delr1[0]*force; f.y += delr1[1]*force; f.z += delr1[2]*force; - if (eflag>0) { + if (EVFLAG && eflag) { energy+=zeta_ij.z*tpainv; } - if (vflag>0) { + if (EVFLAG && vflag) { numtyp mforce = -force; virial[0] += delr1[0]*delr1[0]*mforce; virial[1] += delr1[1]*delr1[1]*mforce; @@ -601,14 +611,8 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_, } int nbor_k = nborj_start-offset_j+offset_k; - int k_end = nbor_end; - if (dev_packed==dev_nbor) { - int numk = dev_short_nbor[nbor_k-n_stride]; - k_end = nbor_k+fast_mul(numk,n_stride); - } - - for ( ; nbor_k cutsq[ijkparam]) continue; numtyp r2 = ucl_sqrt(rsq2); numtyp r2inv = ucl_rsqrt(rsq2); @@ -643,7 +646,7 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_, numtyp4 ts5_ijkparam = ts5[ijkparam]; //fetch4(ts5_ijkparam,ijkparam,ts5_tex); c5 = ts5_ijkparam.x; h = ts5_ijkparam.y; - if (vflag>0) + if (EVFLAG && vflag) attractive(bigr, bigd, powermint, lam3, h, c1, c2, c3, c4, c5, prefactor, r1, r1inv, r2, r2inv, delr1, delr2, fi, fj, fk); else @@ -653,7 +656,7 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_, f.y += fi[1]; f.z += fi[2]; - if (vflag>0) { + if (EVFLAG && vflag) { acctyp v[6]; numtyp pre = (numtyp)2.0; if (evatom==1) pre = TWOTHIRD; @@ -669,10 +672,9 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_, } } // nbor_k } // for nbor_j - - store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq, - offset,eflag,vflag,ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,tpa_sq, + offset,eflag,vflag,ans,engv); } __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_, @@ -680,27 +682,25 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_, const __global numtyp4 *restrict ts2_in, const __global numtyp4 *restrict ts4_in, const __global numtyp4 *restrict ts5_in, - const __global numtyp *restrict cutsq, const __global int *restrict map, const __global int *restrict elem2param, const int nelements, const int nparams, const __global acctyp4 *restrict zetaij, const __global int * dev_nbor, - const __global int * dev_packed, const __global int * dev_ilist, - const __global int * dev_short_nbor, __global acctyp4 *restrict ans, __global acctyp *restrict engv, const int eflag, const int vflag, const int inum, const int nbor_pitch, const int t_per_atom, const int gpu_nbor) { - __local int tpa_sq, n_stride; - tpa_sq=fast_mul(t_per_atom,t_per_atom); + const int tpa_sq=fast_mul(t_per_atom,t_per_atom); numtyp lam3, powermint, bigr, bigd, c1, c2, c3, c4, c5, h; - int tid, ii, offset; + int tid, ii, offset, n_stride; atom_info(tpa_sq,ii,tid,offset); + local_allocate_store_three(); + __local numtyp4 ts1[SHARED_SIZE]; __local numtyp4 ts2[SHARED_SIZE]; __local numtyp4 ts4[SHARED_SIZE]; @@ -712,23 +712,25 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_, ts5[tid]=ts5_in[tid]; } - acctyp energy=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } - __local int ijnum_shared[BLOCK_PAIR]; + #ifdef LAL_SIMD_IP_SYNC + __local int localk[BLOCK_PAIR]; + #endif __syncthreads(); if (ii0) { + if (EVFLAG && eflag) { energy+=zeta_ji.z*tpainv; } - if (vflag>0) { + if (EVFLAG && vflag) { numtyp mforce = -force; virial[0] += mdelr1[0]*mdelr1[0]*mforce; virial[1] += mdelr1[1]*mdelr1[1]*mforce; @@ -833,7 +816,7 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_, // attractive forces for (nbor_k = nbork_start ; nbor_k0) { + if (EVFLAG && eflag) { energy+=zeta_ji.z*tpainv; } - if (vflag>0) { + if (EVFLAG && vflag) { numtyp mforce = -force; virial[0] += mdelr1[0]*mdelr1[0]*mforce; virial[1] += mdelr1[1]*mdelr1[1]*mforce; @@ -1071,7 +1031,7 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_, // attractive forces for (nbor_k = nbork_start; nbor_k cutsq[jikparam]) continue; numtyp r2 = ucl_sqrt(rsq2); numtyp r2inv = ucl_rsqrt(rsq2); @@ -1120,10 +1078,7 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_, virial[4] += TWOTHIRD*(mdelr1[0]*fj[2] + delr2[0]*fk[2]); virial[5] += TWOTHIRD*(mdelr1[1]*fj[2] + delr2[1]*fk[2]); - // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor - int idx = nbor_k; - if (dev_packed==dev_nbor) idx -= n_stride; - acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex); + acctyp4 zeta_jk = zetaij[nbor_k-2*nbor_pitch]; numtyp prefactor_jk = zeta_jk.y; int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+itype]; @@ -1155,14 +1110,13 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_, virial[5] += TWOTHIRD*(delr2[1]*fj[2] + mdelr1[1]*fk[2]); } } // for nbor - - #ifdef THREE_CONCURRENT - store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset, - eflag,vflag,ans,engv); - #else - store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset, - eflag,vflag,ans,engv); - #endif } // if ii + #ifdef THREE_CONCURRENT + store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset, + eflag,vflag,ans,engv); + #else + store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset, + eflag,vflag,ans,engv,NUM_BLOCKS_X); + #endif } diff --git a/lib/gpu/lal_tersoff_mod.h b/lib/gpu/lal_tersoff_mod.h index 29a561c71d..0baa1307cb 100644 --- a/lib/gpu/lal_tersoff_mod.h +++ b/lib/gpu/lal_tersoff_mod.h @@ -63,7 +63,7 @@ class TersoffMod : public BaseThree { bool shared_types; /// Number of atom types - int _lj_types; + int _ntypes; /// ts1.x = lam1, ts1.y = lam2, ts1.z = lam3, ts1.w = powermint UCL_D_Vec ts1; @@ -76,7 +76,7 @@ class TersoffMod : public BaseThree { /// ts5.x = c5, ts5.y = h UCL_D_Vec ts5; - UCL_D_Vec cutsq; + UCL_D_Vec cutsq_pair; UCL_D_Vec elem2param; UCL_D_Vec map; @@ -87,13 +87,11 @@ class TersoffMod : public BaseThree { /// zetaij.w = zetaij UCL_D_Vec _zetaij; - UCL_Kernel k_zeta; - UCL_Texture ts1_tex, ts2_tex, ts3_tex, ts4_tex, ts5_tex; - numtyp _cutshortsq; + UCL_Kernel k_zeta, k_zeta_noev, *k_zeta_selt; private: bool _allocated; - void loop(const bool _eflag, const bool _vflag, const int evatom); + int loop(const int eflag, const int vflag, const int evatom, bool &success); }; } diff --git a/lib/gpu/lal_tersoff_mod_ext.cpp b/lib/gpu/lal_tersoff_mod_ext.cpp index cce9df8713..cac284fb70 100644 --- a/lib/gpu/lal_tersoff_mod_ext.cpp +++ b/lib/gpu/lal_tersoff_mod_ext.cpp @@ -63,7 +63,7 @@ int tersoff_mod_gpu_init(const int ntypes, const int inum, const int nall, int init_ok=0; if (world_me==0) - init_ok=TSMMF.init(ntypes, inum, nall, 300, cell_size, gpu_split, screen, + init_ok=TSMMF.init(ntypes, inum, nall, max_nbors, cell_size, gpu_split, screen, host_map, nelements, host_elem2param, nparams, ts_lam1, ts_lam2, ts_lam3, ts_powermint, ts_biga, ts_bigb, ts_bigr, ts_bigd, ts_c1, ts_c2, @@ -84,7 +84,7 @@ int tersoff_mod_gpu_init(const int ntypes, const int inum, const int nall, fflush(screen); } if (gpu_rank==i && world_me!=0) - init_ok=TSMMF.init(ntypes, inum, nall, 300, cell_size, gpu_split, screen, + init_ok=TSMMF.init(ntypes, inum, nall, max_nbors, cell_size, gpu_split, screen, host_map, nelements, host_elem2param, nparams, ts_lam1, ts_lam2, ts_lam3, ts_powermint, ts_biga, ts_bigb, ts_bigr, ts_bigd, ts_c1, ts_c2, @@ -99,7 +99,7 @@ int tersoff_mod_gpu_init(const int ntypes, const int inum, const int nall, fprintf(screen,"\n"); if (init_ok==0) - TSMMF.estimate_gpu_overhead(); + TSMMF.estimate_gpu_overhead(1); return init_ok; } diff --git a/lib/gpu/lal_tersoff_zbl.cpp b/lib/gpu/lal_tersoff_zbl.cpp index 7d254d568d..4456712b0a 100644 --- a/lib/gpu/lal_tersoff_zbl.cpp +++ b/lib/gpu/lal_tersoff_zbl.cpp @@ -39,7 +39,7 @@ TersoffZT::~TersoffZBL() { template int TersoffZT::bytes_per_atom(const int max_nbors) const { - return this->bytes_per_atom_atomic(max_nbors); + return this->bytes_per_atom_atomic(max_nbors)+max_nbors*sizeof(acctyp)*4; } template @@ -59,34 +59,78 @@ int TersoffZT::init(const int ntypes, const int nlocal, const int nall, const double global_a_0, const double global_epsilon_0, const double* host_cutsq) { + int oldparam=-1; + int onetype=-1; + int onetype3=0; + int spq=1; + int mtypes=0; + #ifdef USE_OPENCL + for (int ii=1; ii1) onetype=-1; + #endif + int success; success=this->init_three(nlocal,nall,max_nbors,0,cell_size,gpu_split, _screen,tersoff_zbl,"k_tersoff_zbl_repulsive", - "k_tersoff_zbl_three_center", "k_tersoff_zbl_three_end", - "k_tersoff_zbl_short_nbor"); + "k_tersoff_zbl_three_center", + "k_tersoff_zbl_three_end", + "k_tersoff_zbl_short_nbor",onetype,onetype3,0,1); if (success!=0) return success; int ef_nall=nall; if (ef_nall==0) ef_nall=2000; - _zetaij.alloc(ef_nall*max_nbors,*(this->ucl_device),UCL_READ_WRITE); + if (this->nbor->max_nbors()) + _zetaij.alloc(ef_nall*this->nbor->max_nbors(),*(this->ucl_device), + UCL_READ_WRITE); k_zeta.set_function(*(this->pair_program),"k_tersoff_zbl_zeta"); + #if defined(LAL_OCL_EV_JIT) + k_zeta_noev.set_function(*(this->pair_program_noev),"k_tersoff_zbl_zeta"); + #else + k_zeta_selt = &k_zeta; + #endif - // If atom type constants fit in shared memory use fast kernel - int lj_types=ntypes; - shared_types=false; - int max_shared_types=this->device->max_shared_types(); - if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) { - lj_types=max_shared_types; - shared_types=true; - } - _lj_types=lj_types; - + _ntypes = ntypes; _nparams = nparams; _nelements = nelements; + UCL_H_Vec host_write(ntypes*ntypes,*(this->ucl_device), + UCL_READ_WRITE); + host_write.zero(); + cutsq_pair.alloc(ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY); + for (int ii=1; iihost_write[ii*ntypes+jj]) + host_write[ii*ntypes+jj]=host_cutsq[ijkparam]; + } + } + } + ucl_copy(cutsq_pair,host_write,ntypes*ntypes); + UCL_H_Vec dview(nparams,*(this->ucl_device), UCL_WRITE_ONLY); @@ -108,8 +152,6 @@ int TersoffZT::init(const int ntypes, const int nlocal, const int nall, } ucl_copy(ts1,dview,false); - ts1_tex.get_texture(*(this->pair_program),"ts1_tex"); - ts1_tex.bind_float(ts1,4); ts2.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY); @@ -121,8 +163,6 @@ int TersoffZT::init(const int ntypes, const int nlocal, const int nall, } ucl_copy(ts2,dview,false); - ts2_tex.get_texture(*(this->pair_program),"ts2_tex"); - ts2_tex.bind_float(ts2,4); ts3.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY); @@ -134,8 +174,6 @@ int TersoffZT::init(const int ntypes, const int nlocal, const int nall, } ucl_copy(ts3,dview,false); - ts3_tex.get_texture(*(this->pair_program),"ts3_tex"); - ts3_tex.bind_float(ts3,4); ts4.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY); @@ -147,8 +185,6 @@ int TersoffZT::init(const int ntypes, const int nlocal, const int nall, } ucl_copy(ts4,dview,false); - ts4_tex.get_texture(*(this->pair_program),"ts4_tex"); - ts4_tex.bind_float(ts4,4); ts5.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY); @@ -160,8 +196,6 @@ int TersoffZT::init(const int ntypes, const int nlocal, const int nall, } ucl_copy(ts5,dview,false); - ts5_tex.get_texture(*(this->pair_program),"ts5_tex"); - ts5_tex.bind_float(ts5,4); ts6.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY); @@ -173,20 +207,6 @@ int TersoffZT::init(const int ntypes, const int nlocal, const int nall, } ucl_copy(ts6,dview,false); - ts6_tex.get_texture(*(this->pair_program),"ts6_tex"); - ts6_tex.bind_float(ts6,4); - - UCL_H_Vec cutsq_view(nparams,*(this->ucl_device), - UCL_WRITE_ONLY); - double cutsqmax = 0.0; - for (int i=0; i(host_cutsq[i]); - if (cutsqmax < host_cutsq[i]) cutsqmax = host_cutsq[i]; - } - cutsq.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY); - ucl_copy(cutsq,cutsq_view,false); - - _cutshortsq = static_cast(cutsqmax); UCL_H_Vec dview_elem2param(nelements*nelements*nelements, *(this->ucl_device), UCL_WRITE_ONLY); @@ -203,11 +223,11 @@ int TersoffZT::init(const int ntypes, const int nlocal, const int nall, ucl_copy(elem2param,dview_elem2param,false); - UCL_H_Vec dview_map(lj_types, *(this->ucl_device), UCL_WRITE_ONLY); + UCL_H_Vec dview_map(ntypes, *(this->ucl_device), UCL_WRITE_ONLY); for (int i = 0; i < ntypes; i++) dview_map[i] = host_map[i]; - map.alloc(lj_types,*(this->ucl_device), UCL_READ_ONLY); + map.alloc(ntypes,*(this->ucl_device), UCL_READ_ONLY); ucl_copy(map,dview_map,false); _global_e = global_e; @@ -216,8 +236,8 @@ int TersoffZT::init(const int ntypes, const int nlocal, const int nall, _allocated=true; this->_max_bytes=ts1.row_bytes()+ts2.row_bytes()+ts3.row_bytes()+ - ts4.row_bytes()+ts5.row_bytes()+cutsq.row_bytes()+ - map.row_bytes()+elem2param.row_bytes()+_zetaij.row_bytes(); + ts4.row_bytes()+ts5.row_bytes()+map.row_bytes()+elem2param.row_bytes()+ + _zetaij.row_bytes(); return 0; } @@ -233,12 +253,15 @@ void TersoffZT::clear() { ts4.clear(); ts5.clear(); ts6.clear(); - cutsq.clear(); + cutsq_pair.clear(); map.clear(); elem2param.clear(); _zetaij.clear(); k_zeta.clear(); + #if defined(LAL_OCL_EV_JIT) + k_zeta_noev.clear(); + #endif this->clear_atomic(); } @@ -254,75 +277,54 @@ double TersoffZT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void TersoffZT::loop(const bool _eflag, const bool _vflag, const int evatom) { - // Compute the block size and grid size to keep all cores busy - int BX=this->block_pair(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - - // build the short neighbor list - int ainum=this->_ainum; - int nbor_pitch=this->nbor->nbor_pitch(); - int GX=static_cast(ceil(static_cast(ainum)/ - (BX/this->_threads_per_atom))); - - this->k_short_nbor.set_size(GX,BX); - this->k_short_nbor.run(&this->atom->x, &this->nbor->dev_nbor, - &this->_nbor_data->begin(), - &this->dev_short_nbor, &_cutshortsq, &ainum, - &nbor_pitch, &this->_threads_per_atom); +int TersoffZT::loop(const int eflag, const int vflag, const int evatom, + bool &success) { + const int nbor_pitch=this->nbor->nbor_pitch(); // re-allocate zetaij if necessary int nall = this->_nall; - if (nall*this->_max_nbors > _zetaij.cols()) { + if (nall*this->nbor->max_nbors() > _zetaij.cols()) { int _nmax=static_cast(static_cast(nall)*1.10); - _zetaij.resize(this->_max_nbors*_nmax); + _zetaij.clear(); + success = success && (_zetaij.alloc(this->nbor->max_nbors()*_nmax, + *(this->ucl_device), + UCL_READ_WRITE) == UCL_SUCCESS); + if (!success) return 0; } - nbor_pitch=this->nbor->nbor_pitch(); - GX=static_cast(ceil(static_cast(this->_ainum)/ - (BX/(JTHREADS*KTHREADS)))); - - this->k_zeta.set_size(GX,BX); - this->k_zeta.run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &ts6, &cutsq, - &map, &elem2param, &_nelements, &_nparams, &_zetaij, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->dev_short_nbor, - &eflag, &this->_ainum, &nbor_pitch, &this->_threads_per_atom); - - ainum=this->ans->inum(); - nbor_pitch=this->nbor->nbor_pitch(); - GX=static_cast(ceil(static_cast(this->ans->inum())/ - (BX/this->_threads_per_atom))); - + // build the short neighbor list + int ainum=this->_ainum; this->time_pair.start(); - this->k_pair.set_size(GX,BX); - this->k_pair.run(&this->atom->x, &ts1, &ts2, &ts6, - &_global_e, &_global_a_0, &_global_epsilon_0, &cutsq, - &map, &elem2param, &_nelements, &_nparams, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->dev_short_nbor, - &this->ans->force, &this->ans->engv, - &eflag, &vflag, &ainum, &nbor_pitch, + + int BX=this->block_pair(); + int GX=static_cast(ceil(static_cast(ainum)/BX)); + this->k_short_nbor.set_size(GX,BX); + this->k_short_nbor.run(&this->atom->x, &cutsq_pair, &_ntypes, + &this->nbor->dev_nbor, &this->nbor->dev_packed, + &ainum, &nbor_pitch, &this->_threads_per_atom); + + #if defined(LAL_OCL_EV_JIT) + if (eflag || vflag) k_zeta_selt = &k_zeta; + else k_zeta_selt = &k_zeta_noev; + #endif + + GX=static_cast(ceil(static_cast(this->_ainum)/ + (BX/(JTHREADS*KTHREADS)))); + k_zeta_selt->set_size(GX,BX); + k_zeta_selt->run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &ts6, + &map, &elem2param, &_nelements, &_nparams, &_zetaij, + &this->nbor->dev_nbor, &eflag, &this->_ainum, &nbor_pitch, &this->_threads_per_atom); + ainum=this->ans->inum(); BX=this->block_size(); GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/(KTHREADS*JTHREADS)))); - this->k_three_center.set_size(GX,BX); - this->k_three_center.run(&this->atom->x, &ts1, &ts2, &ts4, &cutsq, - &map, &elem2param, &_nelements, &_nparams, &_zetaij, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->dev_short_nbor, - &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, + this->k_3center_sel->set_size(GX,BX); + this->k_3center_sel->run(&this->atom->x, &ts1, &ts2, &ts4, &map, + &elem2param, &_nelements, &_nparams, &_zetaij, + &this->nbor->dev_nbor, &this->ans->force, + &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, &evatom); Answer *end_ans; @@ -333,24 +335,35 @@ void TersoffZT::loop(const bool _eflag, const bool _vflag, const int evatom) { #endif if (evatom!=0) { this->k_three_end_vatom.set_size(GX,BX); - this->k_three_end_vatom.run(&this->atom->x, &ts1, &ts2, &ts4, &cutsq, + this->k_three_end_vatom.run(&this->atom->x, &ts1, &ts2, &ts4, &map, &elem2param, &_nelements, &_nparams, &_zetaij, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->nbor->dev_ilist, &this->dev_short_nbor, - &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum, - &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor); + &this->nbor->dev_nbor, &this->nbor->three_ilist, + &end_ans->force, &end_ans->engv, &eflag, &vflag, + &ainum, &nbor_pitch, &this->_threads_per_atom, + &this->_gpu_nbor); } else { - this->k_three_end.set_size(GX,BX); - this->k_three_end.run(&this->atom->x, &ts1, &ts2, &ts4, &cutsq, - &map, &elem2param, &_nelements, &_nparams, &_zetaij, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->nbor->dev_ilist, &this->dev_short_nbor, - &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum, - &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor); + this->k_3end_sel->set_size(GX,BX); + this->k_3end_sel->run(&this->atom->x, &ts1, &ts2, &ts4, &map, + &elem2param, &_nelements, &_nparams, &_zetaij, + &this->nbor->dev_nbor, &this->nbor->three_ilist, + &end_ans->force, &end_ans->engv, &eflag, &vflag, + &ainum, &nbor_pitch, &this->_threads_per_atom, + &this->_gpu_nbor); } + BX=this->block_pair(); + int GXT=static_cast(ceil(static_cast(this->ans->inum())/ + (BX/this->_threads_per_atom))); + this->k_sel->set_size(GXT,BX); + this->k_sel->run(&this->atom->x, &ts1, &ts2, &ts6, &_global_e, &_global_a_0, + &_global_epsilon_0, &map, &elem2param, &_nelements, + &_nparams, &this->nbor->dev_nbor, &this->ans->force, + &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, + &this->_threads_per_atom, &GX); + this->time_pair.stop(); + return GX; } template class TersoffZBL; diff --git a/lib/gpu/lal_tersoff_zbl.cu b/lib/gpu/lal_tersoff_zbl.cu index f631cab91f..fce1ccc406 100644 --- a/lib/gpu/lal_tersoff_zbl.cu +++ b/lib/gpu/lal_tersoff_zbl.cu @@ -48,72 +48,16 @@ _texture( ts6_tex,int4); #define TWOTHIRD (numtyp)0.66666666666666666667 -#define zeta_idx(nbor_mem, packed_mem, nbor_pitch, n_stride, t_per_atom, \ - i, nbor_j, offset_j, idx) \ - if (nbor_mem==packed_mem) { \ - int jj = (nbor_j-offset_j-2*nbor_pitch)/n_stride; \ - idx = jj*n_stride + i*t_per_atom + offset_j; \ - } else { \ - idx = nbor_j; \ - } +#if (SHUFFLE_AVAIL == 0) -#if (ARCH < 300) - -#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom, \ - offset, eflag, vflag, ans, engv) \ - if (t_per_atom>1) { \ - __local acctyp red_acc[6][BLOCK_PAIR]; \ - red_acc[0][tid]=f.x; \ - red_acc[1][tid]=f.y; \ - red_acc[2][tid]=f.z; \ - red_acc[3][tid]=energy; \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - if (offset < s) { \ - for (int r=0; r<4; r++) \ - red_acc[r][tid] += red_acc[r][tid+s]; \ - } \ - } \ - f.x=red_acc[0][tid]; \ - f.y=red_acc[1][tid]; \ - f.z=red_acc[2][tid]; \ - energy=red_acc[3][tid]; \ - if (vflag>0) { \ - for (int r=0; r<6; r++) \ - red_acc[r][tid]=virial[r]; \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - if (offset < s) { \ - for (int r=0; r<6; r++) \ - red_acc[r][tid] += red_acc[r][tid+s]; \ - } \ - } \ - for (int r=0; r<6; r++) \ - virial[r]=red_acc[r][tid]; \ - } \ - } \ - if (offset==0) { \ - int ei=ii; \ - if (eflag>0) { \ - engv[ei]+=energy*(acctyp)0.5; \ - ei+=inum; \ - } \ - if (vflag>0) { \ - for (int i=0; i<6; i++) { \ - engv[ei]+=virial[i]*(acctyp)0.5; \ - ei+=inum; \ - } \ - } \ - acctyp4 old=ans[ii]; \ - old.x+=f.x; \ - old.y+=f.y; \ - old.z+=f.z; \ - ans[ii]=old; \ - } +#define local_allocate_acc_zeta() \ + __local acctyp red_acc[BLOCK_PAIR]; #define acc_zeta(z, tid, t_per_atom, offset) \ if (t_per_atom>1) { \ - __local acctyp red_acc[BLOCK_PAIR]; \ red_acc[tid]=z; \ for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ + simdsync(); \ if (offset < s) { \ red_acc[tid] += red_acc[tid+s]; \ } \ @@ -121,36 +65,168 @@ _texture( ts6_tex,int4); z=red_acc[tid]; \ } -#else - #define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom, \ - offset, eflag, vflag, ans, engv) \ + offset, eflag, vflag, ans, engv, ev_stride) \ if (t_per_atom>1) { \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - f.x += shfl_xor(f.x, s, t_per_atom); \ - f.y += shfl_xor(f.y, s, t_per_atom); \ - f.z += shfl_xor(f.z, s, t_per_atom); \ - energy += shfl_xor(energy, s, t_per_atom); \ - } \ - if (vflag>0) { \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - for (int r=0; r<6; r++) \ - virial[r] += shfl_xor(virial[r], s, t_per_atom); \ + simd_reduce_add3(t_per_atom, red_acc, offset, tid, f.x, f.y, f.z); \ + if (EVFLAG && (vflag==2 || eflag==2)) { \ + if (eflag) { \ + simdsync(); \ + simd_reduce_add1(t_per_atom, red_acc, offset, tid, energy); \ + } \ + if (vflag) { \ + simdsync(); \ + simd_reduce_arr(6, t_per_atom, red_acc, offset, tid, virial); \ } \ } \ } \ - if (offset==0) { \ - int ei=ii; \ - if (eflag>0) { \ - engv[ei]+=energy*(acctyp)0.5; \ - ei+=inum; \ - } \ - if (vflag>0) { \ - for (int i=0; i<6; i++) { \ - engv[ei]+=virial[i]*(acctyp)0.5; \ + if (offset==0 && ii1) { \ + for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ + z += shfl_down(z, s, t_per_atom); \ + } \ + } + +#if (EVFLAG == 1) + +#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom, \ + offset, eflag, vflag, ans, engv, ev_stride) \ + if (t_per_atom>1) { \ + simd_reduce_add3(t_per_atom, f.x, f.y, f.z); \ + if (vflag==2 || eflag==2) { \ + if (eflag) \ + simd_reduce_add1(t_per_atom,energy); \ + if (vflag) \ + simd_reduce_arr(6, t_per_atom,virial); \ + } \ + } \ + if (offset==0 && ii 1; active_subgs /= vwidth) { \ + if (active_subgs < BLOCK_SIZE_X/simd_size()) __syncthreads(); \ + if (bnum < active_subgs) { \ + if (eflag) { \ + simd_reduce_add1(vwidth, energy); \ + if (voffset==0) red_acc[6][bnum] = energy; \ + } \ + if (vflag) { \ + simd_reduce_arr(6, vwidth, virial); \ + if (voffset==0) \ + for (int r=0; r<6; r++) red_acc[r][bnum]=virial[r]; \ + } \ + } \ + \ + __syncthreads(); \ + if (tid < active_subgs) { \ + if (eflag) energy = red_acc[6][tid]; \ + if (vflag) \ + for (int r = 0; r < 6; r++) virial[r] = red_acc[r][tid]; \ + } else { \ + if (eflag) energy = (acctyp)0; \ + if (vflag) for (int r = 0; r < 6; r++) virial[r] = (acctyp)0; \ + } \ + } \ + \ + if (bnum == 0) { \ + int ei=BLOCK_ID_X; \ + if (eflag) { \ + simd_reduce_add1(vwidth, energy); \ + if (tid==0) { \ + engv[ei]+=energy*(acctyp)0.5; \ + ei+=ev_stride; \ + } \ + } \ + if (vflag) { \ + simd_reduce_arr(6, vwidth, virial); \ + if (tid==0) { \ + for (int r=0; r<6; r++) { \ + engv[ei]+=virial[r]*(acctyp)0.5; \ + ei+=ev_stride; \ + } \ + } \ + } \ + } \ + } else if (offset==0 && ii1) \ + simd_reduce_add3(t_per_atom, f.x, f.y, f.z); \ + if (offset==0 && ii1) { \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - z += shfl_xor(z, s, t_per_atom); \ - } \ - } - +#endif #endif __kernel void k_tersoff_zbl_short_nbor(const __global numtyp4 *restrict x_, - const __global int * dev_nbor, + const __global numtyp *restrict cutsq_pair, + const int ntypes, __global int * dev_nbor, const __global int * dev_packed, - __global int * dev_short_nbor, - const numtyp _cutshortsq, const int inum, const int nbor_pitch, const int t_per_atom) { - __local int n_stride; - int tid, ii, offset; - atom_info(t_per_atom,ii,tid,offset); + const int ii=GLOBAL_ID_X; + + #ifdef ONETYPE + const numtyp cutsq=cutsq_pair[ONETYPE]; + #endif if (ii cutsq[ijkparam]) continue; - numtyp4 ts1_ijkparam = ts1[ijkparam]; //fetch4(ts1_ijkparam,ijkparam,ts1_tex); numtyp ijkparam_lam3 = ts1_ijkparam.z; numtyp ijkparam_powermint = ts1_ijkparam.w; @@ -351,9 +408,6 @@ __kernel void k_tersoff_zbl_zeta(const __global numtyp4 *restrict x_, rsq1, rsq2, delr1, delr2); } - // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor - int idx = nbor_j; - if (dev_packed==dev_nbor) idx -= n_stride; acc_zeta(z, tid, t_per_atom, offset_k); numtyp4 ts1_ijparam = ts1[ijparam]; //fetch4(ts1_ijparam,ijparam,ts1_tex); @@ -384,7 +438,7 @@ __kernel void k_tersoff_zbl_zeta(const __global numtyp4 *restrict x_, zij.y = fpfeng[1]; zij.z = fpfeng[2]; zij.w = z; - zetaij[idx] = zij; + zetaij[nbor_j-2*nbor_pitch] = zij; } } // for nbor @@ -397,22 +451,20 @@ __kernel void k_tersoff_zbl_repulsive(const __global numtyp4 *restrict x_, const __global numtyp4 *restrict ts6_in, const numtyp global_e, const numtyp global_a_0, const numtyp global_epsilon_0, - const __global numtyp *restrict cutsq, const __global int *restrict map, const __global int *restrict elem2param, const int nelements, const int nparams, const __global int * dev_nbor, - const __global int * dev_packed, - const __global int * dev_short_nbor, __global acctyp4 *restrict ans, __global acctyp *restrict engv, const int eflag, const int vflag, const int inum, const int nbor_pitch, - const int t_per_atom) { - __local int n_stride; - int tid, ii, offset; + const int t_per_atom, const int ev_stride) { + int tid, ii, offset, n_stride; atom_info(t_per_atom,ii,tid,offset); + local_allocate_store_pair(); + __local numtyp4 ts1[SHARED_SIZE]; __local numtyp4 ts2[SHARED_SIZE]; __local numtyp4 ts6[SHARED_SIZE]; @@ -422,36 +474,28 @@ __kernel void k_tersoff_zbl_repulsive(const __global numtyp4 *restrict x_, ts6[tid]=ts6_in[tid]; } - acctyp energy=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } __syncthreads(); if (ii= cutsq[ijparam]) continue; - numtyp feng[2]; numtyp ijparam_lam1 = ts1[ijparam].x; numtyp4 ts2_ijparam = ts2[ijparam]; @@ -489,9 +531,9 @@ __kernel void k_tersoff_zbl_repulsive(const __global numtyp4 *restrict x_, f.y+=dely*force; f.z+=delz*force; - if (eflag>0) + if (EVFLAG && eflag) energy+=feng[1]; - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -500,37 +542,33 @@ __kernel void k_tersoff_zbl_repulsive(const __global numtyp4 *restrict x_, virial[5] += dely*delz*force; } } // for nbor - - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii - + store_answers_p(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv,ev_stride); } __kernel void k_tersoff_zbl_three_center(const __global numtyp4 *restrict x_, const __global numtyp4 *restrict ts1_in, const __global numtyp4 *restrict ts2_in, const __global numtyp4 *restrict ts4_in, - const __global numtyp *restrict cutsq, const __global int *restrict map, const __global int *restrict elem2param, const int nelements, const int nparams, const __global acctyp4 *restrict zetaij, const __global int * dev_nbor, - const __global int * dev_packed, - const __global int * dev_short_nbor, __global acctyp4 *restrict ans, __global acctyp *restrict engv, const int eflag, const int vflag, const int inum, const int nbor_pitch, const int t_per_atom, const int evatom) { - __local int tpa_sq, n_stride; - tpa_sq=fast_mul(t_per_atom,t_per_atom); + const int tpa_sq=fast_mul(t_per_atom,t_per_atom); numtyp lam3, powermint, bigr, bigd, c, d, h, gamma; - int tid, ii, offset; + int tid, ii, offset, n_stride; atom_info(tpa_sq,ii,tid,offset); // offset ranges from 0 to tpa_sq-1 + local_allocate_store_three(); + __local numtyp4 ts1[SHARED_SIZE]; __local numtyp4 ts2[SHARED_SIZE]; __local numtyp4 ts4[SHARED_SIZE]; @@ -540,46 +578,37 @@ __kernel void k_tersoff_zbl_three_center(const __global numtyp4 *restrict x_, ts4[tid]=ts4_in[tid]; } - acctyp energy=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } numtyp tpainv = ucl_recip((numtyp)t_per_atom); __syncthreads(); if (ii= cutsq[ijparam]) continue; numtyp r1 = ucl_sqrt(rsq1); numtyp r1inv = ucl_rsqrt(rsq1); // look up for zeta_ij - // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor - int idx = nbor_j; - if (dev_packed==dev_nbor) idx -= n_stride; - acctyp4 zeta_ij = zetaij[idx]; // fetch(zeta_ij,idx,zeta_tex); + acctyp4 zeta_ij = zetaij[nbor_j-2*nbor_pitch]; numtyp force = zeta_ij.x*tpainv; numtyp prefactor = zeta_ij.y; f.x += delr1[0]*force; f.y += delr1[1]*force; f.z += delr1[2]*force; - if (eflag>0) { + if (EVFLAG && eflag) { energy+=zeta_ij.z*tpainv; } - if (vflag>0) { + if (EVFLAG && vflag) { numtyp mforce = -force; virial[0] += delr1[0]*delr1[0]*mforce; virial[1] += delr1[1]*delr1[1]*mforce; @@ -617,14 +642,8 @@ __kernel void k_tersoff_zbl_three_center(const __global numtyp4 *restrict x_, } int nbor_k = nborj_start-offset_j+offset_k; - int k_end = nbor_end; - if (dev_packed==dev_nbor) { - int numk = dev_short_nbor[nbor_k-n_stride]; - k_end = nbor_k+fast_mul(numk,n_stride); - } - - for ( ; nbor_k cutsq[ijkparam]) continue; numtyp r2 = ucl_sqrt(rsq2); numtyp r2inv = ucl_rsqrt(rsq2); @@ -656,7 +674,7 @@ __kernel void k_tersoff_zbl_three_center(const __global numtyp4 *restrict x_, d = ts4_ijkparam.y; h = ts4_ijkparam.z; gamma = ts4_ijkparam.w; - if (vflag>0) + if (EVFLAG && vflag) attractive(bigr, bigd, powermint, lam3, c, d, h, gamma, prefactor, r1, r1inv, r2, r2inv, delr1, delr2, fi, fj, fk); else @@ -666,7 +684,7 @@ __kernel void k_tersoff_zbl_three_center(const __global numtyp4 *restrict x_, f.y += fi[1]; f.z += fi[2]; - if (vflag>0) { + if (EVFLAG && vflag) { acctyp v[6]; numtyp pre = (numtyp)2.0; if (evatom==1) pre = TWOTHIRD; @@ -682,37 +700,34 @@ __kernel void k_tersoff_zbl_three_center(const __global numtyp4 *restrict x_, } } // nbor_k } // for nbor_j - - store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq, - offset,eflag,vflag,ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,tpa_sq, + offset,eflag,vflag,ans,engv); } __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_, const __global numtyp4 *restrict ts1_in, const __global numtyp4 *restrict ts2_in, const __global numtyp4 *restrict ts4_in, - const __global numtyp *restrict cutsq, const __global int *restrict map, const __global int *restrict elem2param, const int nelements, const int nparams, const __global acctyp4 *restrict zetaij, const __global int * dev_nbor, - const __global int * dev_packed, const __global int * dev_ilist, - const __global int * dev_short_nbor, __global acctyp4 *restrict ans, __global acctyp *restrict engv, const int eflag, const int vflag, const int inum, const int nbor_pitch, const int t_per_atom, const int gpu_nbor) { - __local int tpa_sq, n_stride; - tpa_sq=fast_mul(t_per_atom,t_per_atom); + const int tpa_sq=fast_mul(t_per_atom,t_per_atom); numtyp lam3, powermint, bigr, bigd, c, d, h, gamma; - int tid, ii, offset; + int tid, ii, offset, n_stride; atom_info(tpa_sq,ii,tid,offset); + local_allocate_store_three(); + __local numtyp4 ts1[SHARED_SIZE]; __local numtyp4 ts2[SHARED_SIZE]; __local numtyp4 ts4[SHARED_SIZE]; @@ -722,23 +737,25 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_, ts4[tid]=ts4_in[tid]; } - acctyp energy=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } - __local int ijnum_shared[BLOCK_PAIR]; + #ifdef LAL_SIMD_IP_SYNC + __local int localk[BLOCK_PAIR]; + #endif __syncthreads(); if (ii0) { + if (EVFLAG && eflag) { energy+=zeta_ji.z*tpainv; } - if (vflag>0) { + if (EVFLAG && vflag) { numtyp mforce = -force; virial[0] += mdelr1[0]*mdelr1[0]*mforce; virial[1] += mdelr1[1]*mdelr1[1]*mforce; @@ -843,7 +841,7 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_, // attractive forces for (nbor_k = nbork_start ; nbor_k0) { + if (EVFLAG && eflag) { energy+=zeta_ji.z*tpainv; } - if (vflag>0) { + if (EVFLAG && vflag) { numtyp mforce = -force; virial[0] += mdelr1[0]*mdelr1[0]*mforce; virial[1] += mdelr1[1]*mdelr1[1]*mforce; @@ -1072,7 +1047,7 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_, // attractive forces for (nbor_k = nbork_start; nbor_k cutsq[jikparam]) continue; numtyp r2 = ucl_sqrt(rsq2); numtyp r2inv = ucl_rsqrt(rsq2); @@ -1118,10 +1092,7 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_, virial[4] += TWOTHIRD*(mdelr1[0]*fj[2] + delr2[0]*fk[2]); virial[5] += TWOTHIRD*(mdelr1[1]*fj[2] + delr2[1]*fk[2]); - // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor - int idx = nbor_k; - if (dev_packed==dev_nbor) idx -= n_stride; - acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex); + acctyp4 zeta_jk = zetaij[nbor_k-2*nbor_pitch]; numtyp prefactor_jk = zeta_jk.y; int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+itype]; @@ -1150,14 +1121,13 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_, virial[5] += TWOTHIRD*(delr2[1]*fj[2] + mdelr1[1]*fk[2]); } } // for nbor - - #ifdef THREE_CONCURRENT - store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset, - eflag,vflag,ans,engv); - #else - store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset, - eflag,vflag,ans,engv); - #endif } // if ii + #ifdef THREE_CONCURRENT + store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset, + eflag,vflag,ans,engv); + #else + store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset, + eflag,vflag,ans,engv,NUM_BLOCKS_X); + #endif } diff --git a/lib/gpu/lal_tersoff_zbl.h b/lib/gpu/lal_tersoff_zbl.h index eb03e9fb02..b82b391765 100644 --- a/lib/gpu/lal_tersoff_zbl.h +++ b/lib/gpu/lal_tersoff_zbl.h @@ -65,7 +65,7 @@ class TersoffZBL : public BaseThree { bool shared_types; /// Number of atom types - int _lj_types; + int _ntypes; /// ts1.x = lam1, ts1.y = lam2, ts1.z = lam3, ts1.w = powermint UCL_D_Vec ts1; @@ -80,7 +80,7 @@ class TersoffZBL : public BaseThree { /// ts6.x = Z_i, ts6.y = Z_j, ts6.z = ZBLcut, ts6.w = ZBLexpscale UCL_D_Vec ts6; - UCL_D_Vec cutsq; + UCL_D_Vec cutsq_pair; UCL_D_Vec elem2param; UCL_D_Vec map; @@ -91,15 +91,13 @@ class TersoffZBL : public BaseThree { /// zetaij.w = zetaij UCL_D_Vec _zetaij; - UCL_Kernel k_zeta; - UCL_Texture ts1_tex, ts2_tex, ts3_tex, ts4_tex, ts5_tex, ts6_tex; + UCL_Kernel k_zeta, k_zeta_noev, *k_zeta_selt; numtyp _global_e,_global_a_0,_global_epsilon_0; - numtyp _cutshortsq; private: bool _allocated; - void loop(const bool _eflag, const bool _vflag, const int evatom); + int loop(const int eflag, const int vflag, const int evatom, bool &success); }; } diff --git a/lib/gpu/lal_tersoff_zbl_ext.cpp b/lib/gpu/lal_tersoff_zbl_ext.cpp index d1a9e090b6..518b535627 100644 --- a/lib/gpu/lal_tersoff_zbl_ext.cpp +++ b/lib/gpu/lal_tersoff_zbl_ext.cpp @@ -70,7 +70,7 @@ int tersoff_zbl_gpu_init(const int ntypes, const int inum, const int nall, int init_ok=0; if (world_me==0) - init_ok=TSZMF.init(ntypes, inum, nall, 300, cell_size, gpu_split, screen, + init_ok=TSZMF.init(ntypes, inum, nall, max_nbors, cell_size, gpu_split, screen, host_map, nelements, host_elem2param, nparams, ts_lam1, ts_lam2, ts_lam3, ts_powermint, ts_biga, ts_bigb, ts_bigr, ts_bigd, @@ -93,7 +93,7 @@ int tersoff_zbl_gpu_init(const int ntypes, const int inum, const int nall, fflush(screen); } if (gpu_rank==i && world_me!=0) - init_ok=TSZMF.init(ntypes, inum, nall, 300, cell_size, gpu_split, screen, + init_ok=TSZMF.init(ntypes, inum, nall, max_nbors, cell_size, gpu_split, screen, host_map, nelements, host_elem2param, nparams, ts_lam1, ts_lam2, ts_lam3, ts_powermint, ts_biga, ts_bigb, ts_bigr, ts_bigd, @@ -110,7 +110,7 @@ int tersoff_zbl_gpu_init(const int ntypes, const int inum, const int nall, fprintf(screen,"\n"); if (init_ok==0) - TSZMF.estimate_gpu_overhead(); + TSZMF.estimate_gpu_overhead(1); return init_ok; } diff --git a/lib/gpu/lal_ufm.cpp b/lib/gpu/lal_ufm.cpp index a86d07f340..f6a48d4470 100644 --- a/lib/gpu/lal_ufm.cpp +++ b/lib/gpu/lal_ufm.cpp @@ -131,20 +131,9 @@ double UFMT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void UFMT::loop(const bool _eflag, const bool _vflag) { +int UFMT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -152,8 +141,8 @@ void UFMT::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &uf1, &uf3, &sp_lj, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &uf1, &uf3, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, @@ -166,6 +155,7 @@ void UFMT::loop(const bool _eflag, const bool _vflag) { &ainum, &nbor_pitch, &this->_threads_per_atom); } this->time_pair.stop(); + return GX; } template class UFM; diff --git a/lib/gpu/lal_ufm.cu b/lib/gpu/lal_ufm.cu index 03d1e85bdf..9d6c7b978a 100644 --- a/lib/gpu/lal_ufm.cu +++ b/lib/gpu/lal_ufm.cu @@ -40,16 +40,19 @@ __kernel void k_ufm(const __global numtyp4 *restrict x_, int tid, ii, offset; atom_info(t_per_atom,ii,tid,offset); - acctyp energy=(acctyp)0; + int n_stride; + local_allocate_store_pair(); + acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { energy += - factor_lj * uf3[mtype].x*log(1.0 - expuf) - uf3[mtype].z; } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -95,9 +98,9 @@ __kernel void k_ufm(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } __kernel void k_ufm_fast(const __global numtyp4 *restrict x_, @@ -116,26 +119,29 @@ __kernel void k_ufm_fast(const __global numtyp4 *restrict x_, __local numtyp4 uf1[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp4 uf3[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_pair(); + if (tid<4) sp_lj[tid]=sp_lj_in[tid]; if (tid0) + if (EVFLAG && eflag) uf3[tid]=uf3_in[tid]; } - acctyp energy=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } __syncthreads(); if (ii0) { + if (EVFLAG && eflag) { energy += - factor_lj * uf3[mtype].x * log(1.0 - expuf) - uf3[mtype].z; } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -181,8 +187,8 @@ __kernel void k_ufm_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } diff --git a/lib/gpu/lal_ufm.h b/lib/gpu/lal_ufm.h index 14b96bcc86..390af831ba 100644 --- a/lib/gpu/lal_ufm.h +++ b/lib/gpu/lal_ufm.h @@ -77,7 +77,7 @@ class UFM : public BaseAtomic { private: bool _allocated; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_ufm_ext.cpp b/lib/gpu/lal_ufm_ext.cpp index 12809a28fb..432cbb2e63 100644 --- a/lib/gpu/lal_ufm_ext.cpp +++ b/lib/gpu/lal_ufm_ext.cpp @@ -57,7 +57,7 @@ int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1, int init_ok=0; if (world_me==0) init_ok=UFMLMF.init(ntypes, cutsq, host_uf1, host_uf2, host_uf3, - offset, special_lj, inum, nall, 300, + offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); UFMLMF.device->world_barrier(); @@ -75,7 +75,7 @@ int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1, } if (gpu_rank==i && world_me!=0) init_ok=UFMLMF.init(ntypes, cutsq, host_uf1, host_uf2, host_uf3, - offset, special_lj, inum, nall, 300, maxspecial, + offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); UFMLMF.device->gpu_barrier(); diff --git a/lib/gpu/lal_vashishta.cpp b/lib/gpu/lal_vashishta.cpp index 4af8a0f71c..c343de3f55 100644 --- a/lib/gpu/lal_vashishta.cpp +++ b/lib/gpu/lal_vashishta.cpp @@ -50,7 +50,7 @@ int VashishtaT::init(const int ntypes, const int nlocal, const int nall, const i const double* gamma, const double* eta, const double* lam1inv, const double* lam4inv, const double* zizj, const double* mbigd, - const double* dvrc, const double* big6w, + const double* dvrc, const double* big6w, const double* heta, const double* bigh, const double* bigw, const double* c0, const double* costheta, const double* bigb, @@ -138,8 +138,6 @@ int VashishtaT::init(const int ntypes, const int nlocal, const int nall, const i dview[i].w=static_cast(r0[i]); } - _cutshortsq = static_cast(r0sqmax); - ucl_copy(param4,dview,false); param4_tex.get_texture(*(this->pair_program),"param4_tex"); param4_tex.bind_float(param4,4); @@ -212,60 +210,33 @@ double VashishtaT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void VashishtaT::loop(const bool _eflag, const bool _vflag, const int evatom) { - // Compute the block size and grid size to keep all cores busy - int BX=this->block_pair(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; +int VashishtaT::loop(const int eflag, const int vflag, const int evatom, + bool &success) { + const int nbor_pitch=this->nbor->nbor_pitch(); // build the short neighbor list int ainum=this->_ainum; - int nbor_pitch=this->nbor->nbor_pitch(); - int GX=static_cast(ceil(static_cast(ainum)/ - (BX/this->_threads_per_atom))); - - this->k_short_nbor.set_size(GX,BX); - this->k_short_nbor.run(&this->atom->x, &this->nbor->dev_nbor, - &this->_nbor_data->begin(), - &this->dev_short_nbor, &_cutshortsq, &ainum, - &nbor_pitch, &this->_threads_per_atom); - - // this->_nbor_data == nbor->dev_packed for gpu_nbor == 0 and tpa > 1 - // this->_nbor_data == nbor->dev_nbor for gpu_nbor == 1 or tpa == 1 - ainum=this->ans->inum(); - nbor_pitch=this->nbor->nbor_pitch(); - GX=static_cast(ceil(static_cast(this->ans->inum())/ - (BX/this->_threads_per_atom))); this->time_pair.start(); - // note that k_pair does not run with the short neighbor list - this->k_pair.set_size(GX,BX); - this->k_pair.run(&this->atom->x, ¶m1, ¶m2, ¶m3, ¶m4, ¶m5, - &map, &elem2param, &_nelements, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->ans->force, &this->ans->engv, - &eflag, &vflag, &ainum, &nbor_pitch, - &this->_threads_per_atom); + int BX=this->block_pair(); + int GX=static_cast(ceil(static_cast(ainum)/BX)); + this->k_short_nbor.set_size(GX,BX); + this->k_short_nbor.run(&this->atom->x, ¶m4, &map, &elem2param, + &_nelements, &_nparams, &this->nbor->dev_nbor, + &this->nbor->dev_packed, &ainum, &nbor_pitch, + &this->_threads_per_atom); + ainum=this->ans->inum(); BX=this->block_size(); GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/(KTHREADS*JTHREADS)))); - - this->k_three_center.set_size(GX,BX); - this->k_three_center.run(&this->atom->x, ¶m1, ¶m2, ¶m3, ¶m4, ¶m5, - &map, &elem2param, &_nelements, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->dev_short_nbor, - &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, + this->k_3center_sel->set_size(GX,BX); + this->k_3center_sel->run(&this->atom->x, ¶m1, ¶m2, ¶m3, ¶m4, + ¶m5, &map, &elem2param, &_nelements, + &this->nbor->dev_nbor, &this->ans->force, + &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, &evatom); + Answer *end_ans; #ifdef THREE_CONCURRENT end_ans=this->ans2; @@ -274,23 +245,34 @@ void VashishtaT::loop(const bool _eflag, const bool _vflag, const int evatom) { #endif if (evatom!=0) { this->k_three_end_vatom.set_size(GX,BX); - this->k_three_end_vatom.run(&this->atom->x, ¶m1, ¶m2, ¶m3, ¶m4, ¶m5, - &map, &elem2param, &_nelements, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->nbor->dev_ilist, &this->dev_short_nbor, - &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum, - &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor); + this->k_three_end_vatom.run(&this->atom->x, ¶m1, ¶m2, ¶m3, + ¶m4, ¶m5, &map, &elem2param, &_nelements, + &this->nbor->dev_nbor, &this->nbor->three_ilist, + &end_ans->force, &end_ans->engv, &eflag, &vflag, + &ainum, &nbor_pitch, &this->_threads_per_atom, + &this->_gpu_nbor); } else { - this->k_three_end.set_size(GX,BX); - this->k_three_end.run(&this->atom->x, ¶m1, ¶m2, ¶m3, ¶m4, ¶m5, - &map, &elem2param, &_nelements, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->nbor->dev_ilist, &this->dev_short_nbor, - &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum, - &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor); + this->k_3end_sel->set_size(GX,BX); + this->k_3end_sel->run(&this->atom->x, ¶m1, ¶m2, ¶m3, ¶m4, + ¶m5, &map, &elem2param, &_nelements, + &this->nbor->dev_nbor, &this->nbor->three_ilist, + &end_ans->force, &end_ans->engv, &eflag, &vflag, + &ainum, &nbor_pitch, &this->_threads_per_atom, + &this->_gpu_nbor); } + BX=this->block_pair(); + int GXT=static_cast(ceil(static_cast(this->ans->inum())/ + (BX/this->_threads_per_atom))); + // note that k_pair does not run with the short neighbor list + this->k_sel->set_size(GXT,BX); + this->k_sel->run(&this->atom->x, ¶m1, ¶m2, ¶m3, ¶m4, ¶m5, + &map, &elem2param, &_nelements, &this->nbor->dev_packed, + &this->ans->force, &this->ans->engv, &eflag, &vflag, + &ainum, &nbor_pitch, &GX); + this->time_pair.stop(); + return GX; } template class Vashishta; diff --git a/lib/gpu/lal_vashishta.cu b/lib/gpu/lal_vashishta.cu index da15aaf09a..6c9ba14b4a 100644 --- a/lib/gpu/lal_vashishta.cu +++ b/lib/gpu/lal_vashishta.cu @@ -32,6 +32,14 @@ _texture( param4_tex,int4); _texture( param5_tex,int4); #endif +#if (__CUDACC_VER_MAJOR__ >= 11) +#define param1_tex param1 +#define param2_tex param2 +#define param3_tex param3 +#define param4_tex param4 +#define param5_tex param5 +#endif + #else #define pos_tex x_ #define param1_tex param1 @@ -41,92 +49,167 @@ _texture( param5_tex,int4); #define param5_tex param5 #endif + + #define THIRD (numtyp)0.66666666666666666667 //#define THREE_CONCURRENT -#if (ARCH < 300) +#if (SHUFFLE_AVAIL == 0) -#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom, offset, \ - eflag, vflag, ans, engv) \ +#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom, \ + offset, eflag, vflag, ans, engv, ev_stride) \ if (t_per_atom>1) { \ - __local acctyp red_acc[6][BLOCK_ELLIPSE]; \ - red_acc[0][tid]=f.x; \ - red_acc[1][tid]=f.y; \ - red_acc[2][tid]=f.z; \ - red_acc[3][tid]=energy; \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - if (offset < s) { \ - for (int r=0; r<4; r++) \ - red_acc[r][tid] += red_acc[r][tid+s]; \ + simd_reduce_add3(t_per_atom, red_acc, offset, tid, f.x, f.y, f.z); \ + if (EVFLAG && (vflag==2 || eflag==2)) { \ + if (eflag) { \ + simdsync(); \ + simd_reduce_add1(t_per_atom, red_acc, offset, tid, energy); \ } \ - } \ - f.x=red_acc[0][tid]; \ - f.y=red_acc[1][tid]; \ - f.z=red_acc[2][tid]; \ - energy=red_acc[3][tid]; \ - if (vflag>0) { \ - for (int r=0; r<6; r++) \ - red_acc[r][tid]=virial[r]; \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - if (offset < s) { \ - for (int r=0; r<6; r++) \ - red_acc[r][tid] += red_acc[r][tid+s]; \ - } \ + if (vflag) { \ + simdsync(); \ + simd_reduce_arr(6, t_per_atom, red_acc, offset, tid, virial); \ } \ - for (int r=0; r<6; r++) \ - virial[r]=red_acc[r][tid]; \ } \ } \ - if (offset==0) { \ - int ei=ii; \ - if (eflag>0) { \ - engv[ei]+=energy*(acctyp)0.5; \ - ei+=inum; \ - } \ - if (vflag>0) { \ - for (int i=0; i<6; i++) { \ - engv[ei]+=virial[i]*(acctyp)0.5; \ - ei+=inum; \ - } \ - } \ + if (offset==0 && ii1) { \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - f.x += shfl_xor(f.x, s, t_per_atom); \ - f.y += shfl_xor(f.y, s, t_per_atom); \ - f.z += shfl_xor(f.z, s, t_per_atom); \ - energy += shfl_xor(energy, s, t_per_atom); \ - } \ - if (vflag>0) { \ - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ - for (int r=0; r<6; r++) \ - virial[r] += shfl_xor(virial[r], s, t_per_atom); \ - } \ + simd_reduce_add3(t_per_atom, f.x, f.y, f.z); \ + if (vflag==2 || eflag==2) { \ + if (eflag) \ + simd_reduce_add1(t_per_atom,energy); \ + if (vflag) \ + simd_reduce_arr(6, t_per_atom,virial); \ } \ } \ - if (offset==0) { \ - int ei=ii; \ - if (eflag>0) { \ - engv[ei]+=energy*(acctyp)0.5; \ - ei+=inum; \ - } \ - if (vflag>0) { \ - for (int i=0; i<6; i++) { \ - engv[ei]+=virial[i]*(acctyp)0.5; \ + if (offset==0 && ii 1; active_subgs /= vwidth) { \ + if (active_subgs < BLOCK_SIZE_X/simd_size()) __syncthreads(); \ + if (bnum < active_subgs) { \ + if (eflag) { \ + simd_reduce_add1(vwidth, energy); \ + if (voffset==0) red_acc[6][bnum] = energy; \ + } \ + if (vflag) { \ + simd_reduce_arr(6, vwidth, virial); \ + if (voffset==0) \ + for (int r=0; r<6; r++) red_acc[r][bnum]=virial[r]; \ + } \ + } \ + \ + __syncthreads(); \ + if (tid < active_subgs) { \ + if (eflag) energy = red_acc[6][tid]; \ + if (vflag) \ + for (int r = 0; r < 6; r++) virial[r] = red_acc[r][tid]; \ + } else { \ + if (eflag) energy = (acctyp)0; \ + if (vflag) for (int r = 0; r < 6; r++) virial[r] = (acctyp)0; \ + } \ + } \ + \ + if (bnum == 0) { \ + int ei=BLOCK_ID_X; \ + if (eflag) { \ + simd_reduce_add1(vwidth, energy); \ + if (tid==0) { \ + engv[ei]+=energy*(acctyp)0.5; \ + ei+=ev_stride; \ + } \ + } \ + if (vflag) { \ + simd_reduce_arr(6, vwidth, virial); \ + if (tid==0) { \ + for (int r=0; r<6; r++) { \ + engv[ei]+=virial[r]*(acctyp)0.5; \ + ei+=ev_stride; \ + } \ + } \ + } \ + } \ + } else if (offset==0 && ii1) \ + simd_reduce_add3(t_per_atom, f.x, f.y, f.z); \ + if (offset==0 && ii0) + if (EVFLAG && eflag) energy += (param3_bigh*reta+vc2-vc3-param3_bigw*r6inv-r*param3_dvrc+param3_c0); - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -293,11 +381,10 @@ __kernel void k_vashishta(const __global numtyp4 *restrict x_, } } } // for nbor - - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii - + const int tid=THREAD_ID_X; + store_answers_p(f,energy,virial,ii,inum,tid,1,0,eflag,vflag,ans,engv, + ev_stride); } #define threebody(delr1x, delr1y, delr1z, eflag, energy) \ @@ -344,9 +431,9 @@ __kernel void k_vashishta(const __global numtyp4 *restrict x_, fky = delr2y*(frad2+csfac2)-delr1y*facang12; \ fkz = delr2z*(frad2+csfac2)-delr1z*facang12; \ \ - if (eflag>0) \ + if (EVFLAG && eflag) \ energy+=facrad; \ - if (vflag>0) { \ + if (EVFLAG && vflag) { \ virial[0] += delr1x*fjx + delr2x*fkx; \ virial[1] += delr1y*fjy + delr2y*fky; \ virial[2] += delr1z*fjz + delr2z*fkz; \ @@ -402,54 +489,45 @@ __kernel void k_vashishta_three_center(const __global numtyp4 *restrict x_, const __global int *restrict elem2param, const int nelements, const __global int * dev_nbor, - const __global int * dev_packed, - const __global int * dev_short_nbor, __global acctyp4 *restrict ans, __global acctyp *restrict engv, const int eflag, const int vflag, const int inum, const int nbor_pitch, const int t_per_atom, const int evatom) { - __local int tpa_sq, n_stride; - tpa_sq=fast_mul(t_per_atom,t_per_atom); + int n_stride; + const int tpa_sq=fast_mul(t_per_atom,t_per_atom); numtyp param_gamma_ij, param_r0sq_ij, param_r0_ij, param_gamma_ik, param_r0sq_ik, param_r0_ik; numtyp param_costheta_ijk, param_bigc_ijk, param_bigb_ijk, param_big2b_ijk; int tid, ii, offset; atom_info(tpa_sq,ii,tid,offset); - acctyp energy=(acctyp)0; + local_allocate_store_three(); + acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } __syncthreads(); if (ii { int init(const int ntypes, const int nlocal, const int nall, const int max_nbors, const double cell_size, const double gpu_split, FILE *screen, int* host_map, const int nelements, int*** host_elem2param, const int nparams, - const double* cutsq, const double* r0, + const double* cutsq, const double* r0, const double* gamma, const double* eta, const double* lam1inv, const double* lam4inv, const double* zizj, const double* mbigd, - const double* dvrc, const double* big6w, + const double* dvrc, const double* big6w, const double* heta, const double* bigh, const double* bigw, const double* c0, const double* costheta, const double* bigb, @@ -82,13 +82,12 @@ class Vashishta : public BaseThree { UCL_D_Vec elem2param; UCL_D_Vec map; int _nparams,_nelements; - numtyp _cutshortsq; UCL_Texture param1_tex, param2_tex, param3_tex, param4_tex, param5_tex; private: bool _allocated; - void loop(const bool _eflag, const bool _vflag, const int evatom); + int loop(const int eflag, const int vflag, const int evatom, bool &success); }; diff --git a/lib/gpu/lal_vashishta_ext.cpp b/lib/gpu/lal_vashishta_ext.cpp index 56dfd8a0ff..ecbdefed19 100644 --- a/lib/gpu/lal_vashishta_ext.cpp +++ b/lib/gpu/lal_vashishta_ext.cpp @@ -32,7 +32,7 @@ int vashishta_gpu_init(const int ntypes, const int inum, const int nall, const i const double* gamma, const double* eta, const double* lam1inv, const double* lam4inv, const double* zizj, const double* mbigd, - const double* dvrc, const double* big6w, + const double* dvrc, const double* big6w, const double* heta, const double* bigh, const double* bigw, const double* c0, const double* costheta, const double* bigb, @@ -63,10 +63,10 @@ int vashishta_gpu_init(const int ntypes, const int inum, const int nall, const i int init_ok=0; if (world_me==0) - init_ok=VashishtaMF.init(ntypes, inum, nall, 500, cell_size, gpu_split, screen, + init_ok=VashishtaMF.init(ntypes, inum, nall, max_nbors, cell_size, gpu_split, screen, host_map, nelements, host_elem2param, nparams, - cutsq, r0, gamma, eta, lam1inv, - lam4inv, zizj, mbigd, dvrc, big6w, heta, bigh, bigw, + cutsq, r0, gamma, eta, lam1inv, + lam4inv, zizj, mbigd, dvrc, big6w, heta, bigh, bigw, c0, costheta, bigb, big2b, bigc); VashishtaMF.device->world_barrier(); @@ -83,10 +83,10 @@ int vashishta_gpu_init(const int ntypes, const int inum, const int nall, const i fflush(screen); } if (gpu_rank==i && world_me!=0) - init_ok=VashishtaMF.init(ntypes, inum, nall, 500, cell_size, gpu_split, screen, + init_ok=VashishtaMF.init(ntypes, inum, nall, max_nbors, cell_size, gpu_split, screen, host_map, nelements, host_elem2param, nparams, - cutsq, r0, gamma, eta, lam1inv, - lam4inv, zizj, mbigd, dvrc, big6w, heta, bigh, bigw, + cutsq, r0, gamma, eta, lam1inv, + lam4inv, zizj, mbigd, dvrc, big6w, heta, bigh, bigw, c0, costheta, bigb, big2b, bigc); VashishtaMF.device->gpu_barrier(); diff --git a/lib/gpu/lal_yukawa.cpp b/lib/gpu/lal_yukawa.cpp index 453139e537..707f60f071 100644 --- a/lib/gpu/lal_yukawa.cpp +++ b/lib/gpu/lal_yukawa.cpp @@ -109,20 +109,9 @@ double YukawaT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void YukawaT::loop(const bool _eflag, const bool _vflag) { +int YukawaT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -130,8 +119,8 @@ void YukawaT::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &coeff, &_kappa, &sp_lj, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &coeff, &_kappa, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, @@ -144,6 +133,7 @@ void YukawaT::loop(const bool _eflag, const bool _vflag) { &ainum, &nbor_pitch, &this->_threads_per_atom); } this->time_pair.stop(); + return GX; } template class Yukawa; diff --git a/lib/gpu/lal_yukawa.cu b/lib/gpu/lal_yukawa.cu index 62bc013dc6..6ebd2dc06d 100644 --- a/lib/gpu/lal_yukawa.cu +++ b/lib/gpu/lal_yukawa.cu @@ -38,22 +38,25 @@ __kernel void k_yukawa(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_pair(); + sp_lj[0]=sp_lj_in[0]; sp_lj[1]=sp_lj_in[1]; sp_lj[2]=sp_lj_in[2]; sp_lj[3]=sp_lj_in[3]; - acctyp energy=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { numtyp e=coeff[mtype].x*screening*rinv; energy+=factor_lj*(e-coeff[mtype].y); } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -104,9 +107,9 @@ __kernel void k_yukawa(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } __kernel void k_yukawa_fast(const __global numtyp4 *restrict x_, @@ -124,25 +127,28 @@ __kernel void k_yukawa_fast(const __global numtyp4 *restrict x_, __local numtyp4 coeff[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_pair(); + if (tid<4) sp_lj[tid]=sp_lj_in[tid]; if (tid0) { + if (EVFLAG && eflag) { numtyp e=coeff[mtype].x*screening*rinv; energy+=factor_lj*(e-coeff[mtype].y); } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -193,8 +199,8 @@ __kernel void k_yukawa_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } diff --git a/lib/gpu/lal_yukawa.h b/lib/gpu/lal_yukawa.h index 7d638d760e..51871a9728 100644 --- a/lib/gpu/lal_yukawa.h +++ b/lib/gpu/lal_yukawa.h @@ -72,7 +72,7 @@ class Yukawa : public BaseAtomic { private: bool _allocated; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_yukawa_colloid.cpp b/lib/gpu/lal_yukawa_colloid.cpp index 46d4d64328..a447bb3889 100644 --- a/lib/gpu/lal_yukawa_colloid.cpp +++ b/lib/gpu/lal_yukawa_colloid.cpp @@ -133,10 +133,25 @@ double YukawaColloidT::host_memory_usage() const { template void YukawaColloidT::compute(const int f_ago, const int inum_full, const int nall, double **host_x, int *host_type, int *ilist, - int *numj, int **firstneigh, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - const double cpu_time, bool &success, double *rad) { + int *numj, int **firstneigh, const bool eflag_in, + const bool vflag_in, const bool eatom, const bool vatom, + int &host_start, const double cpu_time, bool &success, + double *rad) { this->acc_timers(); + int eflag, vflag; + if (eatom) eflag=2; + else if (eflag_in) eflag=1; + else eflag=0; + if (vatom) vflag=2; + else if (vflag_in) vflag=1; + else vflag=0; + + #ifdef LAL_NO_BLOCK_REDUCE + if (eflag) eflag=2; + if (vflag) vflag=2; + #endif + + this->set_kernel(eflag,vflag); // ------------------- Resize rad array -------------------------- @@ -177,8 +192,8 @@ void YukawaColloidT::compute(const int f_ago, const int inum_full, this->atom->add_x_data(host_x,host_type); this->add_rad_data(); - this->loop(eflag,vflag); - this->ans->copy_answers(eflag,vflag,eatom,vatom,ilist); + const int red_blocks=this->loop(eflag,vflag); + this->ans->copy_answers(eflag_in,vflag_in,eatom,vatom,ilist,red_blocks); this->device->add_ans_object(this->ans); this->hd_balancer.stop_timer(); } @@ -187,14 +202,28 @@ void YukawaColloidT::compute(const int f_ago, const int inum_full, // Reneighbor on GPU and then compute per-atom densities // --------------------------------------------------------------------------- template -int** YukawaColloidT::compute(const int ago, const int inum_full, const int nall, - double **host_x, int *host_type, double *sublo, +int** YukawaColloidT::compute(const int ago, const int inum_full, + const int nall, double **host_x, int *host_type, double *sublo, double *subhi, tagint *tag, int **nspecial, - tagint **special, const bool eflag, const bool vflag, + tagint **special, const bool eflag_in, const bool vflag_in, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success, double *rad) { this->acc_timers(); + int eflag, vflag; + if (eatom) eflag=2; + else if (eflag_in) eflag=1; + else eflag=0; + if (vatom) vflag=2; + else if (vflag_in) vflag=1; + else vflag=0; + + #ifdef LAL_NO_BLOCK_REDUCE + if (eflag) eflag=2; + if (vflag) vflag=2; + #endif + + this->set_kernel(eflag,vflag); // ------------------- Resize rad array ---------------------------- @@ -240,8 +269,8 @@ int** YukawaColloidT::compute(const int ago, const int inum_full, const int nall *ilist=this->nbor->host_ilist.begin(); *jnum=this->nbor->host_acc.begin(); - this->loop(eflag,vflag); - this->ans->copy_answers(eflag,vflag,eatom,vatom); + const int red_blocks=this->loop(eflag,vflag); + this->ans->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks); this->device->add_ans_object(this->ans); this->hd_balancer.stop_timer(); @@ -252,20 +281,9 @@ int** YukawaColloidT::compute(const int ago, const int inum_full, const int nall // Calculate per-atom energies and forces // --------------------------------------------------------------------------- template -void YukawaColloidT::loop(const bool _eflag, const bool _vflag) { +int YukawaColloidT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -273,8 +291,8 @@ void YukawaColloidT::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &c_rad, &coeff, &sp_lj, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &c_rad, &coeff, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, &_kappa); @@ -286,6 +304,7 @@ void YukawaColloidT::loop(const bool _eflag, const bool _vflag) { &ainum, &nbor_pitch, &this->_threads_per_atom, &_kappa); } this->time_pair.stop(); + return GX; } template class YukawaColloid; diff --git a/lib/gpu/lal_yukawa_colloid.cu b/lib/gpu/lal_yukawa_colloid.cu index 30b458fec7..847ffa6d80 100644 --- a/lib/gpu/lal_yukawa_colloid.cu +++ b/lib/gpu/lal_yukawa_colloid.cu @@ -24,6 +24,10 @@ _texture_2d( pos_tex,int4); _texture( rad_tex,int2); #endif +#if (__CUDACC_VER_MAJOR__ >= 11) +#define rad_tex rad_ +#endif + #else #define pos_tex x_ #define rad_tex rad_ @@ -45,22 +49,25 @@ __kernel void k_yukawa_colloid(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_pair(); + sp_lj[0]=sp_lj_in[0]; sp_lj[1]=sp_lj_in[1]; sp_lj[2]=sp_lj_in[2]; sp_lj[3]=sp_lj_in[3]; - acctyp energy=(acctyp)0; acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { numtyp e=coeff[mtype].x/kappa * screening; energy+=factor_lj*(e-coeff[mtype].y); } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -113,9 +120,9 @@ __kernel void k_yukawa_colloid(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } __kernel void k_yukawa_colloid_fast(const __global numtyp4 *restrict x_, @@ -134,25 +141,28 @@ __kernel void k_yukawa_colloid_fast(const __global numtyp4 *restrict x_, __local numtyp4 coeff[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[4]; + int n_stride; + local_allocate_store_pair(); + if (tid<4) sp_lj[tid]=sp_lj_in[tid]; if (tid0) { + if (EVFLAG && eflag) { numtyp e=coeff[mtype].x/kappa * screening; energy+=factor_lj*(e-coeff[mtype].y); } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -205,8 +215,7 @@ __kernel void k_yukawa_colloid_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } - diff --git a/lib/gpu/lal_yukawa_colloid.h b/lib/gpu/lal_yukawa_colloid.h index 607bc42321..a08248dd3a 100644 --- a/lib/gpu/lal_yukawa_colloid.h +++ b/lib/gpu/lal_yukawa_colloid.h @@ -114,7 +114,7 @@ class YukawaColloid : public BaseAtomic { private: bool _shared_view; bool _allocated; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_yukawa_colloid_ext.cpp b/lib/gpu/lal_yukawa_colloid_ext.cpp index 988d33bdd6..db86f91689 100644 --- a/lib/gpu/lal_yukawa_colloid_ext.cpp +++ b/lib/gpu/lal_yukawa_colloid_ext.cpp @@ -55,7 +55,7 @@ int ykcolloid_gpu_init(const int ntypes, double **cutsq, double **host_a, int init_ok=0; if (world_me==0) init_ok=YKCOLLMF.init(ntypes, cutsq, host_a, host_offset, special_lj, - inum, nall, 300, maxspecial, cell_size, gpu_split, + inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, kappa); YKCOLLMF.device->world_barrier(); @@ -73,7 +73,7 @@ int ykcolloid_gpu_init(const int ntypes, double **cutsq, double **host_a, } if (gpu_rank==i && world_me!=0) init_ok=YKCOLLMF.init(ntypes, cutsq, host_a, host_offset, special_lj, - inum, nall, 300, maxspecial, cell_size, gpu_split, + inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, kappa); YKCOLLMF.device->gpu_barrier(); diff --git a/lib/gpu/lal_yukawa_ext.cpp b/lib/gpu/lal_yukawa_ext.cpp index 995694bdfd..cf2bf89e3d 100644 --- a/lib/gpu/lal_yukawa_ext.cpp +++ b/lib/gpu/lal_yukawa_ext.cpp @@ -55,7 +55,7 @@ int yukawa_gpu_init(const int ntypes, double **cutsq, double kappa, int init_ok=0; if (world_me==0) init_ok=YKMF.init(ntypes, cutsq, kappa, host_a, offset, special_lj, - inum, nall, 300, maxspecial, cell_size, + inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); YKMF.device->world_barrier(); @@ -73,7 +73,7 @@ int yukawa_gpu_init(const int ntypes, double **cutsq, double kappa, } if (gpu_rank==i && world_me!=0) init_ok=YKMF.init(ntypes, cutsq, kappa, host_a, offset, special_lj, - inum, nall, 300, maxspecial, cell_size, + inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); YKMF.device->gpu_barrier(); diff --git a/lib/gpu/lal_zbl.cpp b/lib/gpu/lal_zbl.cpp index 2bf3369174..885f6f10bb 100644 --- a/lib/gpu/lal_zbl.cpp +++ b/lib/gpu/lal_zbl.cpp @@ -118,20 +118,9 @@ double ZBLT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void ZBLT::loop(const bool _eflag, const bool _vflag) { +int ZBLT::loop(const int eflag, const int vflag) { // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); - int eflag, vflag; - if (_eflag) - eflag=1; - else - eflag=0; - - if (_vflag) - vflag=1; - else - vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); @@ -139,8 +128,8 @@ void ZBLT::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); if (shared_types) { - this->k_pair_fast.set_size(GX,BX); - this->k_pair_fast.run(&this->atom->x, &coeff1, &coeff2, &coeff3, + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &coeff1, &coeff2, &coeff3, &_cut_globalsq, &_cut_innersq, &_cut_inner, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, @@ -154,6 +143,7 @@ void ZBLT::loop(const bool _eflag, const bool _vflag) { &ainum, &nbor_pitch, &this->_threads_per_atom); } this->time_pair.stop(); + return GX; } template class ZBL; diff --git a/lib/gpu/lal_zbl.cu b/lib/gpu/lal_zbl.cu index 2539c0ddd7..09e1b4f6bb 100644 --- a/lib/gpu/lal_zbl.cu +++ b/lib/gpu/lal_zbl.cu @@ -95,17 +95,20 @@ __kernel void k_zbl(const __global numtyp4 *restrict x_, int tid, ii, offset; atom_info(t_per_atom,ii,tid,offset); - acctyp energy=(acctyp)0; + int n_stride; + local_allocate_store_pair(); + acctyp4 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp virial[6]; - for (int i=0; i<6; i++) - virial[i]=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } if (ii0) { + if (EVFLAG && eflag) { numtyp e=e_zbl(r, coeff2[mtype].x, coeff2[mtype].y, coeff2[mtype].z, coeff2[mtype].w, coeff1[mtype].z); e += coeff3[mtype].z; @@ -151,7 +154,7 @@ __kernel void k_zbl(const __global numtyp4 *restrict x_, } energy+=e; } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -162,9 +165,9 @@ __kernel void k_zbl(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } __kernel void k_zbl_fast(const __global numtyp4 *restrict x_, @@ -186,25 +189,28 @@ __kernel void k_zbl_fast(const __global numtyp4 *restrict x_, __local numtyp4 coeff1[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp4 coeff2[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp4 coeff3[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; + int n_stride; + local_allocate_store_pair(); + if (tid0) { + if (EVFLAG && eflag) { numtyp e=e_zbl(r, coeff2[mtype].x, coeff2[mtype].y, coeff2[mtype].z, coeff2[mtype].w, coeff1[mtype].z); e += coeff3[mtype].z; @@ -251,7 +257,7 @@ __kernel void k_zbl_fast(const __global numtyp4 *restrict x_, } energy+=e; } - if (vflag>0) { + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; virial[2] += delz*delz*force; @@ -262,8 +268,8 @@ __kernel void k_zbl_fast(const __global numtyp4 *restrict x_, } } // for nbor - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, - ans,engv); } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); } diff --git a/lib/gpu/lal_zbl.h b/lib/gpu/lal_zbl.h index e205d326c6..af4f1b2eac 100644 --- a/lib/gpu/lal_zbl.h +++ b/lib/gpu/lal_zbl.h @@ -76,7 +76,7 @@ class ZBL : public BaseAtomic { private: bool _allocated; - void loop(const bool _eflag, const bool _vflag); + int loop(const int eflag, const int vflag); }; } diff --git a/lib/gpu/lal_zbl_ext.cpp b/lib/gpu/lal_zbl_ext.cpp index f15e814a50..ee7794af2d 100644 --- a/lib/gpu/lal_zbl_ext.cpp +++ b/lib/gpu/lal_zbl_ext.cpp @@ -58,7 +58,7 @@ int zbl_gpu_init(const int ntypes, double **cutsq, double **host_sw1, init_ok=ZBLMF.init(ntypes, cutsq, host_sw1, host_sw2, host_sw3, host_sw4, host_sw5, host_d1a, host_d2a, host_d3a, host_d4a, host_zze, cut_globalsq, cut_innersq, cut_inner, - inum, nall, 300, maxspecial, cell_size, gpu_split, screen); + inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); ZBLMF.device->world_barrier(); if (message) @@ -77,7 +77,7 @@ int zbl_gpu_init(const int ntypes, double **cutsq, double **host_sw1, init_ok=ZBLMF.init(ntypes, cutsq, host_sw1, host_sw2, host_sw3, host_sw4, host_sw5, host_d1a, host_d2a, host_d3a, host_d4a, host_zze, cut_globalsq, cut_innersq, cut_inner, - inum, nall, 300, maxspecial, cell_size, gpu_split, screen); + inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); ZBLMF.device->gpu_barrier(); if (message) diff --git a/src/GPU/Install.sh b/src/GPU/Install.sh index 1fefb01d42..1767623314 100755 --- a/src/GPU/Install.sh +++ b/src/GPU/Install.sh @@ -30,6 +30,16 @@ action () { action fix_gpu.cpp action fix_gpu.h +action fix_nve_gpu.h +action fix_nve_gpu.cpp +action fix_nh_gpu.h +action fix_nh_gpu.cpp +action fix_nvt_gpu.h +action fix_nvt_gpu.cpp +action fix_npt_gpu.h +action fix_npt_gpu.cpp +action fix_nve_asphere_gpu.h fix_nve_asphere.h +action fix_nve_asphere_gpu.cpp fix_nve_asphere.cpp action gpu_extra.h action pair_beck_gpu.cpp action pair_beck_gpu.h @@ -83,6 +93,8 @@ action pair_lj96_cut_gpu.cpp action pair_lj96_cut_gpu.h action pair_lj_charmm_coul_long_gpu.cpp pair_lj_charmm_coul_long.cpp action pair_lj_charmm_coul_long_gpu.h pair_lj_charmm_coul_long.cpp +action pair_lj_charmm_coul_charmm_gpu.cpp pair_lj_charmm_coul_charmm.cpp +action pair_lj_charmm_coul_charmm_gpu.h pair_lj_charmm_coul_charmm.cpp action pair_lj_class2_coul_long_gpu.cpp pair_lj_class2_coul_long.cpp action pair_lj_class2_coul_long_gpu.h pair_lj_class2_coul_long.cpp action pair_lj_class2_gpu.cpp pair_lj_class2.cpp @@ -159,6 +171,7 @@ if (test $1 = 1) then sed -i -e 's|^PKG_SYSINC =[ \t]*|&$(gpu_SYSINC) |' ../Makefile.package sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(gpu_SYSLIB) |' ../Makefile.package sed -i -e 's|^PKG_SYSPATH =[ \t]*|&$(gpu_SYSPATH) |' ../Makefile.package + sed -i -e 's|^PKG_INC =[ \t]*|&-DLMP_GPU |' ../Makefile.package fi if (test -e ../Makefile.package.settings) then diff --git a/src/GPU/fix_gpu.cpp b/src/GPU/fix_gpu.cpp index 8f88dfd61d..efbaa6e1f8 100644 --- a/src/GPU/fix_gpu.cpp +++ b/src/GPU/fix_gpu.cpp @@ -15,6 +15,7 @@ #include #include "atom.h" +#include "comm.h" #include "force.h" #include "pair.h" #include "pair_hybrid.h" @@ -38,14 +39,19 @@ using namespace FixConst; enum{GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH}; extern int lmp_init_device(MPI_Comm world, MPI_Comm replica, - const int first_gpu, const int last_gpu, + const int ngpu, const int first_gpu_id, const int gpu_mode, const double particle_split, const int nthreads, const int t_per_atom, - const double cell_size, char *opencl_flags, + const double cell_size, char *opencl_args, + const int ocl_platform, char *device_type_flags, const int block_pair); extern void lmp_clear_device(); extern double lmp_gpu_forces(double **f, double **tor, double *eatom, - double **vatom, double *virial, double &ecoul); + double **vatom, double *virial, double &ecoul, + int &err_flag); +extern double lmp_gpu_update_bin_size(const double subx, const double suby, + const double subz, const int nlocal, + const double cut); static const char cite_gpu_package[] = "GPU package (short-range, long-range and three-body potentials):\n\n" @@ -105,10 +111,13 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) : if (narg < 4) error->all(FLERR,"Illegal package gpu command"); + // If ngpu is 0, autoset ngpu to the number of devices per node matching + // best device int ngpu = atoi(arg[3]); - if (ngpu <= 0) error->all(FLERR,"Illegal package gpu command"); - int first_gpu = 0; - int last_gpu = ngpu-1; + if (ngpu < 0) error->all(FLERR,"Illegal package gpu command"); + + // Negative value indicate GPU package should find the best device ID + int first_gpu_id = -1; // options @@ -118,9 +127,11 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) : int newtonflag = 0; int threads_per_atom = -1; double binsize = 0.0; - char *opencl_flags = nullptr; + char *opencl_args = nullptr; int block_pair = -1; int pair_only_flag = 0; + int ocl_platform = -1; + char *device_type_flags = nullptr; int iarg = 4; while (iarg < narg) { @@ -149,10 +160,9 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) : error->all(FLERR,"Illegal package GPU command"); iarg += 2; } else if (strcmp(arg[iarg],"gpuID") == 0) { - if (iarg+3 > narg) error->all(FLERR,"Illegal package gpu command"); - first_gpu = utils::inumeric(FLERR,arg[iarg+1],false,lmp); - last_gpu = utils::inumeric(FLERR,arg[iarg+2],false,lmp); - iarg += 3; + if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command"); + first_gpu_id = utils::inumeric(FLERR,arg[iarg+1],false,lmp); + iarg += 2; } else if (strcmp(arg[iarg],"tpa") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command"); threads_per_atom = utils::inumeric(FLERR,arg[iarg+1],false,lmp); @@ -162,9 +172,13 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) : nthreads = utils::inumeric(FLERR,arg[iarg+1],false,lmp); if (nthreads < 1) error->all(FLERR,"Illegal fix GPU command"); iarg += 2; - } else if (strcmp(arg[iarg],"device") == 0) { + } else if (strcmp(arg[iarg],"platform") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command"); - opencl_flags = arg[iarg+1]; + ocl_platform = utils::inumeric(FLERR,arg[iarg+1],false,lmp); + iarg += 2; + } else if (strcmp(arg[iarg],"device_type") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command"); + device_type_flags = arg[iarg+1]; iarg += 2; } else if (strcmp(arg[iarg],"blocksize") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command"); @@ -176,10 +190,14 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) : else if (strcmp(arg[iarg+1],"on") == 0) pair_only_flag = 1; else error->all(FLERR,"Illegal package gpu command"); iarg += 2; + } else if (strcmp(arg[iarg],"ocl_args") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command"); + opencl_args = arg[iarg+1]; + iarg += 2; } else error->all(FLERR,"Illegal package gpu command"); } - #ifndef _OPENMP + #if (LAL_USE_OMP == 0) if (nthreads > 1) error->all(FLERR,"No OpenMP support compiled in"); #endif @@ -207,10 +225,11 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) : // change binsize default (0.0) to -1.0 used by GPU lib if (binsize == 0.0) binsize = -1.0; - int gpu_flag = lmp_init_device(universe->uworld, world, first_gpu, last_gpu, + _binsize = binsize; + int gpu_flag = lmp_init_device(universe->uworld, world, ngpu, first_gpu_id, _gpu_mode, _particle_split, nthreads, - threads_per_atom, binsize, opencl_flags, - block_pair); + threads_per_atom, binsize, opencl_args, + ocl_platform, device_type_flags, block_pair); GPU_EXTRA::check_flag(gpu_flag,error,world); } @@ -296,9 +315,15 @@ void FixGPU::post_force(int /* vflag */) timer->stamp(); double lvirial[6]; for (int i = 0; i < 6; i++) lvirial[i] = 0.0; + int err_flag; double my_eng = lmp_gpu_forces(atom->f, atom->torque, force->pair->eatom, force->pair->vatom, lvirial, - force->pair->eng_coul); + force->pair->eng_coul, err_flag); + if (err_flag) { + if (err_flag==1) + error->one(FLERR, + "Too many neighbors on GPU. Use neigh_modify one to increase limit."); + } force->pair->eng_vdwl += my_eng; force->pair->virial[0] += lvirial[0]; @@ -335,3 +360,12 @@ double FixGPU::memory_usage() return bytes; } +double FixGPU::binsize(const double subx, const double suby, + const double subz, const int nlocal, + const double cut) { + if (_binsize > 0.0) return _binsize; + else if (_gpu_mode == GPU_FORCE || comm->cutghostuser) + return cut * 0.5; + else + return lmp_gpu_update_bin_size(subx, suby, subz, nlocal, cut); +} diff --git a/src/GPU/fix_gpu.h b/src/GPU/fix_gpu.h index ba0b4c83cb..29a0907915 100644 --- a/src/GPU/fix_gpu.h +++ b/src/GPU/fix_gpu.h @@ -37,10 +37,14 @@ class FixGPU : public Fix { void post_force_respa(int, int, int); double memory_usage(); + double binsize(const double subx, const double suby, + const double subz, const int nlocal, const double cut); + private: int _gpu_mode; int _nlevels_respa; double _particle_split; + double _binsize; }; } @@ -78,4 +82,11 @@ E: Cannot use neigh_modify exclude with GPU neighbor builds This is a current limitation of the GPU implementation in LAMMPS. +E: Too many neighbors on GPU. Use neigh_modify one to increase limit. + +The expected maximum number of neighbors is determined in the GPU package +automatically. This error means the actual number of neighbors is exceeding +the expected value. Use neigh_modify one command to increase GPU allocations +(e.g. doubling this value doubles the GPU allocation). + */ diff --git a/src/GPU/fix_nh_gpu.cpp b/src/GPU/fix_nh_gpu.cpp new file mode 100644 index 0000000000..8b57289a50 --- /dev/null +++ b/src/GPU/fix_nh_gpu.cpp @@ -0,0 +1,552 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + 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 author: W. Michael Brown (Intel) +------------------------------------------------------------------------- */ + +#include "fix_nh_gpu.h" + +#include "atom.h" +#include "domain.h" +#include "error.h" +#include "force.h" +#include "gpu_extra.h" +#include "memory.h" +#include "modify.h" +#include "neighbor.h" +#include "update.h" + +#include +#include + +using namespace LAMMPS_NS; +using namespace FixConst; + +#define TILTMAX 1.5 + +enum{NOBIAS,BIAS}; +enum{ISO,ANISO,TRICLINIC}; + +typedef struct { double x,y,z; } dbl3_t; + +/* ---------------------------------------------------------------------- + NVT,NPH,NPT integrators for improved Nose-Hoover equations of motion + ---------------------------------------------------------------------- */ + +FixNHGPU::FixNHGPU(LAMMPS *lmp, int narg, char **arg) : + FixNH(lmp, narg, arg) +{ + _dtfm = 0; + _nlocal3 = 0; + _nlocal_max = 0; +} + +/* ---------------------------------------------------------------------- */ + +FixNHGPU::~FixNHGPU() +{ +} + +/* ---------------------------------------------------------------------- */ + +void FixNHGPU::setup(int vflag) +{ + FixNH::setup(vflag); + if (strstr(update->integrate_style,"respa")) + _respa_on = 1; + else + _respa_on = 0; + reset_dt(); +} + +/* ---------------------------------------------------------------------- + change box size + remap all atoms or dilate group atoms depending on allremap flag + if rigid bodies exist, scale rigid body centers-of-mass +------------------------------------------------------------------------- */ + +void FixNHGPU::remap() +{ + if (_respa_on) { FixNH::remap(); return; } + + double oldlo,oldhi; + double expfac; + + dbl3_t * _noalias const x = (dbl3_t *) atom->x[0]; + int *mask = atom->mask; + int nlocal = atom->nlocal; + double *h = domain->h; + + // omega is not used, except for book-keeping + + for (int i = 0; i < 6; i++) omega[i] += dto*omega_dot[i]; + + // convert pertinent atoms and rigid bodies to lamda coords + const double hi0 = domain->h_inv[0]; + const double hi1 = domain->h_inv[1]; + const double hi2 = domain->h_inv[2]; + const double hi3 = domain->h_inv[3]; + const double hi4 = domain->h_inv[4]; + const double hi5 = domain->h_inv[5]; + const double b0 = domain->boxlo[0]; + const double b1 = domain->boxlo[1]; + const double b2 = domain->boxlo[2]; + + if (allremap) { + #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1) + #pragma omp parallel for simd schedule(static) + #elif (LAL_USE_OMP_SIMD == 1) + #pragma omp simd + #endif + for (int i = 0; i < nlocal; i++) { + const double d0 = x[i].x - b0; + const double d1 = x[i].y - b1; + const double d2 = x[i].z - b2; + x[i].x = hi0*d0 + hi5*d1 + hi4*d2; + x[i].y = hi1*d1 + hi3*d2; + x[i].z = hi2*d2; + } + } else { + #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1) + #pragma omp parallel for simd schedule(static) + #elif (LAL_USE_OMP_SIMD == 1) + #pragma omp simd + #endif + for (int i = 0; i < nlocal; i++) { + if (mask[i] & dilate_group_bit) { + const double d0 = x[i].x - b0; + const double d1 = x[i].y - b1; + const double d2 = x[i].z - b2; + x[i].x = hi0*d0 + hi5*d1 + hi4*d2; + x[i].y = hi1*d1 + hi3*d2; + x[i].z = hi2*d2; + } + } + } + + if (nrigid) + for (int i = 0; i < nrigid; i++) + modify->fix[rfix[i]]->deform(0); + + // reset global and local box to new size/shape + + // this operation corresponds to applying the + // translate and scale operations + // corresponding to the solution of the following ODE: + // + // h_dot = omega_dot * h + // + // where h_dot, omega_dot and h are all upper-triangular + // 3x3 tensors. In Voigt notation, the elements of the + // RHS product tensor are: + // h_dot = [0*0, 1*1, 2*2, 1*3+3*2, 0*4+5*3+4*2, 0*5+5*1] + // + // Ordering of operations preserves time symmetry. + + double dto2 = dto/2.0; + double dto4 = dto/4.0; + double dto8 = dto/8.0; + + // off-diagonal components, first half + + if (pstyle == TRICLINIC) { + + if (p_flag[4]) { + expfac = exp(dto8*omega_dot[0]); + h[4] *= expfac; + h[4] += dto4*(omega_dot[5]*h[3]+omega_dot[4]*h[2]); + h[4] *= expfac; + } + + if (p_flag[3]) { + expfac = exp(dto4*omega_dot[1]); + h[3] *= expfac; + h[3] += dto2*(omega_dot[3]*h[2]); + h[3] *= expfac; + } + + if (p_flag[5]) { + expfac = exp(dto4*omega_dot[0]); + h[5] *= expfac; + h[5] += dto2*(omega_dot[5]*h[1]); + h[5] *= expfac; + } + + if (p_flag[4]) { + expfac = exp(dto8*omega_dot[0]); + h[4] *= expfac; + h[4] += dto4*(omega_dot[5]*h[3]+omega_dot[4]*h[2]); + h[4] *= expfac; + } + } + + // scale diagonal components + // scale tilt factors with cell, if set + + if (p_flag[0]) { + oldlo = domain->boxlo[0]; + oldhi = domain->boxhi[0]; + expfac = exp(dto*omega_dot[0]); + domain->boxlo[0] = (oldlo-fixedpoint[0])*expfac + fixedpoint[0]; + domain->boxhi[0] = (oldhi-fixedpoint[0])*expfac + fixedpoint[0]; + } + + if (p_flag[1]) { + oldlo = domain->boxlo[1]; + oldhi = domain->boxhi[1]; + expfac = exp(dto*omega_dot[1]); + domain->boxlo[1] = (oldlo-fixedpoint[1])*expfac + fixedpoint[1]; + domain->boxhi[1] = (oldhi-fixedpoint[1])*expfac + fixedpoint[1]; + if (scalexy) h[5] *= expfac; + } + + if (p_flag[2]) { + oldlo = domain->boxlo[2]; + oldhi = domain->boxhi[2]; + expfac = exp(dto*omega_dot[2]); + domain->boxlo[2] = (oldlo-fixedpoint[2])*expfac + fixedpoint[2]; + domain->boxhi[2] = (oldhi-fixedpoint[2])*expfac + fixedpoint[2]; + if (scalexz) h[4] *= expfac; + if (scaleyz) h[3] *= expfac; + } + + // off-diagonal components, second half + + if (pstyle == TRICLINIC) { + + if (p_flag[4]) { + expfac = exp(dto8*omega_dot[0]); + h[4] *= expfac; + h[4] += dto4*(omega_dot[5]*h[3]+omega_dot[4]*h[2]); + h[4] *= expfac; + } + + if (p_flag[3]) { + expfac = exp(dto4*omega_dot[1]); + h[3] *= expfac; + h[3] += dto2*(omega_dot[3]*h[2]); + h[3] *= expfac; + } + + if (p_flag[5]) { + expfac = exp(dto4*omega_dot[0]); + h[5] *= expfac; + h[5] += dto2*(omega_dot[5]*h[1]); + h[5] *= expfac; + } + + if (p_flag[4]) { + expfac = exp(dto8*omega_dot[0]); + h[4] *= expfac; + h[4] += dto4*(omega_dot[5]*h[3]+omega_dot[4]*h[2]); + h[4] *= expfac; + } + + } + + domain->yz = h[3]; + domain->xz = h[4]; + domain->xy = h[5]; + + // tilt factor to cell length ratio can not exceed TILTMAX in one step + + if (domain->yz < -TILTMAX*domain->yprd || + domain->yz > TILTMAX*domain->yprd || + domain->xz < -TILTMAX*domain->xprd || + domain->xz > TILTMAX*domain->xprd || + domain->xy < -TILTMAX*domain->xprd || + domain->xy > TILTMAX*domain->xprd) + error->all(FLERR,"Fix npt/nph has tilted box too far in one step - " + "periodic cell is too far from equilibrium state"); + + domain->set_global_box(); + domain->set_local_box(); + + // convert pertinent atoms and rigid bodies back to box coords + const double h0 = domain->h[0]; + const double h1 = domain->h[1]; + const double h2 = domain->h[2]; + const double h3 = domain->h[3]; + const double h4 = domain->h[4]; + const double h5 = domain->h[5]; + const double nb0 = domain->boxlo[0]; + const double nb1 = domain->boxlo[1]; + const double nb2 = domain->boxlo[2]; + + if (allremap) { + #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1) + #pragma omp parallel for simd schedule(static) + #elif (LAL_USE_OMP_SIMD == 1) + #pragma omp simd + #endif + for (int i = 0; i < nlocal; i++) { + x[i].x = h0*x[i].x + h5*x[i].y + h4*x[i].z + nb0; + x[i].y = h1*x[i].y + h3*x[i].z + nb1; + x[i].z = h2*x[i].z + nb2; + } + } else { + #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1) + #pragma omp parallel for simd schedule(static) + #elif (LAL_USE_OMP_SIMD == 1) + #pragma omp simd + #endif + for (int i = 0; i < nlocal; i++) { + if (mask[i] & dilate_group_bit) { + x[i].x = h0*x[i].x + h5*x[i].y + h4*x[i].z + nb0; + x[i].y = h1*x[i].y + h3*x[i].z + nb1; + x[i].z = h2*x[i].z + nb2; + } + } + } + + if (nrigid) + for (int i = 0; i < nrigid; i++) + modify->fix[rfix[i]]->deform(1); +} + +/* ---------------------------------------------------------------------- + 2nd half of Verlet update +------------------------------------------------------------------------- */ + +void FixNHGPU::final_integrate() { + if (neighbor->ago == 0 && _respa_on == 0) reset_dt(); + FixNH::final_integrate(); +} + +/* ---------------------------------------------------------------------- */ + +void FixNHGPU::reset_dt() +{ + if (_respa_on) { FixNH::reset_dt(); return; } + dtv = update->dt; + dtf = 0.5 * update->dt * force->ftm2v; + dthalf = 0.5 * update->dt; + dt4 = 0.25 * update->dt; + dt8 = 0.125 * update->dt; + dto = dthalf; + + if (pstat_flag) + pdrag_factor = 1.0 - (update->dt * p_freq_max * drag / nc_pchain); + + if (tstat_flag) + tdrag_factor = 1.0 - (update->dt * t_freq * drag / nc_tchain); + + const int * const mask = atom->mask; + const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst : + atom->nlocal; + + if (nlocal > _nlocal_max) { + if (_nlocal_max) memory->destroy(_dtfm); + _nlocal_max = static_cast(1.20 * nlocal); + memory->create(_dtfm, _nlocal_max * 3, "fix_nh_gpu:dtfm"); + } + + _nlocal3 = nlocal * 3; + + if (igroup == 0) { + if (atom->rmass) { + const double * const rmass = atom->rmass; + int n = 0; + for (int i = 0; i < nlocal; i++) { + const double dtfir = dtf / rmass[i]; + _dtfm[n++] = dtfir; + _dtfm[n++] = dtfir; + _dtfm[n++] = dtfir; + } + } else { + const double * const mass = atom->mass; + const int * const type = atom->type; + int n = 0; + for (int i = 0; i < nlocal; i++) { + const double dtfim = dtf / mass[type[i]]; + _dtfm[n++] = dtfim; + _dtfm[n++] = dtfim; + _dtfm[n++] = dtfim; + } + } + } else { + if (atom->rmass) { + const double * const rmass = atom->rmass; + int n = 0; + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + const double dtfir = dtf / rmass[i]; + _dtfm[n++] = dtfir; + _dtfm[n++] = dtfir; + _dtfm[n++] = dtfir; + } else { + _dtfm[n++] = 0.0; + _dtfm[n++] = 0.0; + _dtfm[n++] = 0.0; + } + } else { + const double * const mass = atom->mass; + const int * const type = atom->type; + int n = 0; + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + const double dtfim = dtf / mass[type[i]]; + _dtfm[n++] = dtfim; + _dtfm[n++] = dtfim; + _dtfm[n++] = dtfim; + } else { + _dtfm[n++] = 0.0; + _dtfm[n++] = 0.0; + _dtfm[n++] = 0.0; + } + } + } +} + +/* ---------------------------------------------------------------------- + perform half-step barostat scaling of velocities +-----------------------------------------------------------------------*/ + +void FixNHGPU::nh_v_press() +{ + if (pstyle == TRICLINIC || which == BIAS || _respa_on) { + FixNH::nh_v_press(); + return; + } + + dbl3_t * _noalias const v = (dbl3_t *)atom->v[0]; + int *mask = atom->mask; + int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + + double f0 = exp(-dt4*(omega_dot[0]+mtk_term2)); + double f1 = exp(-dt4*(omega_dot[1]+mtk_term2)); + double f2 = exp(-dt4*(omega_dot[2]+mtk_term2)); + f0 *= f0; + f1 *= f1; + f2 *= f2; + + if (igroup == 0) { + #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1) + #pragma omp parallel for simd schedule(static) + #elif (LAL_USE_OMP_SIMD == 1) + #pragma omp simd + #endif + for (int i = 0; i < nlocal; i++) { + v[i].x *= f0; + v[i].y *= f1; + v[i].z *= f2; + } + } else { + #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1) + #pragma omp parallel for simd schedule(static) + #elif (LAL_USE_OMP_SIMD == 1) + #pragma omp simd + #endif + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + v[i].x *= f0; + v[i].y *= f1; + v[i].z *= f2; + } + } + } +} + +/* ---------------------------------------------------------------------- + perform half-step update of velocities +-----------------------------------------------------------------------*/ + +void FixNHGPU::nve_v() +{ + if (_respa_on) { FixNH::nve_v(); return; } + + double * _noalias const v = atom->v[0]; + const double * _noalias const f = atom->f[0]; + #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1) + #pragma omp parallel for simd schedule(static) + #elif (LAL_USE_OMP_SIMD == 1) + #pragma omp simd + #endif + for (int i = 0; i < _nlocal3; i++) + v[i] += _dtfm[i] * f[i]; +} + +/* ---------------------------------------------------------------------- + perform full-step update of positions +-----------------------------------------------------------------------*/ + +void FixNHGPU::nve_x() +{ + if (_respa_on) { FixNH::nve_x(); return; } + + double * _noalias const x = atom->x[0]; + double * _noalias const v = atom->v[0]; + + // x update by full step only for atoms in group + + if (igroup == 0) { + #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1) + #pragma omp parallel for simd schedule(static) + #elif (LAL_USE_OMP_SIMD == 1) + #pragma omp simd + #endif + for (int i = 0; i < _nlocal3; i++) + x[i] += dtv * v[i]; + } else { + #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1) + #pragma omp parallel for simd schedule(static) + #elif (LAL_USE_OMP_SIMD == 1) + #pragma omp simd + #endif + for (int i = 0; i < _nlocal3; i++) { + if (_dtfm[i] != 0.0) + x[i] += dtv * v[i]; + } + } +} + +/* ---------------------------------------------------------------------- + perform half-step thermostat scaling of velocities +-----------------------------------------------------------------------*/ + +void FixNHGPU::nh_v_temp() +{ + if (which == BIAS || _respa_on) { + FixNH::nh_v_temp(); + return; + } + + double * _noalias const v = atom->v[0]; + + if (igroup == 0) { + #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1) + #pragma omp parallel for simd schedule(static) + #elif (LAL_USE_OMP_SIMD == 1) + #pragma omp simd + #endif + for (int i = 0; i < _nlocal3; i++) + v[i] *= factor_eta; + } else { + #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1) + #pragma omp parallel for simd schedule(static) + #elif (LAL_USE_OMP_SIMD == 1) + #pragma omp simd + #endif + for (int i = 0; i < _nlocal3; i++) { + if (_dtfm[i] != 0.0) + v[i] *= factor_eta; + } + } +} + +double FixNHGPU::memory_usage() +{ + return FixNH::memory_usage() + _nlocal_max * 3 * sizeof(double); +} diff --git a/src/GPU/fix_nh_gpu.h b/src/GPU/fix_nh_gpu.h new file mode 100644 index 0000000000..edd210e813 --- /dev/null +++ b/src/GPU/fix_nh_gpu.h @@ -0,0 +1,164 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + 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 author: W. Michael Brown (Intel) +------------------------------------------------------------------------- */ + +#ifndef LMP_FIX_NH_GPU_H +#define LMP_FIX_NH_GPU_H + +#include "fix_nh.h" + +namespace LAMMPS_NS { + +class FixNHGPU : public FixNH { + public: + FixNHGPU(class LAMMPS *, int, char **); + virtual ~FixNHGPU(); + virtual void setup(int vflag); + void reset_dt(); + virtual void final_integrate(); + virtual double memory_usage(); + + protected: + double *_dtfm; + int _nlocal3, _nlocal_max, _respa_on; + + virtual void remap(); + virtual void nve_x(); + virtual void nve_v(); + virtual void nh_v_press(); + virtual void nh_v_temp(); +}; + +} + +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Target temperature for fix nvt/npt/nph cannot be 0.0 + +Self-explanatory. + +E: Invalid fix nvt/npt/nph command for a 2d simulation + +Cannot control z dimension in a 2d model. + +E: Fix nvt/npt/nph dilate group ID does not exist + +Self-explanatory. + +E: Invalid fix nvt/npt/nph command pressure settings + +If multiple dimensions are coupled, those dimensions must be +specified. + +E: Cannot use fix nvt/npt/nph on a non-periodic dimension + +When specifying a diagonal pressure component, the dimension must be +periodic. + +E: Cannot use fix nvt/npt/nph on a 2nd non-periodic dimension + +When specifying an off-diagonal pressure component, the 2nd of the two +dimensions must be periodic. E.g. if the xy component is specified, +then the y dimension must be periodic. + +E: Cannot use fix nvt/npt/nph with yz scaling when z is non-periodic dimension + +The 2nd dimension in the barostatted tilt factor must be periodic. + +E: Cannot use fix nvt/npt/nph with xz scaling when z is non-periodic dimension + +The 2nd dimension in the barostatted tilt factor must be periodic. + +E: Cannot use fix nvt/npt/nph with xy scaling when y is non-periodic dimension + +The 2nd dimension in the barostatted tilt factor must be periodic. + +E: Cannot use fix nvt/npt/nph with both yz dynamics and yz scaling + +Self-explanatory. + +E: Cannot use fix nvt/npt/nph with both xz dynamics and xz scaling + +Self-explanatory. + +E: Cannot use fix nvt/npt/nph with both xy dynamics and xy scaling + +Self-explanatory. + +E: Can not specify Pxy/Pxz/Pyz in fix nvt/npt/nph with non-triclinic box + +Only triclinic boxes can be used with off-diagonal pressure components. +See the region prism command for details. + +E: Invalid fix nvt/npt/nph pressure settings + +Settings for coupled dimensions must be the same. + +E: Fix nvt/npt/nph damping parameters must be > 0.0 + +Self-explanatory. + +E: Cannot use fix npt and fix deform on same component of stress tensor + +This would be changing the same box dimension twice. + +E: Temperature ID for fix nvt/npt does not exist + +Self-explanatory. + +E: Pressure ID for fix npt/nph does not exist + +Self-explanatory. + +E: Fix npt/nph has tilted box too far in one step - periodic cell is too far from equilibrium state + +Self-explanatory. The change in the box tilt is too extreme +on a short timescale. + +E: Could not find fix_modify temperature ID + +The compute ID for computing temperature does not exist. + +E: Fix_modify temperature ID does not compute temperature + +The compute ID assigned to the fix must compute temperature. + +W: Temperature for fix modify is not for group all + +The temperature compute is being used with a pressure calculation +which does operate on group all, so this may be inconsistent. + +E: Pressure ID for fix modify does not exist + +Self-explanatory. + +E: Could not find fix_modify pressure ID + +The compute ID for computing pressure does not exist. + +E: Fix_modify pressure ID does not compute pressure + +The compute ID assigned to the fix must compute pressure. + +*/ diff --git a/src/GPU/fix_npt_gpu.cpp b/src/GPU/fix_npt_gpu.cpp new file mode 100644 index 0000000000..2ba0be29e0 --- /dev/null +++ b/src/GPU/fix_npt_gpu.cpp @@ -0,0 +1,68 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + 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 +#include "fix_npt_gpu.h" +#include "modify.h" +#include "error.h" + +using namespace LAMMPS_NS; +using namespace FixConst; + +/* ---------------------------------------------------------------------- */ + +FixNPTGPU::FixNPTGPU(LAMMPS *lmp, int narg, char **arg) : + FixNHGPU(lmp, narg, arg) +{ + if (!tstat_flag) + error->all(FLERR,"Temperature control must be used with fix npt/omp"); + if (!pstat_flag) + error->all(FLERR,"Pressure control must be used with fix npt/omp"); + + // create a new compute temp style + // id = fix-ID + temp + // compute group = all since pressure is always global (group all) + // and thus its KE/temperature contribution should use group all + + int n = strlen(id) + 6; + id_temp = new char[n]; + strcpy(id_temp,id); + strcat(id_temp,"_temp"); + + char **newarg = new char*[3]; + newarg[0] = id_temp; + newarg[1] = (char *) "all"; + newarg[2] = (char *) "temp"; + + modify->add_compute(3,newarg); + delete [] newarg; + tcomputeflag = 1; + + // create a new compute pressure style + // id = fix-ID + press, compute group = all + // pass id_temp as 4th arg to pressure constructor + + n = strlen(id) + 7; + id_press = new char[n]; + strcpy(id_press,id); + strcat(id_press,"_press"); + + newarg = new char*[4]; + newarg[0] = id_press; + newarg[1] = (char *) "all"; + newarg[2] = (char *) "pressure"; + newarg[3] = id_temp; + modify->add_compute(4,newarg); + delete [] newarg; + pcomputeflag = 1; +} diff --git a/src/GPU/fix_npt_gpu.h b/src/GPU/fix_npt_gpu.h new file mode 100644 index 0000000000..2684935fe5 --- /dev/null +++ b/src/GPU/fix_npt_gpu.h @@ -0,0 +1,52 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + 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 author: W. Michael Brown (Intel) +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(npt/gpu,FixNPTGPU) + +#else + +#ifndef LMP_FIX_NPT_GPU_H +#define LMP_FIX_NPT_GPU_H + +#include "fix_nh_gpu.h" + +namespace LAMMPS_NS { + +class FixNPTGPU : public FixNHGPU { + public: + FixNPTGPU(class LAMMPS *, int, char **); + ~FixNPTGPU() {} +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Temperature control must be used with fix npt + +Self-explanatory. + +E: Pressure control must be used with fix npt + +Self-explanatory. + +*/ diff --git a/src/GPU/fix_nve_asphere_gpu.cpp b/src/GPU/fix_nve_asphere_gpu.cpp new file mode 100644 index 0000000000..bf6cfda67d --- /dev/null +++ b/src/GPU/fix_nve_asphere_gpu.cpp @@ -0,0 +1,440 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + 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 author: W. Michael Brown (Intel) +------------------------------------------------------------------------- */ + +#include "fix_nve_asphere_gpu.h" + +#include "atom.h" +#include "atom_vec_ellipsoid.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "gpu_extra.h" +#include "memory.h" +#include "neighbor.h" +#include "update.h" +#include +#if (LAL_USE_OMP == 1) +#include +#endif + +using namespace LAMMPS_NS; +using namespace FixConst; + +#define INERTIA 0.2 // moment of inertia prefactor for ellipsoid + +#define ME_qnormalize(q) \ +{ \ + double norm = 1.0 / \ + sqrt(q##_w*q##_w + q##_i*q##_i + q##_j*q##_j + q##_k*q##_k); \ + q##_w *= norm; \ + q##_i *= norm; \ + q##_j *= norm; \ + q##_k *= norm; \ +} + +#define ME_mq_to_omega(m, quat, moments_0, moments_1, moments_2, w) \ +{ \ + double wbody_0, wbody_1, wbody_2; \ + double rot_0, rot_1, rot_2, rot_3, rot_4, rot_5, rot_6, rot_7, rot_8; \ + \ + double w2 = quat##_w * quat##_w; \ + double i2 = quat##_i * quat##_i; \ + double j2 = quat##_j * quat##_j; \ + double k2 = quat##_k * quat##_k; \ + double twoij = 2.0 * quat##_i * quat##_j; \ + double twoik = 2.0 * quat##_i * quat##_k; \ + double twojk = 2.0 * quat##_j * quat##_k; \ + double twoiw = 2.0 * quat##_i * quat##_w; \ + double twojw = 2.0 * quat##_j * quat##_w; \ + double twokw = 2.0 * quat##_k * quat##_w; \ + \ + rot##_0 = w2 + i2 - j2 - k2; \ + rot##_1 = twoij - twokw; \ + rot##_2 = twojw + twoik; \ + \ + rot##_3 = twoij + twokw; \ + rot##_4 = w2 - i2 + j2 - k2; \ + rot##_5 = twojk - twoiw; \ + \ + rot##_6 = twoik - twojw; \ + rot##_7 = twojk + twoiw; \ + rot##_8 = w2 - i2 - j2 + k2; \ + \ + wbody_0 = rot##_0*m##_0 + rot##_3*m##_1 + rot##_6*m##_2; \ + wbody_1 = rot##_1*m##_0 + rot##_4*m##_1 + rot##_7*m##_2; \ + wbody_2 = rot##_2*m##_0 + rot##_5*m##_1 + rot##_8*m##_2; \ + \ + wbody_0 *= moments_0; \ + wbody_1 *= moments_1; \ + wbody_2 *= moments_2; \ + \ + w##_0 = rot##_0*wbody_0 + rot##_1*wbody_1 + rot##_2*wbody_2; \ + w##_1 = rot##_3*wbody_0 + rot##_4*wbody_1 + rot##_5*wbody_2; \ + w##_2 = rot##_6*wbody_0 + rot##_7*wbody_1 + rot##_8*wbody_2; \ +} + +#define ME_omega_richardson(dtf,dtq,angmomin,quatin,torque,i0,i1,i2) \ +{ \ + angmomin[0] += dtf * torque[0]; \ + double angmom_0 = angmomin[0]; \ + angmomin[1] += dtf * torque[1]; \ + double angmom_1 = angmomin[1]; \ + angmomin[2] += dtf * torque[2]; \ + double angmom_2 = angmomin[2]; \ + \ + double quat_w = quatin[0]; \ + double quat_i = quatin[1]; \ + double quat_j = quatin[2]; \ + double quat_k = quatin[3]; \ + \ + double omega_0, omega_1, omega_2; \ + ME_mq_to_omega(angmom,quat,i0,i1,i2,omega); \ + \ + double wq_0, wq_1, wq_2, wq_3; \ + wq_0 = -omega_0*quat_i - omega_1*quat_j - omega_2*quat_k; \ + wq_1 = quat_w*omega_0 + omega_1*quat_k - omega_2*quat_j; \ + wq_2 = quat_w*omega_1 + omega_2*quat_i - omega_0*quat_k; \ + wq_3 = quat_w*omega_2 + omega_0*quat_j - omega_1*quat_i; \ + \ + double qfull_w, qfull_i, qfull_j, qfull_k; \ + qfull_w = quat_w + dtq * wq_0; \ + qfull_i = quat_i + dtq * wq_1; \ + qfull_j = quat_j + dtq * wq_2; \ + qfull_k = quat_k + dtq * wq_3; \ + ME_qnormalize(qfull); \ + \ + double qhalf_w, qhalf_i, qhalf_j, qhalf_k; \ + qhalf_w = quat_w + 0.5*dtq * wq_0; \ + qhalf_i = quat_i + 0.5*dtq * wq_1; \ + qhalf_j = quat_j + 0.5*dtq * wq_2; \ + qhalf_k = quat_k + 0.5*dtq * wq_3; \ + ME_qnormalize(qhalf); \ + \ + ME_mq_to_omega(angmom,qhalf,i0,i1,i2,omega); \ + wq_0 = -omega_0*qhalf_i - omega_1*qhalf_j - omega_2*qhalf_k; \ + wq_1 = qhalf_w*omega_0 + omega_1*qhalf_k - omega_2*qhalf_j; \ + wq_2 = qhalf_w*omega_1 + omega_2*qhalf_i - omega_0*qhalf_k; \ + wq_3 = qhalf_w*omega_2 + omega_0*qhalf_j - omega_1*qhalf_i; \ + \ + qhalf_w += 0.5*dtq * wq_0; \ + qhalf_i += 0.5*dtq * wq_1; \ + qhalf_j += 0.5*dtq * wq_2; \ + qhalf_k += 0.5*dtq * wq_3; \ + ME_qnormalize(qhalf); \ + \ + quat_w = 2.0*qhalf_w - qfull_w; \ + quat_i = 2.0*qhalf_i - qfull_i; \ + quat_j = 2.0*qhalf_j - qfull_j; \ + quat_k = 2.0*qhalf_k - qfull_k; \ + ME_qnormalize(quat); \ + \ + quatin[0] = quat_w; \ + quatin[1] = quat_i; \ + quatin[2] = quat_j; \ + quatin[3] = quat_k; \ +} + +/* ---------------------------------------------------------------------- */ + +FixNVEAsphereGPU::FixNVEAsphereGPU(LAMMPS *lmp, int narg, char **arg) : + FixNVE(lmp, narg, arg) +{ + _dtfm = 0; + _nlocal_max = 0; + _inertia0 = 0; + _inertia1 = 0; + _inertia2 = 0; +} + +/* ---------------------------------------------------------------------- */ + +void FixNVEAsphereGPU::init() +{ + avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid"); + if (!avec) + error->all(FLERR,"Compute nve/asphere requires atom style ellipsoid"); + + // check that all particles are finite-size ellipsoids + // no point particles allowed, spherical is OK + + int *ellipsoid = atom->ellipsoid; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) + if (ellipsoid[i] < 0) + error->one(FLERR,"Fix nve/asphere requires extended particles"); + + FixNVE::init(); +} + +/* ---------------------------------------------------------------------- */ + +void FixNVEAsphereGPU::setup(int vflag) +{ + FixNVE::setup(vflag); + reset_dt(); +} + +/* ---------------------------------------------------------------------- */ + +void FixNVEAsphereGPU::initial_integrate(int /*vflag*/) +{ + AtomVecEllipsoid::Bonus *bonus = avec->bonus; + int *ellipsoid = atom->ellipsoid; + double * _noalias const x = atom->x[0]; + double * _noalias const v = atom->v[0]; + const double * _noalias const f = atom->f[0]; + int *mask = atom->mask; + + double **angmom = atom->angmom; + double **torque = atom->torque; + int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + + // set timestep here since dt may have changed or come via rRESPA + + dtq = 0.5 * dtv; + + #if (LAL_USE_OMP == 1) + #pragma omp parallel + #endif + { + #if (LAL_USE_OMP == 1) + const int nthreads = comm->nthreads; + const int tid = omp_get_thread_num(); + const int idelta = nlocal / nthreads + 1; + const int ifrom = tid * idelta; + const int ito = MIN(ifrom + idelta, nlocal); + const int ifrom3 = ifrom * 3; + const int ito3 = ito * 3; + #else + const int tid = 0; + const int ifrom = 0; + const int ifrom3 = 0; + const int ito = nlocal; + const int ito3 = nlocal * 3; + #endif + + #if (LAL_USE_OMP_SIMD == 1) + #pragma omp simd + #endif + for (int i = ifrom3; i < ito3; i++) { + v[i] += _dtfm[i] * f[i]; + x[i] += dtv * v[i]; + } + + // update angular momentum by 1/2 step + if (igroup == 0) { + #if (LAL_USE_OMP_SIMD == 1) + // Workaround for compiler bug + #ifdef __INTEL_COMPILER + #pragma simd + #else + #pragma omp simd + #endif + #endif + for (int i = ifrom; i < ito; i++) { + double *quat = bonus[ellipsoid[i]].quat; + ME_omega_richardson(dtf, dtq, angmom[i], quat, torque[i], _inertia0[i], + _inertia1[i], _inertia2[i]); + } + } else { + #if (LAL_USE_OMP_SIMD == 1) + // Workaround for compiler bug + #ifdef __INTEL_COMPILER + #pragma simd + #else + #pragma omp simd + #endif + #endif + for (int i = ifrom; i < ito; i++) { + if (mask[i] & groupbit) { + double *quat = bonus[ellipsoid[i]].quat; + ME_omega_richardson(dtf, dtq, angmom[i], quat, torque[i], + _inertia0[i], _inertia1[i], _inertia2[i]); + } + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +void FixNVEAsphereGPU::final_integrate() +{ + double * _noalias const v = atom->v[0]; + const double * _noalias const f = atom->f[0]; + double * _noalias const angmom = atom->angmom[0]; + const double * _noalias const torque = atom->torque[0]; + + const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst : + atom->nlocal; + + if (neighbor->ago == 0) { + if (nlocal > _nlocal_max) { + if (_nlocal_max) { + memory->destroy(_dtfm); + memory->destroy(_inertia0); + memory->destroy(_inertia1); + memory->destroy(_inertia2); + } + _nlocal_max = static_cast(1.20 * nlocal); + memory->create(_dtfm, _nlocal_max * 3, "fix_nve_gpu:dtfm"); + memory->create(_inertia0, _nlocal_max * 3, "fix_nve_gpu:inertia0"); + memory->create(_inertia1, _nlocal_max * 3, "fix_nve_gpu:inertia1"); + memory->create(_inertia2, _nlocal_max * 3, "fix_nve_gpu:inertia2"); + } + } + + #if (LAL_USE_OMP == 1) + #pragma omp parallel + #endif + { + #if (LAL_USE_OMP == 1) + const int nthreads = comm->nthreads; + const int tid = omp_get_thread_num(); + const int idelta = nlocal / nthreads + 1; + const int ifrom = tid * idelta; + const int ito = MIN(ifrom + idelta, nlocal); + const int ifrom3 = ifrom * 3; + const int ito3 = ito * 3; + #else + const int tid = 0; + const int ifrom = 0; + const int ifrom3 = 0; + const int ito = nlocal; + const int ito3 = nlocal * 3; + #endif + + double dtfo; + if (neighbor->ago == 0) dtfo = reset_dt_omp(ifrom, ito, tid); + else dtfo = dtf; + + #if (LAL_USE_OMP_SIMD == 1) + #pragma omp simd + #endif + for (int i = ifrom3; i < ito3; i++) { + v[i] += _dtfm[i] * f[i]; + angmom[i] += dtfo * torque[i]; + } + } +} + +void FixNVEAsphereGPU::reset_dt() { + const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst : + atom->nlocal; + + if (nlocal > _nlocal_max) { + if (_nlocal_max) { + memory->destroy(_dtfm); + memory->destroy(_inertia0); + memory->destroy(_inertia1); + memory->destroy(_inertia2); + } + _nlocal_max = static_cast(1.20 * nlocal); + memory->create(_dtfm, _nlocal_max * 3, "fix_nve_gpu:dtfm"); + memory->create(_inertia0, _nlocal_max * 3, "fix_nve_gpu:inertia0"); + memory->create(_inertia1, _nlocal_max * 3, "fix_nve_gpu:inertia1"); + memory->create(_inertia2, _nlocal_max * 3, "fix_nve_gpu:inertia2"); + } + + #if (LAL_USE_OMP == 1) + #pragma omp parallel + #endif + { + #if (LAL_USE_OMP == 1) + const int nthreads = comm->nthreads; + const int tid = omp_get_thread_num(); + const int idelta = nlocal / nthreads + 1; + const int ifrom = tid * idelta; + const int ito = MIN(ifrom + idelta, nlocal); + #else + const int tid = 0; + const int ifrom = 0; + const int ito = nlocal; + #endif + reset_dt_omp(ifrom, ito, tid); + } +} + +double FixNVEAsphereGPU::reset_dt_omp(const int ifrom, const int ito, + const int tid) { + AtomVecEllipsoid::Bonus *bonus = avec->bonus; + int *ellipsoid = atom->ellipsoid; + const int * const mask = atom->mask; + + const double dtfo = 0.5 * update->dt * force->ftm2v; + if (tid == 0) { + dtv = update->dt; + dtf = dtfo; + } + + if (igroup == 0) { + const double * const rmass = atom->rmass; + int n = ifrom * 3; + for (int i = ifrom; i < ito; i++) { + const double dtfir = dtfo / rmass[i]; + _dtfm[n++] = dtfir; + _dtfm[n++] = dtfir; + _dtfm[n++] = dtfir; + double *shape = bonus[ellipsoid[i]].shape; + double idot = INERTIA*rmass[i] * (shape[1]*shape[1]+shape[2]*shape[2]); + if (idot != 0.0) idot = 1.0 / idot; + _inertia0[i] = idot; + idot = INERTIA*rmass[i] * (shape[0]*shape[0]+shape[2]*shape[2]); + if (idot != 0.0) idot = 1.0 / idot; + _inertia1[i] = idot; + idot = INERTIA*rmass[i] * (shape[0]*shape[0]+shape[1]*shape[1]); + if (idot != 0.0) idot = 1.0 / idot; + _inertia2[i] = idot; + } + } else { + const double * const rmass = atom->rmass; + int n = ifrom * 3; + for (int i = ifrom; i < ito; i++) { + if (mask[i] & groupbit) { + const double dtfir = dtfo / rmass[i]; + _dtfm[n++] = dtfir; + _dtfm[n++] = dtfir; + _dtfm[n++] = dtfir; + double *shape = bonus[ellipsoid[i]].shape; + double idot = INERTIA*rmass[i] * (shape[1]*shape[1]+shape[2]*shape[2]); + if (idot != 0.0) idot = 1.0 / idot; + _inertia0[i] = idot; + idot = INERTIA*rmass[i] * (shape[0]*shape[0]+shape[2]*shape[2]); + if (idot != 0.0) idot = 1.0 / idot; + _inertia1[i] = idot; + idot = INERTIA*rmass[i] * (shape[0]*shape[0]+shape[1]*shape[1]); + if (idot != 0.0) idot = 1.0 / idot; + _inertia2[i] = idot; + } else { + _dtfm[n++] = 0.0; + _dtfm[n++] = 0.0; + _dtfm[n++] = 0.0; + } + } + } + return dtfo; +} + +double FixNVEAsphereGPU::memory_usage() +{ + return FixNVE::memory_usage() + _nlocal_max * 12 * sizeof(double); +} + diff --git a/src/GPU/fix_nve_asphere_gpu.h b/src/GPU/fix_nve_asphere_gpu.h new file mode 100644 index 0000000000..3c67e0e024 --- /dev/null +++ b/src/GPU/fix_nve_asphere_gpu.h @@ -0,0 +1,63 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + 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 author: W. Michael Brown (Intel) +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(nve/asphere/gpu,FixNVEAsphereGPU) + +#else + +#ifndef LMP_FIX_NVE_ASPHERE_GPU_H +#define LMP_FIX_NVE_ASPHERE_GPU_H + +#include "fix_nve.h" + +namespace LAMMPS_NS { + +class FixNVEAsphereGPU : public FixNVE { + public: + FixNVEAsphereGPU(class LAMMPS *, int, char **); + void init(); + void setup(int vflag); + void initial_integrate(int); + void final_integrate(); + void reset_dt(); + virtual double memory_usage(); + + private: + double reset_dt_omp(const int, const int, const int); + double *_dtfm, *_inertia0, *_inertia1, *_inertia2; + int _nlocal_max; + double dtq; + class AtomVecEllipsoid *avec; +}; + +} +#endif +#endif + +/* ERROR/WARNING messages: + +E: Compute nve/asphere requires atom style ellipsoid + +Self-explanatory. + +E: Fix nve/asphere requires extended particles + +This fix can only be used for particles with a shape setting. + +*/ diff --git a/src/GPU/fix_nve_gpu.cpp b/src/GPU/fix_nve_gpu.cpp new file mode 100644 index 0000000000..c3dd5b6ae2 --- /dev/null +++ b/src/GPU/fix_nve_gpu.cpp @@ -0,0 +1,291 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + 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 author: W. Michael Brown (Intel) +------------------------------------------------------------------------- */ + +#include "fix_nve_gpu.h" +#include +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "gpu_extra.h" +#include "memory.h" +#include "neighbor.h" +#include "update.h" +#if (LAL_USE_OMP == 1) +#include +#endif + +using namespace LAMMPS_NS; +using namespace FixConst; + +/* ---------------------------------------------------------------------- */ + +FixNVEGPU::FixNVEGPU(LAMMPS *lmp, int narg, char **arg) : + FixNVE(lmp, narg, arg) +{ + _dtfm = 0; + _nlocal_max = 0; +} + +/* ---------------------------------------------------------------------- */ + +FixNVEGPU::~FixNVEGPU() +{ + memory->destroy(_dtfm); +} + +/* ---------------------------------------------------------------------- */ + +void FixNVEGPU::setup(int vflag) +{ + FixNVE::setup(vflag); + if (strstr(update->integrate_style,"respa")) + _respa_on = 1; + else + _respa_on = 0; + if (atom->ntypes > 1) reset_dt(); +} + +/* ---------------------------------------------------------------------- + allow for both per-type and per-atom mass +------------------------------------------------------------------------- */ + +void FixNVEGPU::initial_integrate(int vflag) +{ + if (_respa_on) { FixNVE::initial_integrate(vflag); return; } + + // update v and x of atoms in group + + double * _noalias const x = atom->x[0]; + double * _noalias const v = atom->v[0]; + const double * _noalias const f = atom->f[0]; + const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst : + atom->nlocal; + const int nlocal3 = nlocal * 3; + + #if (LAL_USE_OMP == 1) + #pragma omp parallel + #endif + { + #if (LAL_USE_OMP == 1) + const int nthreads = comm->nthreads; + const int idelta = nlocal3 / nthreads + 1; + const int ifrom3 = omp_get_thread_num() * idelta; + const int ito3 = MIN(ifrom3 + idelta, nlocal3); + #else + const int ifrom3 = 0; + const int ito3 = nlocal3; + #endif + if (igroup == 0 && atom->ntypes == 1 && !atom->rmass) { + const double dtfm = dtf / atom->mass[1]; + #if (LAL_USE_OMP_SIMD == 1) + #pragma omp simd + #endif + for (int i = ifrom3; i < ito3; i++) { + v[i] += dtfm * f[i]; + x[i] += dtv * v[i]; + } + } else if (igroup == 0) { + #if (LAL_USE_OMP_SIMD == 1) + #pragma omp simd + #endif + for (int i = ifrom3; i < ito3; i++) { + v[i] += _dtfm[i] * f[i]; + x[i] += dtv * v[i]; + } + } else { + #if (LAL_USE_OMP_SIMD == 1) + #pragma omp simd + #endif + for (int i = ifrom3; i < ito3; i++) { + if (_dtfm[i] != 0.0) { + v[i] += _dtfm[i] * f[i]; + x[i] += dtv * v[i]; + } + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +void FixNVEGPU::final_integrate() +{ + if (_respa_on) { FixNVE::final_integrate(); return; } + // update v of atoms in group + double * _noalias const v = atom->v[0]; + const double * _noalias const f = atom->f[0]; + const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst : + atom->nlocal; + + if (neighbor->ago == 0) { + if (igroup != 0 || atom->ntypes != 1 || atom->rmass) { + if (nlocal > _nlocal_max) { + if (_nlocal_max) memory->destroy(_dtfm); + _nlocal_max = static_cast(1.20 * nlocal); + memory->create(_dtfm, _nlocal_max * 3, "fix_nve_gpu:dtfm"); + } + } + } + + #if (LAL_USE_OMP == 1) + #pragma omp parallel + #endif + { + #if (LAL_USE_OMP == 1) + const int nthreads = comm->nthreads; + const int tid = omp_get_thread_num(); + const int idelta = nlocal / nthreads + 1; + const int ifrom = tid * idelta; + const int ito = MIN(ifrom + idelta, nlocal); + const int ifrom3 = ifrom * 3; + const int ito3 = ito * 3; + #else + const int tid = 0; + const int ifrom = 0; + const int ifrom3 = 0; + const int ito = nlocal; + const int ito3 = nlocal * 3; + #endif + if (igroup == 0 && atom->ntypes == 1 && !atom->rmass) { + const double dtfm = dtf / atom->mass[1]; + #if (LAL_USE_OMP_SIMD == 1) + #pragma omp simd + #endif + for (int i = ifrom3; i < ito3; i++) + v[i] += dtfm * f[i]; + } else if (igroup == 0) { + if (neighbor->ago == 0) reset_dt_omp(ifrom,ito,tid); + #if (LAL_USE_OMP_SIMD == 1) + #pragma omp simd + #endif + for (int i = ifrom3; i < ito3; i++) + v[i] += _dtfm[i] * f[i]; + } else { + if (neighbor->ago == 0) reset_dt_omp(ifrom,ito,tid); + #if (LAL_USE_OMP_SIMD == 1) + #pragma omp simd + #endif + for (int i = ifrom3; i < ito3; i++) + v[i] += _dtfm[i] * f[i]; + } + } +} + +void FixNVEGPU::reset_dt() { + if (_respa_on) { FixNVE::reset_dt(); return; } + if (igroup == 0 && atom->ntypes == 1 && !atom->rmass) { + dtv = update->dt; + dtf = 0.5 * update->dt * force->ftm2v; + } else { + const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst : + atom->nlocal; + if (nlocal > _nlocal_max) { + if (_nlocal_max) memory->destroy(_dtfm); + _nlocal_max = static_cast(1.20 * nlocal); + memory->create(_dtfm, _nlocal_max * 3, "fix_nve_gpu:dtfm"); + } + + #if (LAL_USE_OMP == 1) + #pragma omp parallel + #endif + { + #if (LAL_USE_OMP == 1) + const int nthreads = comm->nthreads; + const int tid = omp_get_thread_num(); + const int idelta = nlocal / nthreads + 1; + const int ifrom = tid * idelta; + const int ito = MIN(ifrom + idelta, nlocal); + #else + const int tid = 0; + const int ifrom = 0; + const int ito = nlocal; + #endif + + reset_dt_omp(ifrom, ito, tid); + } + } +} + +void FixNVEGPU::reset_dt_omp(const int ifrom, const int ito, const int tid) { + const double dtfo = 0.5 * update->dt * force->ftm2v; + if (tid == 0) { + dtv = update->dt; + dtf = dtfo; + } + + const int * const mask = atom->mask; + if (igroup == 0) { + if (atom->rmass) { + const double * const rmass = atom->rmass; + int n = ifrom * 3; + for (int i = ifrom; i < ito; i++) { + const double dtfir = dtfo / rmass[i]; + _dtfm[n++] = dtfir; + _dtfm[n++] = dtfir; + _dtfm[n++] = dtfir; + } + } else { + const double * const mass = atom->mass; + const int * const type = atom->type; + int n = ifrom * 3; + for (int i = ifrom; i < ito; i++) { + const double dtfim = dtfo / mass[type[i]]; + _dtfm[n++] = dtfim; + _dtfm[n++] = dtfim; + _dtfm[n++] = dtfim; + } + } + } else { + if (atom->rmass) { + const double * const rmass = atom->rmass; + int n = ifrom * 3; + for (int i = ifrom; i < ito; i++) + if (mask[i] & groupbit) { + const double dtfir = dtfo / rmass[i]; + _dtfm[n++] = dtfir; + _dtfm[n++] = dtfir; + _dtfm[n++] = dtfir; + } else { + _dtfm[n++] = 0.0; + _dtfm[n++] = 0.0; + _dtfm[n++] = 0.0; + } + } else { + const double * const mass = atom->mass; + const int * const type = atom->type; + int n = ifrom * 3; + for (int i = ifrom; i < ito; i++) + if (mask[i] & groupbit) { + const double dtfim = dtfo / mass[type[i]]; + _dtfm[n++] = dtfim; + _dtfm[n++] = dtfim; + _dtfm[n++] = dtfim; + } else { + _dtfm[n++] = 0.0; + _dtfm[n++] = 0.0; + _dtfm[n++] = 0.0; + } + } + } +} + +double FixNVEGPU::memory_usage() +{ + const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst : + atom->nlocal; + return FixNVE::memory_usage() + nlocal * 3 * sizeof(double); +} diff --git a/src/GPU/fix_nve_gpu.h b/src/GPU/fix_nve_gpu.h new file mode 100644 index 0000000000..1042d4eadd --- /dev/null +++ b/src/GPU/fix_nve_gpu.h @@ -0,0 +1,60 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + 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 author: W. Michael Brown (Intel) +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(nve/gpu,FixNVEGPU) + +#else + +#ifndef LMP_FIX_NVE_GPU_H +#define LMP_FIX_NVE_GPU_H + +#include "fix_nve.h" + +namespace LAMMPS_NS { + +class FixNVEGPU : public FixNVE { + public: + FixNVEGPU(class LAMMPS *, int, char **); + virtual ~FixNVEGPU(); + virtual void setup(int); + virtual void initial_integrate(int); + virtual void final_integrate(); + virtual void reset_dt(); + virtual double memory_usage(); + + protected: + void reset_dt_omp(const int, const int, const int); + double *_dtfm; + int _nlocal_max, _respa_on; +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +*/ diff --git a/src/GPU/fix_nvt_gpu.cpp b/src/GPU/fix_nvt_gpu.cpp new file mode 100644 index 0000000000..7d7826b6bf --- /dev/null +++ b/src/GPU/fix_nvt_gpu.cpp @@ -0,0 +1,50 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + 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 +#include "fix_nvt_gpu.h" +#include "group.h" +#include "modify.h" +#include "error.h" + +using namespace LAMMPS_NS; +using namespace FixConst; + +/* ---------------------------------------------------------------------- */ + +FixNVTGPU::FixNVTGPU(LAMMPS *lmp, int narg, char **arg) : + FixNHGPU(lmp, narg, arg) +{ + if (!tstat_flag) + error->all(FLERR,"Temperature control must be used with fix nvt"); + if (pstat_flag) + error->all(FLERR,"Pressure control can not be used with fix nvt"); + + // create a new compute temp style + // id = fix-ID + temp + + int n = strlen(id) + 6; + id_temp = new char[n]; + strcpy(id_temp,id); + strcat(id_temp,"_temp"); + + char **newarg = new char*[3]; + newarg[0] = id_temp; + newarg[1] = group->names[igroup]; + newarg[2] = (char *) "temp"; + + modify->add_compute(3,newarg); + delete [] newarg; + tcomputeflag = 1; +} + diff --git a/src/GPU/fix_nvt_gpu.h b/src/GPU/fix_nvt_gpu.h new file mode 100644 index 0000000000..7ccba97040 --- /dev/null +++ b/src/GPU/fix_nvt_gpu.h @@ -0,0 +1,52 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + 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 author: W. Michael Brown (Intel) +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(nvt/gpu,FixNVTGPU) + +#else + +#ifndef LMP_FIX_NVT_GPU_H +#define LMP_FIX_NVT_GPU_H + +#include "fix_nh_gpu.h" + +namespace LAMMPS_NS { + +class FixNVTGPU : public FixNHGPU { + public: + FixNVTGPU(class LAMMPS *, int, char **); + ~FixNVTGPU() {} +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Temperature control must be used with fix nvt + +Self-explanatory. + +E: Pressure control can not be used with fix nvt + +Self-explanatory. + +*/ diff --git a/src/GPU/gpu_extra.h b/src/GPU/gpu_extra.h index 115e1f0574..1a957c9aef 100644 --- a/src/GPU/gpu_extra.h +++ b/src/GPU/gpu_extra.h @@ -21,6 +21,29 @@ #include "modify.h" #include "error.h" +// ---------------------- OPENMP PREPROCESSOR STUFF ------------------ +#if defined(_OPENMP) + #if !defined(LAL_USE_OMP) + #define LAL_USE_OMP 1 + #endif + + #if !defined(LAL_USE_OMP_SIMD) + #if (_OPENMP >= 201307) + #define LAL_USE_OMP_SIMD 1 + #else + #define LAL_USE_OMP_SIMD 0 + #endif + #endif +#else + #if !defined(LAL_USE_OMP) + #define LAL_USE_OMP 0 + #endif + + #if !defined(LAL_USE_OMP_SIMD) + #define LAL_USE_OMP_SIMD 0 + #endif +#endif + namespace GPU_EXTRA { inline void check_flag(int error_flag, LAMMPS_NS::Error *error, @@ -61,6 +84,12 @@ namespace GPU_EXTRA { else if (all_success == -12) error->all(FLERR, "Invalid OpenCL platform ID."); + else if (all_success == -13) + error->all(FLERR, + "Invalid device configuration."); + else if (all_success == -15) + error->all(FLERR, + "P3M built for FP64 and GPU device is FP32 only."); else error->all(FLERR,"Unknown error in GPU library"); } @@ -127,12 +156,22 @@ greater than 4 for NVIDIA GPUs. E: Invalid custom OpenCL parameter string. There are not enough or too many parameters in the custom string for package -GPU. +GPU or the parameters do not meet required restrictions. E: Unknown error in GPU library Self-explanatory. +E: Invalid device configuration. + +The specified GPU or accelerator does not support the specified device +configuration. Check the output of ocl_get_devices or nvd_get_devices to +verify the correct device IDs for the GPU package. + +E: P3M built for FP64 and GPU device is FP32 only + +Either turn off GPU acceleration for PPPM or build LAMMPS with -DFFT_SINGLE + W: Increasing communication cutoff for GPU style The pair style has increased the communication cutoff to be consistent with diff --git a/src/GPU/pair_beck_gpu.cpp b/src/GPU/pair_beck_gpu.cpp index 38cc593076..ff9537a33e 100644 --- a/src/GPU/pair_beck_gpu.cpp +++ b/src/GPU/pair_beck_gpu.cpp @@ -48,9 +48,9 @@ int beck_gpu_init(const int ntypes, double **cutsq, double **host_aa, const int nall, const int max_nbors, const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen); void beck_gpu_clear(); -int ** beck_gpu_compute_n(const int ago, const int inum, - const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, tagint *tag, int **nspecial, +int ** beck_gpu_compute_n(const int ago, const int inum, const int nall, + double **host_x, int *host_type, double *sublo, + double *subhi, tagint *tag, int **nspecial, tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, @@ -160,9 +160,10 @@ void PairBeckGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = beck_gpu_init(atom->ntypes+1, cutsq, aa, alpha, beta, AA, BB, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen); GPU_EXTRA::check_flag(success,error,world); diff --git a/src/GPU/pair_born_coul_long_cs_gpu.cpp b/src/GPU/pair_born_coul_long_cs_gpu.cpp index b65b662496..db0faab0ab 100644 --- a/src/GPU/pair_born_coul_long_cs_gpu.cpp +++ b/src/GPU/pair_born_coul_long_cs_gpu.cpp @@ -57,15 +57,15 @@ using namespace MathConst; // External functions from cuda library for atom decomposition int bornclcs_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, - double **host_born1, double **host_born2, - double **host_born3, double **host_a, - double **host_c, double **host_d, - double **sigma, double **offset, double *special_lj, - const int inum, const int nall, const int max_nbors, - const int maxspecial, const double cell_size, - int &gpu_mode, FILE *screen, double **host_cut_ljsq, - double host_cut_coulsq, double *host_special_coul, - const double qqrd2e, const double g_ewald); + double **host_born1, double **host_born2, + double **host_born3, double **host_a, + double **host_c, double **host_d, + double **sigma, double **offset, double *special_lj, + const int inum, const int nall, const int max_nbors, + const int maxspecial, const double cell_size, + int &gpu_mode, FILE *screen, double **host_cut_ljsq, + double host_cut_coulsq, double *host_special_coul, + const double qqrd2e, const double g_ewald); void bornclcs_gpu_clear(); int** bornclcs_gpu_compute_n(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, double *sublo, @@ -196,10 +196,11 @@ void PairBornCoulLongCSGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = bornclcs_gpu_init(atom->ntypes+1, cutsq, rhoinv, born1, born2, born3, a, c, d, sigma, offset, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq, force->special_coul, force->qqrd2e, g_ewald); diff --git a/src/GPU/pair_born_coul_long_gpu.cpp b/src/GPU/pair_born_coul_long_gpu.cpp index 0a359f66cc..cad174c0de 100644 --- a/src/GPU/pair_born_coul_long_gpu.cpp +++ b/src/GPU/pair_born_coul_long_gpu.cpp @@ -195,10 +195,11 @@ void PairBornCoulLongGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = borncl_gpu_init(atom->ntypes+1, cutsq, rhoinv, born1, born2, born3, a, c, d, sigma, offset, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq, force->special_coul, force->qqrd2e, g_ewald); diff --git a/src/GPU/pair_born_coul_wolf_cs_gpu.cpp b/src/GPU/pair_born_coul_wolf_cs_gpu.cpp index 7aba6e059b..5c8cac0ec2 100644 --- a/src/GPU/pair_born_coul_wolf_cs_gpu.cpp +++ b/src/GPU/pair_born_coul_wolf_cs_gpu.cpp @@ -45,24 +45,26 @@ using namespace MathConst; // External functions from cuda library for atom decomposition int borncwcs_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, - double **host_born1, double **host_born2, - double **host_born3, double **host_a, double **host_c, - double **host_d, double **sigma, double **offset, - double *special_lj, const int inum, - const int nall, const int max_nbors, const int maxspecial, - const double cell_size, int &gpu_mode, FILE *screen, - double **host_cut_ljsq, double host_cut_coulsq, - double *host_special_coul, const double qqrd2e, - const double alf, const double e_shift, const double f_shift); + double **host_born1, double **host_born2, + double **host_born3, double **host_a, double **host_c, + double **host_d, double **sigma, double **offset, + double *special_lj, const int inum, const int nall, + const int max_nbors, const int maxspecial, + const double cell_size, int &gpu_mode, FILE *screen, + double **host_cut_ljsq, double host_cut_coulsq, + double *host_special_coul, const double qqrd2e, + const double alf, const double e_shift, + const double f_shift); void borncwcs_gpu_clear(); -int ** borncwcs_gpu_compute_n(const int ago, const int inum_full, const int nall, - double **host_x, int *host_type, double *sublo, - double *subhi, tagint *tag, int **nspecial, - tagint **special, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - int **ilist, int **jnum, const double cpu_time, - bool &success, double *host_q, double *boxlo, - double *prd); +int ** borncwcs_gpu_compute_n(const int ago, const int inum_full, + const int nall, double **host_x, int *host_type, + double *sublo, double *subhi, tagint *tag, + int **nspecial, tagint **special, + const bool eflag, const bool vflag, + const bool eatom, const bool vatom, + int &host_start, int **ilist, int **jnum, + const double cpu_time, bool &success, + double *host_q, double *boxlo, double *prd); void borncwcs_gpu_compute(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, int *ilist, int *numj, int **firstneigh, const bool eflag, const bool vflag, @@ -179,10 +181,11 @@ void PairBornCoulWolfCSGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = borncwcs_gpu_init(atom->ntypes+1, cutsq, rhoinv, born1, born2, born3, a, c, d, sigma, offset, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq, force->special_coul, force->qqrd2e, alf, e_shift, f_shift); diff --git a/src/GPU/pair_born_coul_wolf_gpu.cpp b/src/GPU/pair_born_coul_wolf_gpu.cpp index ee6fcf3cea..73e58b0a1f 100644 --- a/src/GPU/pair_born_coul_wolf_gpu.cpp +++ b/src/GPU/pair_born_coul_wolf_gpu.cpp @@ -51,13 +51,15 @@ int borncw_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, const double cell_size, int &gpu_mode, FILE *screen, double **host_cut_ljsq, double host_cut_coulsq, double *host_special_coul, const double qqrd2e, - const double alf, const double e_shift, const double f_shift); + const double alf, const double e_shift, + const double f_shift); void borncw_gpu_clear(); int ** borncw_gpu_compute_n(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, double *sublo, double *subhi, tagint *tag, int **nspecial, - tagint **special, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, + tagint **special, const bool eflag, + const bool vflag, const bool eatom, + const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success, double *host_q, double *boxlo, double *prd); @@ -177,10 +179,11 @@ void PairBornCoulWolfGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = borncw_gpu_init(atom->ntypes+1, cutsq, rhoinv, born1, born2, born3, a, c, d, sigma, offset, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq, force->special_coul, force->qqrd2e, alf, e_shift, f_shift); diff --git a/src/GPU/pair_born_gpu.cpp b/src/GPU/pair_born_gpu.cpp index 84ed4cfc04..770dad8346 100644 --- a/src/GPU/pair_born_gpu.cpp +++ b/src/GPU/pair_born_gpu.cpp @@ -48,13 +48,13 @@ int born_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen); void born_gpu_reinit(const int ntypes, double **host_rhoinv, - double **host_born1, double **host_born2, double **host_born3, - double **host_a, double **host_c, double **host_d, - double **offset); + double **host_born1, double **host_born2, + double **host_born3, double **host_a, double **host_c, + double **host_d, double **offset); void born_gpu_clear(); -int ** born_gpu_compute_n(const int ago, const int inum_full, - const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, tagint *tag, int **nspecial, +int ** born_gpu_compute_n(const int ago, const int inum_full, const int nall, + double **host_x, int *host_type, double *sublo, + double *subhi, tagint *tag, int **nspecial, tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, @@ -163,10 +163,11 @@ void PairBornGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = born_gpu_init(atom->ntypes+1, cutsq, rhoinv, born1, born2, born3, a, c, d, sigma, offset, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen); GPU_EXTRA::check_flag(success,error,world); diff --git a/src/GPU/pair_buck_coul_cut_gpu.cpp b/src/GPU/pair_buck_coul_cut_gpu.cpp index 036bc0d7a8..2c9e71bc83 100644 --- a/src/GPU/pair_buck_coul_cut_gpu.cpp +++ b/src/GPU/pair_buck_coul_cut_gpu.cpp @@ -167,9 +167,10 @@ void PairBuckCoulCutGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = buckc_gpu_init(atom->ntypes+1, cutsq, rhoinv, buck1, buck2, a, c, offset, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq, force->special_coul, force->qqrd2e); GPU_EXTRA::check_flag(success,error,world); diff --git a/src/GPU/pair_buck_coul_long_gpu.cpp b/src/GPU/pair_buck_coul_long_gpu.cpp index 3916e5634e..3d48862c6a 100644 --- a/src/GPU/pair_buck_coul_long_gpu.cpp +++ b/src/GPU/pair_buck_coul_long_gpu.cpp @@ -191,9 +191,10 @@ void PairBuckCoulLongGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = buckcl_gpu_init(atom->ntypes+1, cutsq, rhoinv, buck1, buck2, a, c, offset, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq, force->special_coul, force->qqrd2e, g_ewald); diff --git a/src/GPU/pair_buck_gpu.cpp b/src/GPU/pair_buck_gpu.cpp index 54c579bf72..d17f9d2072 100644 --- a/src/GPU/pair_buck_gpu.cpp +++ b/src/GPU/pair_buck_gpu.cpp @@ -47,8 +47,8 @@ int buck_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, const int nall, const int max_nbors, const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen); void buck_gpu_reinit(const int ntypes, double **cutsq, double **host_rhoinv, - double **host_buck1, double **host_buck2, - double **host_a, double **host_c, double **offset); + double **host_buck1, double **host_buck2, + double **host_a, double **host_c, double **offset); void buck_gpu_clear(); int ** buck_gpu_compute_n(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, double *sublo, @@ -161,9 +161,10 @@ void PairBuckGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = buck_gpu_init(atom->ntypes+1, cutsq, rhoinv, buck1, buck2, a, c, offset, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen); GPU_EXTRA::check_flag(success,error,world); diff --git a/src/GPU/pair_colloid_gpu.cpp b/src/GPU/pair_colloid_gpu.cpp index 2e35486993..8b7870575a 100644 --- a/src/GPU/pair_colloid_gpu.cpp +++ b/src/GPU/pair_colloid_gpu.cpp @@ -44,18 +44,18 @@ int colloid_gpu_init(const int ntypes, double **cutsq, double **host_lj1, double **host_lj2, double **host_lj3, double **host_lj4, double **offset, double *special_lj, double **host_a12, double **host_a1, double **host_a2, double **host_d1, - double **host_d2, double **host_sigma3, double **host_sigma6, - int **host_form, const int nlocal, + double **host_d2, double **host_sigma3, + double **host_sigma6, int **host_form, const int nlocal, const int nall, const int max_nbors, const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen); void colloid_gpu_clear(); -int ** colloid_gpu_compute_n(const int ago, const int inum, - const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, tagint *tag, int **nspecial, - tagint **special, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - int **ilist, int **jnum, - const double cpu_time, bool &success); +int ** colloid_gpu_compute_n(const int ago, const int inum, const int nall, + double **host_x, int *host_type, double *sublo, + double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, + const bool vflag, const bool eatom, + const bool vatom, int &host_start, int **ilist, + int **jnum, const double cpu_time, bool &success); void colloid_gpu_compute(const int ago, const int inum, const int nall, double **host_x, int *host_type, int *ilist, int *numj, int **firstneigh, const bool eflag, const bool vflag, @@ -171,10 +171,11 @@ void PairColloidGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = colloid_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, offset, force->special_lj, a12, a1, a2, d1, d2, sigma3, sigma6, _form, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen); memory->destroy(_form); GPU_EXTRA::check_flag(success,error,world); diff --git a/src/GPU/pair_coul_cut_gpu.cpp b/src/GPU/pair_coul_cut_gpu.cpp index 1e45aebf7b..9098f86737 100644 --- a/src/GPU/pair_coul_cut_gpu.cpp +++ b/src/GPU/pair_coul_cut_gpu.cpp @@ -47,21 +47,21 @@ int coul_gpu_init(const int ntypes, double **host_scale, double **cutsq, const double qqrd2e); void coul_gpu_reinit(const int ntypes, double **host_scale); void coul_gpu_clear(); -int ** coul_gpu_compute_n(const int ago, const int inum, - const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, tagint *tag, int **nspecial, - tagint **special, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - int **ilist, int **jnum, const double cpu_time, - bool &success, double *host_q, double *boxlo, - double *prd); +int ** coul_gpu_compute_n(const int ago, const int inum, const int nall, + double **host_x, int *host_type, double *sublo, + double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + int **ilist, int **jnum, const double cpu_time, + bool &success, double *host_q, double *boxlo, + double *prd); void coul_gpu_compute(const int ago, const int inum, const int nall, double **host_x, int *host_type, - int *ilist, int *numj, int **firstneigh, - const bool eflag, const bool vflag, const bool eatom, - const bool vatom, int &host_start, const double cpu_time, - bool &success, double *host_q, const int nlocal, - double *boxlo, double *prd); + int *ilist, int *numj, int **firstneigh, + const bool eflag, const bool vflag, const bool eatom, + const bool vatom, int &host_start, const double cpu_time, + bool &success, double *host_q, const int nlocal, + double *boxlo, double *prd); double coul_gpu_bytes(); /* ---------------------------------------------------------------------- */ @@ -166,9 +166,10 @@ void PairCoulCutGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = coul_gpu_init(atom->ntypes+1, scale, cutsq, force->special_coul, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen, force->qqrd2e); GPU_EXTRA::check_flag(success,error,world); diff --git a/src/GPU/pair_coul_debye_gpu.cpp b/src/GPU/pair_coul_debye_gpu.cpp index f23b5acde3..1db2995810 100644 --- a/src/GPU/pair_coul_debye_gpu.cpp +++ b/src/GPU/pair_coul_debye_gpu.cpp @@ -48,20 +48,20 @@ int cdebye_gpu_init(const int ntypes, double **host_scale, double **cutsq, void cdebye_gpu_reinit(const int ntypes, double **host_scale); void cdebye_gpu_clear(); int ** cdebye_gpu_compute_n(const int ago, const int inum, const int nall, - double **host_x, int *host_type, - double *sublo, double *subhi, tagint *tag, int **nspecial, - tagint **special, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - int **ilist, int **jnum, const double cpu_time, - bool &success, double *host_q, double *boxlo, - double *prd); + double **host_x, int *host_type, double *sublo, + double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, + const bool vflag, const bool eatom, + const bool vatom, int &host_start, int **ilist, + int **jnum, const double cpu_time, bool &success, + double *host_q, double *boxlo, double *prd); void cdebye_gpu_compute(const int ago, const int inum, const int nall, - double **host_x, int *host_type, - int *ilist, int *numj, int **firstneigh, - const bool eflag, const bool vflag, const bool eatom, - const bool vatom, int &host_start, const double cpu_time, - bool &success, double *host_q, const int nlocal, - double *boxlo, double *prd); + double **host_x, int *host_type, int *ilist, + int *numj, int **firstneigh, const bool eflag, + const bool vflag, const bool eatom, const bool vatom, + int &host_start, const double cpu_time, bool &success, + double *host_q, const int nlocal, double *boxlo, + double *prd); double cdebye_gpu_bytes(); /* ---------------------------------------------------------------------- */ @@ -167,9 +167,10 @@ void PairCoulDebyeGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = cdebye_gpu_init(atom->ntypes+1, scale, cutsq, force->special_coul, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen, force->qqrd2e, kappa); GPU_EXTRA::check_flag(success,error,world); diff --git a/src/GPU/pair_coul_dsf_gpu.cpp b/src/GPU/pair_coul_dsf_gpu.cpp index 0bcffb5d2c..830ad057e6 100644 --- a/src/GPU/pair_coul_dsf_gpu.cpp +++ b/src/GPU/pair_coul_dsf_gpu.cpp @@ -57,9 +57,9 @@ int cdsf_gpu_init(const int ntypes, const int nlocal, const int nall, const double e_shift, const double f_shift, const double alpha); void cdsf_gpu_clear(); -int ** cdsf_gpu_compute_n(const int ago, const int inum, - const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, tagint *tag, int **nspecial, +int ** cdsf_gpu_compute_n(const int ago, const int inum, const int nall, + double **host_x, int *host_type, double *sublo, + double *subhi, tagint *tag, int **nspecial, tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, @@ -184,8 +184,9 @@ void PairCoulDSFGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = cdsf_gpu_init(atom->ntypes+1, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen, cut_coulsq, force->special_coul, force->qqrd2e, e_shift, f_shift, alpha); diff --git a/src/GPU/pair_coul_long_cs_gpu.cpp b/src/GPU/pair_coul_long_cs_gpu.cpp index ef404d7a13..5b1fcd9c8f 100644 --- a/src/GPU/pair_coul_long_cs_gpu.cpp +++ b/src/GPU/pair_coul_long_cs_gpu.cpp @@ -54,27 +54,27 @@ using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition -int clcs_gpu_init(const int ntypes, double **scale, - const int nlocal, const int nall, const int max_nbors, - const int maxspecial, const double cell_size, int &gpu_mode, - FILE *screen, double host_cut_coulsq, double *host_special_coul, - const double qqrd2e, const double g_ewald); +int clcs_gpu_init(const int ntypes, double **scale, const int nlocal, + const int nall, const int max_nbors, const int maxspecial, + const double cell_size, int &gpu_mode, FILE *screen, + double host_cut_coulsq, double *host_special_coul, + const double qqrd2e, const double g_ewald); void clcs_gpu_reinit(const int ntypes, double **scale); void clcs_gpu_clear(); int ** clcs_gpu_compute_n(const int ago, const int inum, - const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, tagint *tag, - int **nspecial, tagint **special, const bool eflag, - const bool vflag, const bool eatom, const bool vatom, - int &host_start, int **ilist, int **jnum, - const double cpu_time, bool &success, double *host_q, - double *boxlo, double *prd); + const int nall, double **host_x, int *host_type, + double *sublo, double *subhi, tagint *tag, + int **nspecial, tagint **special, const bool eflag, + const bool vflag, const bool eatom, const bool vatom, + int &host_start, int **ilist, int **jnum, + const double cpu_time, bool &success, double *host_q, + double *boxlo, double *prd); void clcs_gpu_compute(const int ago, const int inum, const int nall, - double **host_x, int *host_type, int *ilist, int *numj, - int **firstneigh, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - const double cpu_time, bool &success, double *host_q, - const int nlocal, double *boxlo, double *prd); + double **host_x, int *host_type, int *ilist, int *numj, + int **firstneigh, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + const double cpu_time, bool &success, double *host_q, + const int nlocal, double *boxlo, double *prd); double clcs_gpu_bytes(); /* ---------------------------------------------------------------------- */ @@ -186,8 +186,9 @@ void PairCoulLongCSGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = clcs_gpu_init(atom->ntypes+1, scale, - atom->nlocal, atom->nlocal+atom->nghost, 300, + atom->nlocal, atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen, cut_coulsq, force->special_coul, force->qqrd2e, g_ewald); diff --git a/src/GPU/pair_coul_long_gpu.cpp b/src/GPU/pair_coul_long_gpu.cpp index 1118a012d0..af6a66fa34 100644 --- a/src/GPU/pair_coul_long_gpu.cpp +++ b/src/GPU/pair_coul_long_gpu.cpp @@ -181,8 +181,9 @@ void PairCoulLongGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = cl_gpu_init(atom->ntypes+1, scale, - atom->nlocal, atom->nlocal+atom->nghost, 300, + atom->nlocal, atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen, cut_coulsq, force->special_coul, force->qqrd2e, g_ewald); diff --git a/src/GPU/pair_dpd_gpu.cpp b/src/GPU/pair_dpd_gpu.cpp index 59c0fa031f..d77d83e953 100644 --- a/src/GPU/pair_dpd_gpu.cpp +++ b/src/GPU/pair_dpd_gpu.cpp @@ -52,8 +52,8 @@ int ** dpd_gpu_compute_n(const int ago, const int inum_full, const int nall, double *subhi, tagint *tag, int **nspecial, tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, - int **ilist, int **jnum, const double cpu_time, bool &success, - double **host_v, const double dtinvsqrt, + int **ilist, int **jnum, const double cpu_time, + bool &success, double **host_v, const double dtinvsqrt, const int seed, const int timestep, double *boxlo, double *prd); void dpd_gpu_compute(const int ago, const int inum_full, const int nall, @@ -308,9 +308,10 @@ void PairDPDGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = dpd_gpu_init(atom->ntypes+1, cutsq, a0, gamma, sigma, cut, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen); GPU_EXTRA::check_flag(success,error,world); diff --git a/src/GPU/pair_dpd_tstat_gpu.cpp b/src/GPU/pair_dpd_tstat_gpu.cpp index 8bf98cc8ed..a5ae3e3001 100644 --- a/src/GPU/pair_dpd_tstat_gpu.cpp +++ b/src/GPU/pair_dpd_tstat_gpu.cpp @@ -47,12 +47,13 @@ int dpd_tstat_gpu_init(const int ntypes, double **cutsq, double **host_a0, const int nall, const int max_nbors, const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen); void dpd_tstat_gpu_clear(); -int ** dpd_tstat_gpu_compute_n(const int ago, const int inum_full, const int nall, - double **host_x, int *host_type, double *sublo, - double *subhi, tagint *tag, int **nspecial, - tagint **special, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - int **ilist, int **jnum, const double cpu_time, bool &success, +int ** dpd_tstat_gpu_compute_n(const int ago, const int inum_full, + const int nall, double **host_x, int *host_type, + double *sublo, double *subhi, tagint *tag, + int **nspecial, tagint **special, const bool eflag, + const bool vflag, const bool eatom, const bool vatom, + int &host_start, int **ilist, int **jnum, + const double cpu_time, bool &success, double **host_v, const double dtinvsqrt, const int seed, const int timestep, double *boxlo, double *prd); @@ -64,8 +65,9 @@ void dpd_tstat_gpu_compute(const int ago, const int inum_full, const int nall, double **host_v, const double dtinvsqrt, const int seed, const int timestep, const int nlocal, double *boxlo, double *prd); -void dpd_tstat_gpu_update_coeff(int ntypes, double **host_a0, double **host_gamma, - double **host_sigma, double **host_cut); +void dpd_tstat_gpu_update_coeff(int ntypes, double **host_a0, + double **host_gamma, double **host_sigma, + double **host_cut); double dpd_tstat_gpu_bytes(); #define EPSILON 1.0e-10 @@ -325,10 +327,11 @@ void PairDPDTstatGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = dpd_tstat_gpu_init(atom->ntypes+1, cutsq, a0, gamma, sigma, - cut, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, - cell_size, gpu_mode, screen); + cut, force->special_lj, atom->nlocal, + atom->nlocal+atom->nghost, mnf, maxspecial, + cell_size, gpu_mode, screen); GPU_EXTRA::check_flag(success,error,world); if (gpu_mode == GPU_FORCE) { diff --git a/src/GPU/pair_eam_alloy_gpu.cpp b/src/GPU/pair_eam_alloy_gpu.cpp index c1370af307..4678a6f669 100644 --- a/src/GPU/pair_eam_alloy_gpu.cpp +++ b/src/GPU/pair_eam_alloy_gpu.cpp @@ -39,21 +39,22 @@ using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition int eam_alloy_gpu_init(const int ntypes, double host_cutforcesq, - int **host_type2rhor, int **host_type2z2r, - int *host_type2frho, double ***host_rhor_spline, - double ***host_z2r_spline, double ***host_frho_spline, - double rdr, double rdrho, double rhomax, - int nrhor, int nrho, int nz2r, int nfrho, int nr, - const int nlocal, const int nall, const int max_nbors, - const int maxspecial, const double cell_size, int &gpu_mode, - FILE *screen, int &fp_size); + int **host_type2rhor, int **host_type2z2r, + int *host_type2frho, double ***host_rhor_spline, + double ***host_z2r_spline, double ***host_frho_spline, + double rdr, double rdrho, double rhomax, + int nrhor, int nrho, int nz2r, int nfrho, int nr, + const int nlocal, const int nall, const int max_nbors, + const int maxspecial, const double cell_size, + int &gpu_mode, FILE *screen, int &fp_size); void eam_alloy_gpu_clear(); -int** eam_alloy_gpu_compute_n(const int ago, const int inum_full, const int nall, - double **host_x, int *host_type, double *sublo, - double *subhi, tagint *tag, int **nspecial, tagint **special, - const bool eflag, const bool vflag, const bool eatom, - const bool vatom, int &host_start, int **ilist, - int **jnum, const double cpu_time, bool &success, +int** eam_alloy_gpu_compute_n(const int ago, const int inum_full, + const int nall, double **host_x, int *host_type, + double *sublo, double *subhi, tagint *tag, + int **nspecial, tagint **special, const bool eflag, + const bool vflag, const bool eatom, const bool vatom, + int &host_start, int **ilist, int **jnum, + const double cpu_time, bool &success, int &inum, void **fp_ptr); void eam_alloy_gpu_compute(const int ago, const int inum_full, const int nlocal, const int nall,double **host_x, int *host_type, @@ -183,10 +184,11 @@ void PairEAMAlloyGPU::init_style() if (atom->molecular) maxspecial=atom->maxspecial; int fp_size; + int mnf = 5e-2 * neighbor->oneatom; int success = eam_alloy_gpu_init(atom->ntypes+1, cutforcesq, type2rhor, type2z2r, type2frho, rhor_spline, z2r_spline, frho_spline, rdr, rdrho, rhomax, nrhor, nrho, nz2r, nfrho, nr, - atom->nlocal, atom->nlocal+atom->nghost, 300, + atom->nlocal, atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen, fp_size); GPU_EXTRA::check_flag(success,error,world); @@ -195,7 +197,6 @@ void PairEAMAlloyGPU::init_style() neighbor->requests[irequest]->half = 0; neighbor->requests[irequest]->full = 1; } - if (fp_size == sizeof(double)) fp_single = false; else diff --git a/src/GPU/pair_eam_fs_gpu.cpp b/src/GPU/pair_eam_fs_gpu.cpp index ce3ea8bb0b..390bb93987 100644 --- a/src/GPU/pair_eam_fs_gpu.cpp +++ b/src/GPU/pair_eam_fs_gpu.cpp @@ -50,19 +50,19 @@ int eam_fs_gpu_init(const int ntypes, double host_cutforcesq, void eam_fs_gpu_clear(); int** eam_fs_gpu_compute_n(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, double *sublo, - double *subhi, tagint *tag, int **nspecial, tagint **special, - const bool eflag, const bool vflag, const bool eatom, - const bool vatom, int &host_start, int **ilist, - int **jnum, const double cpu_time, bool &success, - int &inum, void **fp_ptr); + double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + int **ilist, int **jnum, const double cpu_time, + bool &success, int &inum, void **fp_ptr); void eam_fs_gpu_compute(const int ago, const int inum_full, const int nlocal, - const int nall,double **host_x, int *host_type, - int *ilist, int *numj, int **firstneigh, - const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - const double cpu_time, bool &success, void **fp_ptr); + const int nall,double **host_x, int *host_type, + int *ilist, int *numj, int **firstneigh, + const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + const double cpu_time, bool &success, void **fp_ptr); void eam_fs_gpu_compute_force(int *ilist, const bool eflag, const bool vflag, - const bool eatom, const bool vatom); + const bool eatom, const bool vatom); double eam_fs_gpu_bytes(); /* ---------------------------------------------------------------------- */ @@ -183,10 +183,11 @@ void PairEAMFSGPU::init_style() if (atom->molecular) maxspecial=atom->maxspecial; int fp_size; + int mnf = 5e-2 * neighbor->oneatom; int success = eam_fs_gpu_init(atom->ntypes+1, cutforcesq, type2rhor, type2z2r, type2frho, rhor_spline, z2r_spline, frho_spline, rdr, rdrho, rhomax, nrhor, nrho, nz2r, nfrho, nr, - atom->nlocal, atom->nlocal+atom->nghost, 300, + atom->nlocal, atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen, fp_size); GPU_EXTRA::check_flag(success,error,world); @@ -195,7 +196,6 @@ void PairEAMFSGPU::init_style() neighbor->requests[irequest]->half = 0; neighbor->requests[irequest]->full = 1; } - if (fp_size == sizeof(double)) fp_single = false; else diff --git a/src/GPU/pair_eam_gpu.cpp b/src/GPU/pair_eam_gpu.cpp index abd721a327..e458ea2020 100644 --- a/src/GPU/pair_eam_gpu.cpp +++ b/src/GPU/pair_eam_gpu.cpp @@ -50,11 +50,11 @@ int eam_gpu_init(const int ntypes, double host_cutforcesq, void eam_gpu_clear(); int** eam_gpu_compute_n(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, double *sublo, - double *subhi, tagint *tag, int **nspecial, tagint **special, - const bool eflag, const bool vflag, const bool eatom, - const bool vatom, int &host_start, int **ilist, - int **jnum, const double cpu_time, bool &success, - int &inum, void **fp_ptr); + double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + int **ilist, int **jnum, const double cpu_time, + bool &success, int &inum, void **fp_ptr); void eam_gpu_compute(const int ago, const int inum_full, const int nlocal, const int nall,double **host_x, int *host_type, int *ilist, int *numj, int **firstneigh, @@ -185,10 +185,11 @@ void PairEAMGPU::init_style() if (atom->molecular) maxspecial=atom->maxspecial; int fp_size; + int mnf = 5e-2 * neighbor->oneatom; int success = eam_gpu_init(atom->ntypes+1, cutforcesq, type2rhor, type2z2r, type2frho, rhor_spline, z2r_spline, frho_spline, rdr, rdrho, rhomax, nrhor, nrho, nz2r, nfrho, nr, - atom->nlocal, atom->nlocal+atom->nghost, 300, + atom->nlocal, atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen, fp_size); GPU_EXTRA::check_flag(success,error,world); @@ -197,7 +198,6 @@ void PairEAMGPU::init_style() neighbor->requests[irequest]->half = 0; neighbor->requests[irequest]->full = 1; } - if (fp_size == sizeof(double)) fp_single = false; else diff --git a/src/GPU/pair_gauss_gpu.cpp b/src/GPU/pair_gauss_gpu.cpp index 89b79f11f2..fe9dd9ba96 100644 --- a/src/GPU/pair_gauss_gpu.cpp +++ b/src/GPU/pair_gauss_gpu.cpp @@ -41,15 +41,16 @@ using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition int gauss_gpu_init(const int ntypes, double **cutsq, double **host_a, - double **b, double **offset, double *special_lj, const int nlocal, - const int nall, const int max_nbors, const int maxspecial, - const double cell_size, int &gpu_mode, FILE *screen); + double **b, double **offset, double *special_lj, + const int nlocal, const int nall, const int max_nbors, + const int maxspecial, const double cell_size, + int &gpu_mode, FILE *screen); void gauss_gpu_reinit(const int ntypes, double **cutsq, double **host_a, - double **b, double **offset); + double **b, double **offset); void gauss_gpu_clear(); -int ** gauss_gpu_compute_n(const int ago, const int inum, - const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, tagint *tag, int **nspecial, +int ** gauss_gpu_compute_n(const int ago, const int inum, const int nall, + double **host_x, int *host_type, double *sublo, + double *subhi, tagint *tag, int **nspecial, tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, @@ -158,9 +159,10 @@ void PairGaussGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = gauss_gpu_init(atom->ntypes+1, cutsq, a, b, offset, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen); GPU_EXTRA::check_flag(success,error,world); diff --git a/src/GPU/pair_gayberne_gpu.cpp b/src/GPU/pair_gayberne_gpu.cpp index 19a4c77032..81966824ba 100644 --- a/src/GPU/pair_gayberne_gpu.cpp +++ b/src/GPU/pair_gayberne_gpu.cpp @@ -49,12 +49,12 @@ int gb_gpu_init(const int ntypes, const double gamma, const double upsilon, double **host_lj3, double **host_lj4, double **offset, double *special_lj, const int nlocal, const int nall, const int max_nbors, const int maxspecial, - const double cell_size, int &gpu_mode, FILE *screen); + const double cell_size, int &gpu_mode, FILE *screen); void gb_gpu_clear(); int ** gb_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x, int *host_type, double *sublo, - double *subhi, tagint *tag, int **nspecial, tagint **special, - const bool eflag, const bool vflag, + double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success, double **host_quat); @@ -207,10 +207,11 @@ void PairGayBerneGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = gb_gpu_init(atom->ntypes+1, gamma, upsilon, mu, shape2, well, cutsq, sigma, epsilon, lshape, form, lj1, lj2, lj3, lj4, offset, force->special_lj, - atom->nlocal, atom->nlocal+atom->nghost, 300, + atom->nlocal, atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen); GPU_EXTRA::check_flag(success,error,world); diff --git a/src/GPU/pair_lj96_cut_gpu.cpp b/src/GPU/pair_lj96_cut_gpu.cpp index e15a78fb91..84d1a1a10d 100644 --- a/src/GPU/pair_lj96_cut_gpu.cpp +++ b/src/GPU/pair_lj96_cut_gpu.cpp @@ -160,9 +160,10 @@ void PairLJ96CutGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = lj96_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, offset, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen); GPU_EXTRA::check_flag(success,error,world); diff --git a/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp b/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp new file mode 100644 index 0000000000..4f8679a8a8 --- /dev/null +++ b/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp @@ -0,0 +1,309 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + 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 author: Mike Brown (SNL) +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include "pair_lj_charmm_coul_charmm_gpu.h" +#include "atom.h" +#include "atom_vec.h" +#include "comm.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "memory.h" +#include "error.h" +#include "neigh_request.h" +#include "universe.h" +#include "domain.h" +#include "gpu_extra.h" + +using namespace LAMMPS_NS; + +// External functions from cuda library for atom decomposition + +int crm_gpu_init(const int ntypes, double cut_bothsq, double **host_lj1, + double **host_lj2, double **host_lj3, double **host_lj4, + double *special_lj, const int nlocal, + const int nall, const int max_nbors, const int maxspecial, + const double cell_size, int &gpu_mode, FILE *screen, + double host_cut_ljsq, double host_cut_coulsq, + double *host_special_coul, const double qqrd2e, + const double cut_lj_innersq, const double cut_coul_innersq, + const double denom_lj, const double denom_coul, + double **epsilon, double **sigma, + const bool mix_arithmetic); +void crm_gpu_clear(); +int ** crm_gpu_compute_n(const int ago, const int inum, + const int nall, double **host_x, int *host_type, + double *sublo, double *subhi, tagint *tag, + int **nspecial, tagint **special, const bool eflag, + const bool vflag, const bool eatom, + const bool vatom, int &host_start, int **ilist, + int **jnum, const double cpu_time, bool &success, + double *host_q, double *boxlo, double *prd); +void crm_gpu_compute(const int ago, const int inum, const int nall, + double **host_x, int *host_type, int *ilist, int *numj, + int **firstneigh, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + const double cpu_time, bool &success, double *host_q, + const int nlocal, double *boxlo, double *prd); +double crm_gpu_bytes(); + +/* ---------------------------------------------------------------------- */ + +PairLJCharmmCoulCharmmGPU::PairLJCharmmCoulCharmmGPU(LAMMPS *lmp) : + PairLJCharmmCoulCharmm(lmp), gpu_mode(GPU_FORCE) +{ + reinitflag = 0; + cpu_time = 0.0; + GPU_EXTRA::gpu_ready(lmp->modify, lmp->error); +} + +/* ---------------------------------------------------------------------- + free all arrays +------------------------------------------------------------------------- */ + +PairLJCharmmCoulCharmmGPU::~PairLJCharmmCoulCharmmGPU() +{ + crm_gpu_clear(); +} + +/* ---------------------------------------------------------------------- */ + +void PairLJCharmmCoulCharmmGPU::compute(int eflag, int vflag) +{ + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + int nall = atom->nlocal + atom->nghost; + int inum, host_start; + + bool success = true; + int *ilist, *numneigh, **firstneigh; + if (gpu_mode != GPU_FORCE) { + inum = atom->nlocal; + firstneigh = crm_gpu_compute_n(neighbor->ago, inum, nall, atom->x, + atom->type, domain->sublo, domain->subhi, + atom->tag, atom->nspecial, atom->special, + eflag, vflag, eflag_atom, vflag_atom, + host_start, &ilist, &numneigh, cpu_time, + success, atom->q, domain->boxlo, + domain->prd); + } else { + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + crm_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, + ilist, numneigh, firstneigh, eflag, vflag, eflag_atom, + vflag_atom, host_start, cpu_time, success, atom->q, + atom->nlocal, domain->boxlo, domain->prd); + } + if (!success) + error->one(FLERR,"Insufficient memory on accelerator"); + + if (host_startq_flag) + error->all(FLERR, + "Pair style lj/charmm/coul/long/gpu requires atom attribute q"); + if (force->newton_pair) + error->all(FLERR, + "Cannot use newton pair with lj/charmm/coul/long/gpu pair style"); + + // Repeat cutsq calculation because done after call to init_style + + double cut; + for (int i = 1; i <= atom->ntypes; i++) { + for (int j = i; j <= atom->ntypes; j++) { + if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) + cut = init_one(i,j); + } + } + + cut_lj_innersq = cut_lj_inner * cut_lj_inner; + cut_coul_innersq = cut_coul_inner * cut_coul_inner; + cut_ljsq = cut_lj * cut_lj; + cut_coulsq = cut_coul * cut_coul; + cut_bothsq = MAX(cut_ljsq,cut_coulsq); + + denom_lj = (cut_ljsq-cut_lj_innersq) * (cut_ljsq-cut_lj_innersq) * + (cut_ljsq-cut_lj_innersq); + denom_lj = 1.0 / denom_lj; + + denom_coul = (cut_coulsq-cut_coul_innersq) * (cut_coulsq-cut_coul_innersq) * + (cut_coulsq-cut_coul_innersq); + denom_coul = 1.0 / denom_coul; + + double cell_size = sqrt(cut_bothsq) + neighbor->skin; + + int maxspecial=0; + if (atom->molecular) + maxspecial=atom->maxspecial; + + bool arithmetic = true; + for (int i = 1; i < atom->ntypes + 1; i++) + for (int j = i + 1; j < atom->ntypes + 1; j++) { + if (epsilon[i][j] != sqrt(epsilon[i][i] * epsilon[j][j])) + arithmetic = false; + if (sigma[i][j] != 0.5 * (sigma[i][i] + sigma[j][j])) + arithmetic = false; + } + + int mnf = 5e-2 * neighbor->oneatom; + int success = crm_gpu_init(atom->ntypes+1, cut_bothsq, lj1, lj2, lj3, lj4, + force->special_lj, atom->nlocal, + atom->nlocal+atom->nghost, mnf, maxspecial, + cell_size, gpu_mode, screen, cut_ljsq, + cut_coulsq, force->special_coul, force->qqrd2e, + cut_lj_innersq,cut_coul_innersq,denom_lj, + denom_coul,epsilon,sigma,arithmetic); + GPU_EXTRA::check_flag(success,error,world); + + if (gpu_mode == GPU_FORCE) { + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full = 1; + } +} + +/* ---------------------------------------------------------------------- */ + +double PairLJCharmmCoulCharmmGPU::memory_usage() +{ + double bytes = Pair::memory_usage(); + return bytes + crm_gpu_bytes(); +} + +/* ---------------------------------------------------------------------- */ + +void PairLJCharmmCoulCharmmGPU::cpu_compute(int start, int inum, int eflag, + int vflag, int *ilist, + int *numneigh, int **firstneigh) +{ + int i,j,ii,jj,jnum,itype,jtype; + double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; + double rsq,r2inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj; + double philj,switch1,switch2; + int *jlist; + + evdwl = ecoul = 0.0; + + double **x = atom->x; + double **f = atom->f; + double *q = atom->q; + int *type = atom->type; + double *special_coul = force->special_coul; + double *special_lj = force->special_lj; + double qqrd2e = force->qqrd2e; + + // loop over neighbors of my atoms + + for (ii = start; ii < inum; ii++) { + i = ilist[ii]; + qtmp = q[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + factor_coul = special_coul[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + + if (rsq < cut_bothsq) { + r2inv = 1.0/rsq; + + if (rsq < cut_coulsq) { + forcecoul = qqrd2e * qtmp*q[j]*sqrt(r2inv); + if (rsq > cut_coul_innersq) { + switch1 = (cut_coulsq-rsq) * (cut_coulsq-rsq) * + (cut_coulsq + 2.0*rsq - 3.0*cut_coul_innersq) * denom_coul; + forcecoul *= switch1; + } + } else forcecoul = 0.0; + + if (rsq < cut_ljsq) { + r6inv = r2inv*r2inv*r2inv; + jtype = type[j]; + forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); + if (rsq > cut_lj_innersq) { + switch1 = (cut_ljsq-rsq) * (cut_ljsq-rsq) * + (cut_ljsq + 2.0*rsq - 3.0*cut_lj_innersq) * denom_lj; + switch2 = 12.0*rsq * (cut_ljsq-rsq) * + (rsq-cut_lj_innersq) * denom_lj; + philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]); + forcelj = forcelj*switch1 + philj*switch2; + } + } else forcelj = 0.0; + + fpair = (factor_coul*forcecoul + factor_lj*forcelj) * r2inv; + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + + if (eflag) { + if (rsq < cut_coulsq) { + ecoul = qqrd2e * qtmp*q[j]*sqrt(r2inv); + if (rsq > cut_coul_innersq) { + switch1 = (cut_coulsq-rsq) * (cut_coulsq-rsq) * + (cut_coulsq + 2.0*rsq - 3.0*cut_coul_innersq) * + denom_coul; + ecoul *= switch1; + } + ecoul *= factor_coul; + } else ecoul = 0.0; + + if (rsq < cut_ljsq) { + evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]); + if (rsq > cut_lj_innersq) { + switch1 = (cut_ljsq-rsq) * (cut_ljsq-rsq) * + (cut_ljsq + 2.0*rsq - 3.0*cut_lj_innersq) * denom_lj; + evdwl *= switch1; + } + evdwl *= factor_lj; + } else evdwl = 0.0; + } + + if (evflag) ev_tally_full(i,evdwl,ecoul,fpair,delx,dely,delz); + } + } + } +} diff --git a/src/GPU/pair_lj_charmm_coul_charmm_gpu.h b/src/GPU/pair_lj_charmm_coul_charmm_gpu.h new file mode 100644 index 0000000000..d80730ca5c --- /dev/null +++ b/src/GPU/pair_lj_charmm_coul_charmm_gpu.h @@ -0,0 +1,62 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + 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 PAIR_CLASS + +PairStyle(lj/charmm/coul/charmm/gpu,PairLJCharmmCoulCharmmGPU) + +#else + +#ifndef LMP_PAIR_LJ_CHARMM_COUL_CHARMM_GPU_H +#define LMP_PAIR_LJ_CHARMM_COUL_CHARMM_GPU_H + +#include "pair_lj_charmm_coul_charmm.h" + +namespace LAMMPS_NS { + +class PairLJCharmmCoulCharmmGPU : public PairLJCharmmCoulCharmm { + public: + PairLJCharmmCoulCharmmGPU(LAMMPS *lmp); + ~PairLJCharmmCoulCharmmGPU(); + void cpu_compute(int, int, int, int, int *, int *, int **); + void compute(int, int); + void init_style(); + double memory_usage(); + + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + + private: + int gpu_mode; + double cpu_time; +}; + +} +#endif +#endif + +/* ERROR/WARNING messages: + +E: Insufficient memory on accelerator + +There is insufficient memory on one of the devices specified for the gpu +package + +E: Pair style lj/charmm/coul/long/gpu requires atom attribute q + +The atom style defined does not have this attribute. + +E: Cannot use newton pair with lj/charmm/coul/long/gpu pair style + +Self-explanatory. + +*/ diff --git a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp index b89e4d4574..9753404d5e 100644 --- a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp @@ -203,9 +203,10 @@ void PairLJCharmmCoulLongGPU::init_style() arithmetic = false; } + int mnf = 5e-2 * neighbor->oneatom; int success = crml_gpu_init(atom->ntypes+1, cut_bothsq, lj1, lj2, lj3, lj4, offset, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq, force->special_coul, force->qqrd2e, g_ewald, cut_lj_innersq,denom_lj,epsilon,sigma, diff --git a/src/GPU/pair_lj_class2_coul_long_gpu.cpp b/src/GPU/pair_lj_class2_coul_long_gpu.cpp index 50183196f8..3fc6195fa8 100644 --- a/src/GPU/pair_lj_class2_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_class2_coul_long_gpu.cpp @@ -188,9 +188,10 @@ void PairLJClass2CoulLongGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = c2cl_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, offset, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq, force->special_coul, force->qqrd2e, g_ewald); GPU_EXTRA::check_flag(success,error,world); diff --git a/src/GPU/pair_lj_class2_gpu.cpp b/src/GPU/pair_lj_class2_gpu.cpp index 55fdc2d43d..cf8158ce5f 100644 --- a/src/GPU/pair_lj_class2_gpu.cpp +++ b/src/GPU/pair_lj_class2_gpu.cpp @@ -157,9 +157,10 @@ void PairLJClass2GPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = lj96_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, offset, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen); GPU_EXTRA::check_flag(success,error,world); diff --git a/src/GPU/pair_lj_cubic_gpu.cpp b/src/GPU/pair_lj_cubic_gpu.cpp index 35062a5d71..a0dd9498c6 100644 --- a/src/GPU/pair_lj_cubic_gpu.cpp +++ b/src/GPU/pair_lj_cubic_gpu.cpp @@ -52,18 +52,18 @@ int ljcb_gpu_init(const int ntypes, double **cutsq, double **cut_inner_sq, const double cell_size, int &gpu_mode, FILE *screen); void ljcb_gpu_clear(); -int ** ljcb_gpu_compute_n(const int ago, const int inum, - const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, tagint *tag, int **nspecial, - tagint **special, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - int **ilist, int **jnum, - const double cpu_time, bool &success); +int ** ljcb_gpu_compute_n(const int ago, const int inum, const int nall, + double **host_x, int *host_type, double *sublo, + double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + int **ilist, int **jnum, const double cpu_time, + bool &success); void ljcb_gpu_compute(const int ago, const int inum, const int nall, - double **host_x, int *host_type, int *ilist, int *numj, - int **firstneigh, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - const double cpu_time, bool &success); + double **host_x, int *host_type, int *ilist, int *numj, + int **firstneigh, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + const double cpu_time, bool &success); double ljcb_gpu_bytes(); /* ---------------------------------------------------------------------- */ @@ -165,10 +165,11 @@ void PairLJCubicGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = ljcb_gpu_init(atom->ntypes+1, cutsq, cut_inner_sq, cut_inner, sigma, epsilon, lj1, lj2, lj3, lj4, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen); GPU_EXTRA::check_flag(success,error,world); diff --git a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp index e4823a3ea4..7932a352b3 100644 --- a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp @@ -48,16 +48,16 @@ int ljc_gpu_init(const int ntypes, double **cutsq, double **host_lj1, double **host_cut_ljsq, double **host_cut_coulsq, double *host_special_coul, const double qqrd2e); void ljc_gpu_clear(); -int ** ljc_gpu_compute_n(const int ago, const int inum, - const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, tagint *tag, int **nspecial, +int ** ljc_gpu_compute_n(const int ago, const int inum, const int nall, + double **host_x, int *host_type, double *sublo, + double *subhi, tagint *tag, int **nspecial, tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success, double *host_q, double *boxlo, double *prd); void ljc_gpu_compute(const int ago, const int inum, - const int nall, double **host_x, int *host_type, + const int nall, double **host_x, int *host_type, int *ilist, int *numj, int **firstneigh, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, const double cpu_time, @@ -168,9 +168,10 @@ void PairLJCutCoulCutGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = ljc_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, offset, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq, force->special_coul, force->qqrd2e); GPU_EXTRA::check_flag(success,error,world); diff --git a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp index 1f7ae9af01..eb8e2c9c7f 100644 --- a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp @@ -41,17 +41,17 @@ using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition int ljcd_gpu_init(const int ntypes, double **cutsq, double **host_lj1, - double **host_lj2, double **host_lj3, double **host_lj4, - double **offset, double *special_lj, const int nlocal, - const int nall, const int max_nbors, const int maxspecial, - const double cell_size, int &gpu_mode, FILE *screen, - double **host_cut_ljsq, double **host_cut_coulsq, - double *host_special_coul, const double qqrd2e, - const double kappa); + double **host_lj2, double **host_lj3, double **host_lj4, + double **offset, double *special_lj, const int nlocal, + const int nall, const int max_nbors, const int maxspecial, + const double cell_size, int &gpu_mode, FILE *screen, + double **host_cut_ljsq, double **host_cut_coulsq, + double *host_special_coul, const double qqrd2e, + const double kappa); void ljcd_gpu_clear(); int ** ljcd_gpu_compute_n(const int ago, const int inum, const int nall, - double **host_x, int *host_type, - double *sublo, double *subhi, tagint *tag, int **nspecial, + double **host_x, int *host_type, double *sublo, + double *subhi, tagint *tag, int **nspecial, tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, @@ -170,9 +170,10 @@ void PairLJCutCoulDebyeGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = ljcd_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, offset, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq, force->special_coul, force->qqrd2e, kappa); diff --git a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp index 6c25412ae8..e071245a56 100644 --- a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp @@ -59,9 +59,9 @@ int ljd_gpu_init(const int ntypes, double **cutsq, double **host_lj1, const double e_shift, const double f_shift, const double alpha); void ljd_gpu_clear(); -int ** ljd_gpu_compute_n(const int ago, const int inum, - const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, tagint *tag, int **nspecial, +int ** ljd_gpu_compute_n(const int ago, const int inum, const int nall, + double **host_x, int *host_type, double *sublo, + double *subhi, tagint *tag, int **nspecial, tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, @@ -185,9 +185,10 @@ void PairLJCutCoulDSFGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = ljd_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, offset, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq, force->special_coul, force->qqrd2e, e_shift, f_shift, alpha); diff --git a/src/GPU/pair_lj_cut_coul_long_gpu.cpp b/src/GPU/pair_lj_cut_coul_long_gpu.cpp index 50776de795..cff48afd1e 100644 --- a/src/GPU/pair_lj_cut_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_long_gpu.cpp @@ -58,8 +58,8 @@ int ljcl_gpu_init(const int ntypes, double **cutsq, double **host_lj1, double *host_special_coul, const double qqrd2e, const double g_ewald); void ljcl_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1, - double **host_lj2, double **host_lj3, double **host_lj4, - double **offset, double **host_lj_cutsq); + double **host_lj2, double **host_lj3, double **host_lj4, + double **offset, double **host_lj_cutsq); void ljcl_gpu_clear(); int ** ljcl_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x, int *host_type, @@ -193,9 +193,10 @@ void PairLJCutCoulLongGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = ljcl_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, offset, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq, force->special_coul, force->qqrd2e, g_ewald); GPU_EXTRA::check_flag(success,error,world); diff --git a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp index 33ba418533..d686ea4d88 100644 --- a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp @@ -48,15 +48,17 @@ int ljcm_gpu_init(const int ntypes, double **cutsq, double **host_lj1, const int nall, const int max_nbors, const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen, double **host_cut_ljsq, double host_cut_coulsq, - double *host_special_coul, const int order, const double qqrd2e); + double *host_special_coul, const int order, + const double qqrd2e); void ljcm_gpu_clear(); -int ** ljcm_gpu_compute_n(const int ago, const int inum, - const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, tagint *tag, int **nspecial, +int ** ljcm_gpu_compute_n(const int ago, const int inum, const int nall, + double **host_x, int *host_type, double *sublo, + double *subhi, tagint *tag, int **nspecial, tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, - bool &success, double *host_q, double *boxlo, double *prd); + bool &success, double *host_q, double *boxlo, + double *prd); void ljcm_gpu_compute(const int ago, const int inum, const int nall, double **host_x, int *host_type, int *ilist, int *numj, int **firstneigh, const bool eflag, const bool vflag, @@ -177,12 +179,13 @@ void PairLJCutCoulMSMGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = ljcm_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, force->kspace->get_gcons(), force->kspace->get_dgcons(), offset, force->special_lj, atom->nlocal, atom->nlocal+atom->nghost, - 300, maxspecial, cell_size, gpu_mode, screen, + mnf, maxspecial, cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq, force->special_coul, force->kspace->order, force->qqrd2e); GPU_EXTRA::check_flag(success,error,world); diff --git a/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp b/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp index ae93cd9010..16eef6e8e8 100644 --- a/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp @@ -173,9 +173,10 @@ void PairLJCutDipoleCutGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = dpl_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, offset, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq, force->special_coul, force->qqrd2e); GPU_EXTRA::check_flag(success,error,world); diff --git a/src/GPU/pair_lj_cut_dipole_long_gpu.cpp b/src/GPU/pair_lj_cut_dipole_long_gpu.cpp index 8e7d5baddc..b7c29cedb8 100644 --- a/src/GPU/pair_lj_cut_dipole_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_dipole_long_gpu.cpp @@ -52,29 +52,30 @@ using namespace MathConst; // External functions from cuda library for atom decomposition int dplj_gpu_init(const int ntypes, double **cutsq, double **host_lj1, - double **host_lj2, double **host_lj3, double **host_lj4, - double **offset, double *special_lj, const int nlocal, - const int nall, const int max_nbors, const int maxspecial, - const double cell_size, int &gpu_mode, FILE *screen, - double **host_cut_ljsq, const double host_cut_coulsq, - double *host_special_coul, const double qqrd2e, const double g_ewald); + double **host_lj2, double **host_lj3, double **host_lj4, + double **offset, double *special_lj, const int nlocal, + const int nall, const int max_nbors, const int maxspecial, + const double cell_size, int &gpu_mode, FILE *screen, + double **host_cut_ljsq, const double host_cut_coulsq, + double *host_special_coul, const double qqrd2e, + const double g_ewald); void dplj_gpu_clear(); int ** dplj_gpu_compute_n(const int ago, const int inum, - const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, tagint *tag, - int **nspecial, tagint **special, const bool eflag, - const bool vflag, const bool eatom, const bool vatom, - int &host_start, int **ilist, int **jnum, - const double cpu_time, bool &success, - double *host_q, double **host_mu, - double *boxlo, double *prd); + const int nall, double **host_x, int *host_type, + double *sublo, double *subhi, tagint *tag, + int **nspecial, tagint **special, const bool eflag, + const bool vflag, const bool eatom, const bool vatom, + int &host_start, int **ilist, int **jnum, + const double cpu_time, bool &success, + double *host_q, double **host_mu, + double *boxlo, double *prd); void dplj_gpu_compute(const int ago, const int inum, - const int nall, double **host_x, int *host_type, - int *ilist, int *numj, int **firstneigh, - const bool eflag, const bool vflag, const bool eatom, - const bool vatom, int &host_start, const double cpu_time, - bool &success, double *host_q, double **host_mu, - const int nlocal, double *boxlo, double *prd); + const int nall, double **host_x, int *host_type, + int *ilist, int *numj, int **firstneigh, + const bool eflag, const bool vflag, const bool eatom, + const bool vatom, int &host_start, const double cpu_time, + bool &success, double *host_q, double **host_mu, + const int nlocal, double *boxlo, double *prd); double dplj_gpu_bytes(); /* ---------------------------------------------------------------------- */ @@ -196,9 +197,10 @@ void PairLJCutDipoleLongGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = dplj_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, offset, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq, force->special_coul, force->qqrd2e, g_ewald); GPU_EXTRA::check_flag(success,error,world); diff --git a/src/GPU/pair_lj_cut_gpu.cpp b/src/GPU/pair_lj_cut_gpu.cpp index 2b2773b920..edd2a7feb0 100644 --- a/src/GPU/pair_lj_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_gpu.cpp @@ -47,13 +47,13 @@ int ljl_gpu_init(const int ntypes, double **cutsq, double **host_lj1, const double cell_size, int &gpu_mode, FILE *screen); void ljl_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1, - double **host_lj2, double **host_lj3, double **host_lj4, - double **offset); + double **host_lj2, double **host_lj3, double **host_lj4, + double **offset); void ljl_gpu_clear(); -int ** ljl_gpu_compute_n(const int ago, const int inum, - const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, tagint *tag, int **nspecial, +int ** ljl_gpu_compute_n(const int ago, const int inum, const int nall, + double **host_x, int *host_type, double *sublo, + double *subhi, tagint *tag, int **nspecial, tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, @@ -164,9 +164,10 @@ void PairLJCutGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = ljl_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, offset, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen); GPU_EXTRA::check_flag(success,error,world); diff --git a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp index 3e852513b2..9584c6f68a 100644 --- a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp @@ -229,10 +229,11 @@ void PairLJCutTIP4PLongGPU::init_style() error->warning(FLERR,"Increasing communication cutoff for TIP4P GPU style"); } + int mnf = 5e-2 * neighbor->oneatom; int success = ljtip4p_long_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, offset, force->special_lj, atom->nlocal, typeH, typeO, alpha, qdist, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq, cut_coulsqplus, force->special_coul, force->qqrd2e, diff --git a/src/GPU/pair_lj_expand_coul_long_gpu.cpp b/src/GPU/pair_lj_expand_coul_long_gpu.cpp index 533f9d9070..da0c720c74 100644 --- a/src/GPU/pair_lj_expand_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_expand_coul_long_gpu.cpp @@ -50,31 +50,31 @@ using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition int ljecl_gpu_init(const int ntypes, double **cutsq, double **host_lj1, - double **host_lj2, double **host_lj3, double **host_lj4, - double **offset, double **shift, double *special_lj, const int nlocal, - const int nall, const int max_nbors, const int maxspecial, - const double cell_size, int &gpu_mode, FILE *screen, - double **host_cut_ljsq, double host_cut_coulsq, - double *host_special_coul, const double qqrd2e, - const double g_ewald); + double **host_lj2, double **host_lj3, double **host_lj4, + double **offset, double **shift, double *special_lj, + const int nlocal, const int nall, const int max_nbors, + const int maxspecial, const double cell_size, + int &gpu_mode, FILE *screen, double **host_cut_ljsq, + double host_cut_coulsq, double *host_special_coul, + const double qqrd2e, const double g_ewald); int ljecl_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1, - double **host_lj2, double **host_lj3, double **host_lj4, - double **offset, double **shift, double **host_lj_cutsq); + double **host_lj2, double **host_lj3, double **host_lj4, + double **offset, double **shift, double **host_lj_cutsq); void ljecl_gpu_clear(); int ** ljecl_gpu_compute_n(const int ago, const int inum, - const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, tagint *tag, - int **nspecial, tagint **special, const bool eflag, - const bool vflag, const bool eatom, const bool vatom, - int &host_start, int **ilist, int **jnum, - const double cpu_time, bool &success, double *host_q, - double *boxlo, double *prd); + const int nall, double **host_x, int *host_type, + double *sublo, double *subhi, tagint *tag, + int **nspecial, tagint **special, const bool eflag, + const bool vflag, const bool eatom, const bool vatom, + int &host_start, int **ilist, int **jnum, + const double cpu_time, bool &success, double *host_q, + double *boxlo, double *prd); void ljecl_gpu_compute(const int ago, const int inum, const int nall, - double **host_x, int *host_type, int *ilist, int *numj, - int **firstneigh, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - const double cpu_time, bool &success, double *host_q, - const int nlocal, double *boxlo, double *prd); + double **host_x, int *host_type, int *ilist, int *numj, + int **firstneigh, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + const double cpu_time, bool &success, double *host_q, + const int nlocal, double *boxlo, double *prd); double ljecl_gpu_bytes(); /* ---------------------------------------------------------------------- */ @@ -193,9 +193,10 @@ void PairLJExpandCoulLongGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = ljecl_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, offset, shift, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq, force->special_coul, force->qqrd2e, g_ewald); GPU_EXTRA::check_flag(success,error,world); diff --git a/src/GPU/pair_lj_expand_gpu.cpp b/src/GPU/pair_lj_expand_gpu.cpp index d3745dce56..0e86e41255 100644 --- a/src/GPU/pair_lj_expand_gpu.cpp +++ b/src/GPU/pair_lj_expand_gpu.cpp @@ -47,8 +47,8 @@ int lje_gpu_init(const int ntypes, double **cutsq, double **host_lj1, const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen); void lje_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1, - double **host_lj2, double **host_lj3, double **host_lj4, - double **offset, double **shift); + double **host_lj2, double **host_lj3, double **host_lj4, + double **offset, double **shift); void lje_gpu_clear(); int ** lje_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x, int *host_type, double *sublo, @@ -161,9 +161,10 @@ void PairLJExpandGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = lje_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, offset, shift, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen); GPU_EXTRA::check_flag(success,error,world); diff --git a/src/GPU/pair_lj_gromacs_gpu.cpp b/src/GPU/pair_lj_gromacs_gpu.cpp index 1bffbcd0b9..a605ebd6c4 100644 --- a/src/GPU/pair_lj_gromacs_gpu.cpp +++ b/src/GPU/pair_lj_gromacs_gpu.cpp @@ -43,16 +43,17 @@ using namespace LAMMPS_NS; int ljgrm_gpu_init(const int ntypes, double **cutsq, double **host_lj1, double **host_lj2, double **host_lj3, double **host_lj4, - double *special_lj, const int inum, - const int nall, const int max_nbors, const int maxspecial, + double *special_lj, const int inum, const int nall, + const int max_nbors, const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen, - double **host_ljsw1, double **host_ljsw2, double **host_ljsw3, - double **host_ljsw4, double **host_ljsw5, - double **cut_inner, double **cut_innersq); + double **host_ljsw1, double **host_ljsw2, + double **host_ljsw3, double **host_ljsw4, + double **host_ljsw5, double **cut_inner, + double **cut_innersq); void ljgrm_gpu_clear(); -int ** ljgrm_gpu_compute_n(const int ago, const int inum_full, - const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, tagint *tag, int **nspecial, +int ** ljgrm_gpu_compute_n(const int ago, const int inum_full, const int nall, + double **host_x, int *host_type, double *sublo, + double *subhi, tagint *tag, int **nspecial, tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, @@ -164,9 +165,10 @@ void PairLJGromacsGPU::init_style() if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = ljgrm_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen, ljsw1, ljsw2, ljsw3, ljsw4, ljsw5, cut_inner, cut_inner_sq); GPU_EXTRA::check_flag(success,error,world); diff --git a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp b/src/GPU/pair_lj_sdk_coul_long_gpu.cpp index a3ba87c82e..df2310e904 100644 --- a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_sdk_coul_long_gpu.cpp @@ -197,9 +197,10 @@ void PairLJSDKCoulLongGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = sdkl_gpu_init(atom->ntypes+1, cutsq, lj_type, lj1, lj2, lj3, lj4, offset, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq, force->special_coul, force->qqrd2e, g_ewald); diff --git a/src/GPU/pair_lj_sdk_gpu.cpp b/src/GPU/pair_lj_sdk_gpu.cpp index baf341c25a..5a1960e4c8 100644 --- a/src/GPU/pair_lj_sdk_gpu.cpp +++ b/src/GPU/pair_lj_sdk_gpu.cpp @@ -166,9 +166,10 @@ void PairLJSDKGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = sdk_gpu_init(atom->ntypes+1,cutsq,lj_type,lj1,lj2,lj3,lj4, offset, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen); GPU_EXTRA::check_flag(success,error,world); diff --git a/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp b/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp index 6f0ebc58b7..470c2f049e 100644 --- a/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp +++ b/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp @@ -48,21 +48,21 @@ int dplsf_gpu_init(const int ntypes, double **cutsq, double **host_lj1, double **host_cut_ljsq, double **host_cut_coulsq, double *host_special_coul, const double qqrd2e); void dplsf_gpu_clear(); -int ** dplsf_gpu_compute_n(const int ago, const int inum, - const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, tagint *tag, int **nspecial, +int ** dplsf_gpu_compute_n(const int ago, const int inum, const int nall, + double **host_x, int *host_type, double *sublo, + double *subhi, tagint *tag, int **nspecial, tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success, double *host_q, double **host_mu, double *boxlo, double *prd); -void dplsf_gpu_compute(const int ago, const int inum, - const int nall, double **host_x, int *host_type, - int *ilist, int *numj, int **firstneigh, - const bool eflag, const bool vflag, const bool eatom, - const bool vatom, int &host_start, const double cpu_time, - bool &success, double *host_q, double **host_mu, const int nlocal, - double *boxlo, double *prd); +void dplsf_gpu_compute(const int ago, const int inum, const int nall, + double **host_x, int *host_type, int *ilist, int *numj, + int **firstneigh, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + const double cpu_time, bool &success, double *host_q, + double **host_mu, const int nlocal, double *boxlo, + double *prd); double dplsf_gpu_bytes(); /* ---------------------------------------------------------------------- */ @@ -172,9 +172,10 @@ void PairLJSFDipoleSFGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = dplsf_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq, force->special_coul, force->qqrd2e); GPU_EXTRA::check_flag(success,error,world); diff --git a/src/GPU/pair_mie_cut_gpu.cpp b/src/GPU/pair_mie_cut_gpu.cpp index e9e6eedde8..05e92909da 100644 --- a/src/GPU/pair_mie_cut_gpu.cpp +++ b/src/GPU/pair_mie_cut_gpu.cpp @@ -47,9 +47,9 @@ int mie_gpu_init(const int ntypes, double **cutsq, double **host_mie1, const int nall, const int max_nbors, const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen); void mie_gpu_clear(); -int ** mie_gpu_compute_n(const int ago, const int inum, - const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, tagint *tag, int **nspecial, +int ** mie_gpu_compute_n(const int ago, const int inum, const int nall, + double **host_x, int *host_type, double *sublo, + double *subhi, tagint *tag, int **nspecial, tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, @@ -161,9 +161,10 @@ void PairMIECutGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = mie_gpu_init(atom->ntypes+1, cutsq, mie1, mie2, mie3, mie4, gamA, gamR, offset, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen); GPU_EXTRA::check_flag(success,error,world); diff --git a/src/GPU/pair_morse_gpu.cpp b/src/GPU/pair_morse_gpu.cpp index 75ca5627ba..d929c76930 100644 --- a/src/GPU/pair_morse_gpu.cpp +++ b/src/GPU/pair_morse_gpu.cpp @@ -46,9 +46,9 @@ int mor_gpu_init(const int ntypes, double **cutsq, double **host_morse1, const int nall, const int max_nbors, const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen); void mor_gpu_clear(); -int ** mor_gpu_compute_n(const int ago, const int inum, - const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, tagint *tag, int **nspecial, +int ** mor_gpu_compute_n(const int ago, const int inum, const int nall, + double **host_x, int *host_type, double *sublo, + double *subhi, tagint *tag, int **nspecial, tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, @@ -157,9 +157,10 @@ void PairMorseGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = mor_gpu_init(atom->ntypes+1, cutsq, morse1, r0, alpha, d0, offset, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen); GPU_EXTRA::check_flag(success,error,world); diff --git a/src/GPU/pair_resquared_gpu.cpp b/src/GPU/pair_resquared_gpu.cpp index b6c212da6f..c816ad9166 100644 --- a/src/GPU/pair_resquared_gpu.cpp +++ b/src/GPU/pair_resquared_gpu.cpp @@ -44,16 +44,16 @@ using namespace LAMMPS_NS; int re_gpu_init(const int ntypes, double **shape, double **well, double **cutsq, double **sigma, double **epsilon, - int **form, double **host_lj1, - double **host_lj2, double **host_lj3, double **host_lj4, - double **offset, double *special_lj, const int nlocal, - const int nall, const int max_nbors, const int maxspecial, - const double cell_size, int &gpu_mode, FILE *screen); + int **form, double **host_lj1, double **host_lj2, + double **host_lj3, double **host_lj4, double **offset, + double *special_lj, const int nlocal, const int nall, + const int max_nbors, const int maxspecial, + const double cell_size, int &gpu_mode, FILE *screen); void re_gpu_clear(); int ** re_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x, int *host_type, double *sublo, - double *subhi, tagint *tag, int **nspecial, tagint **special, - const bool eflag, const bool vflag, + double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success, double **host_quat); @@ -205,10 +205,11 @@ void PairRESquaredGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = re_gpu_init(atom->ntypes+1, shape1, well, cutsq, sigma, epsilon, form, lj1, lj2, lj3, lj4, offset, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen); GPU_EXTRA::check_flag(success,error,world); diff --git a/src/GPU/pair_soft_gpu.cpp b/src/GPU/pair_soft_gpu.cpp index c9eb55157a..5a3ad0c577 100644 --- a/src/GPU/pair_soft_gpu.cpp +++ b/src/GPU/pair_soft_gpu.cpp @@ -48,13 +48,13 @@ int soft_gpu_init(const int ntypes, double **cutsq, double **prefactor, void soft_gpu_reinit(const int ntypes, double **cutsq, double **host_prefactor, double **host_cut); void soft_gpu_clear(); -int ** soft_gpu_compute_n(const int ago, const int inum, - const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, tagint *tag, int **nspecial, - tagint **special, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - int **ilist, int **jnum, - const double cpu_time, bool &success); +int ** soft_gpu_compute_n(const int ago, const int inum, const int nall, + double **host_x, int *host_type, double *sublo, + double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + int **ilist, int **jnum, + const double cpu_time, bool &success); void soft_gpu_compute(const int ago, const int inum, const int nall, double **host_x, int *host_type, int *ilist, int *numj, int **firstneigh, const bool eflag, const bool vflag, @@ -162,9 +162,10 @@ void PairSoftGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = soft_gpu_init(atom->ntypes+1, cutsq, prefactor, cut, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen); GPU_EXTRA::check_flag(success,error,world); diff --git a/src/GPU/pair_sw_gpu.cpp b/src/GPU/pair_sw_gpu.cpp index 3d851121e0..7bfbe2810f 100644 --- a/src/GPU/pair_sw_gpu.cpp +++ b/src/GPU/pair_sw_gpu.cpp @@ -38,31 +38,27 @@ using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition -int sw_gpu_init(const int ntypes, const int inum, const int nall, const int max_nbors, - const double cell_size, int &gpu_mode, FILE *screen, - int* host_map, const int nelements, int*** host_elem2param, const int nparams, - const double* sw_epsilon, const double* sw_sigma, - const double* sw_lambda, const double* sw_gamma, - const double* sw_costheta, const double* sw_biga, - const double* sw_bigb, const double* sw_powerp, - const double* sw_powerq, const double* sw_cut, - const double* sw_cutsq); +int sw_gpu_init(const int ntypes, const int inum, const int nall, + const int max_nbors, const double cell_size, int &gpu_mode, + FILE *screen, double **ncutsq, double **ncut, double **sigma, + double **powerp, double **powerq, double **sigma_gamma, + double **c1, double **c2, double **c3,double **c4, + double **c5, double **c6, double ***lambda_epsilon, + double ***costheta, const int *map, int ***e2param); void sw_gpu_clear(); -int ** sw_gpu_compute_n(const int ago, const int inum, - const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, tagint *tag, int **nspecial, +int ** sw_gpu_compute_n(const int ago, const int inum, const int nall, + double **host_x, int *host_type, double *sublo, + double *subhi, tagint *tag, int **nspecial, tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success); -void sw_gpu_compute(const int ago, const int nloc, const int nall, const int ln, - double **host_x, int *host_type, int *ilist, int *numj, - int **firstneigh, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - const double cpu_time, bool &success); +void sw_gpu_compute(const int ago, const int nloc, const int nall, + const int ln, double **host_x, int *host_type, int *ilist, + int *numj, int **firstneigh, const bool eflag, + const bool vflag, const bool eatom, const bool vatom, + int &host_start, const double cpu_time, bool &success); double sw_gpu_bytes(); -extern double lmp_gpu_forces(double **f, double **tor, double *eatom, - double **vatom, double *virial, double &ecoul); #define MAXLINE 1024 #define DELTA 4 @@ -159,55 +155,84 @@ void PairSWGPU::init_style() if (force->newton_pair != 0) error->all(FLERR,"Pair style sw/gpu requires newton pair off"); - double *epsilon, *sigma, *lambda, *gamma; - double *biga, *bigb, *powerp, *powerq; - double *_cut, *_cutsq, *costheta; - epsilon = sigma = lambda = gamma = nullptr; - biga = bigb = powerp = powerq = nullptr; - _cut = _cutsq = costheta = nullptr; + double **c1, **c2, **c3, **c4, **c5, **c6; + double **ncutsq, **ncut, **sigma, **powerp, **powerq, **sigma_gamma; + double ***lambda_epsilon, ***costheta; + c1 = c2 = c3 = c4 = c5 = c6 = nullptr; + ncutsq = ncut = sigma = powerp = powerq = sigma_gamma = nullptr; + lambda_epsilon = costheta = nullptr; - memory->create(epsilon,nparams,"pair:epsilon"); - memory->create(sigma,nparams,"pair:sigma"); - memory->create(lambda,nparams,"pair:lambda"); - memory->create(gamma,nparams,"pair:gamma"); - memory->create(biga,nparams,"pair:biga"); - memory->create(bigb,nparams,"pair:bigb"); - memory->create(powerp,nparams,"pair:powerp"); - memory->create(powerq,nparams,"pair:powerq"); - memory->create(_cut,nparams,"pair:_cut"); - memory->create(_cutsq,nparams,"pair:_cutsq"); - memory->create(costheta,nparams,"pair:costheta"); + const int tp1 = atom->ntypes + 1; - for (int i = 0; i < nparams; i++) { - epsilon[i] = params[i].epsilon; - sigma[i] = params[i].sigma; - lambda[i] = params[i].lambda; - gamma[i] = params[i].gamma; - biga[i] = params[i].biga; - bigb[i] = params[i].bigb; - powerp[i] = params[i].powerp; - powerq[i] = params[i].powerq; - _cut[i] = params[i].cut; - _cutsq[i] = params[i].cutsq; - costheta[i] = params[i].costheta; + memory->create(ncutsq, tp1, tp1, "pair:ncutsq"); + memory->create(ncut, tp1, tp1, "pair:ncut"); + memory->create(sigma, tp1, tp1, "pair:sigma"); + memory->create(powerp, tp1, tp1, "pair:powerp"); + memory->create(powerq, tp1, tp1, "pair:powerq"); + memory->create(sigma_gamma, tp1, tp1, "pair:sigma_gamma"); + memory->create(c1, tp1, tp1, "pair:c1"); + memory->create(c2, tp1, tp1, "pair:c2"); + memory->create(c3, tp1, tp1, "pair:c3"); + memory->create(c4, tp1, tp1, "pair:c4"); + memory->create(c5, tp1, tp1, "pair:c5"); + memory->create(c6, tp1, tp1, "pair:c6"); + memory->create(lambda_epsilon, tp1, tp1, tp1, "pair:lambda_epsilon"); + memory->create(costheta, tp1, tp1, tp1, "pair:costheta"); + + for (int ii = 1; ii < tp1; ii++) { + int i = map[ii]; + for (int jj = 1; jj < tp1; jj++) { + int j = map[jj]; + if (i < 0 || j < 0) + continue; + else { + int ijparam = elem2param[i][j][j]; + ncutsq[ii][jj] = params[ijparam].cutsq; + ncut[ii][jj] = params[ijparam].cut; + sigma[ii][jj] = params[ijparam].sigma; + powerp[ii][jj] = params[ijparam].powerp; + powerq[ii][jj] = params[ijparam].powerq; + sigma_gamma[ii][jj] = params[ijparam].sigma_gamma; + c1[ii][jj] = params[ijparam].c1; + c2[ii][jj] = params[ijparam].c2; + c3[ii][jj] = params[ijparam].c3; + c4[ii][jj] = params[ijparam].c4; + c5[ii][jj] = params[ijparam].c5; + c6[ii][jj] = params[ijparam].c6; + } + + for (int kk = 1; kk < tp1; kk++) { + int k = map[kk]; + if (k < 0) + continue; + else { + int ijkparam = elem2param[i][j][k]; + costheta[ii][jj][kk] = params[ijkparam].costheta; + lambda_epsilon[ii][jj][kk] = params[ijkparam].lambda_epsilon; + } + } + } } - int success = sw_gpu_init(atom->ntypes+1, atom->nlocal, atom->nlocal+atom->nghost, 300, - cell_size, gpu_mode, screen, map, nelements, - elem2param, nparams, epsilon, - sigma, lambda, gamma, costheta, biga, bigb, - powerp, powerq, _cut, _cutsq); + int mnf = 5e-2 * neighbor->oneatom; + int success = sw_gpu_init(tp1, atom->nlocal, atom->nlocal+atom->nghost, mnf, + cell_size, gpu_mode, screen, ncutsq, ncut, sigma, + powerp, powerq, sigma_gamma, c1, c2, c3, c4, c5, + c6, lambda_epsilon, costheta, map, elem2param); - memory->destroy(epsilon); + memory->destroy(ncutsq); + memory->destroy(ncut); memory->destroy(sigma); - memory->destroy(lambda); - memory->destroy(gamma); - memory->destroy(biga); - memory->destroy(bigb); memory->destroy(powerp); memory->destroy(powerq); - memory->destroy(_cut); - memory->destroy(_cutsq); + memory->destroy(sigma_gamma); + memory->destroy(c1); + memory->destroy(c2); + memory->destroy(c3); + memory->destroy(c4); + memory->destroy(c5); + memory->destroy(c6); + memory->destroy(lambda_epsilon); memory->destroy(costheta); GPU_EXTRA::check_flag(success,error,world); @@ -218,7 +243,6 @@ void PairSWGPU::init_style() neighbor->requests[irequest]->full = 1; neighbor->requests[irequest]->ghost = 1; } - if (comm->cutghostuser < (2.0*cutmax + neighbor->skin)) { comm->cutghostuser=2.0*cutmax + neighbor->skin; if (comm->me == 0) diff --git a/src/GPU/pair_table_gpu.cpp b/src/GPU/pair_table_gpu.cpp index e3cb740e0e..05b76d9adb 100644 --- a/src/GPU/pair_table_gpu.cpp +++ b/src/GPU/pair_table_gpu.cpp @@ -231,9 +231,10 @@ void PairTableGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = table_gpu_init(atom->ntypes+1, cutsq, table_coeffs, table_data, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen, tabstyle, ntables, tablength); GPU_EXTRA::check_flag(success,error,world); @@ -243,7 +244,6 @@ void PairTableGPU::init_style() neighbor->requests[irequest]->half = 0; neighbor->requests[irequest]->full = 1; } - memory->destroy(table_coeffs); memory->destroy(table_data); } diff --git a/src/GPU/pair_tersoff_gpu.cpp b/src/GPU/pair_tersoff_gpu.cpp index 8758150956..e675ba6903 100644 --- a/src/GPU/pair_tersoff_gpu.cpp +++ b/src/GPU/pair_tersoff_gpu.cpp @@ -66,8 +66,6 @@ void tersoff_gpu_compute(const int ago, const int nlocal, const int nall, const bool vflag, const bool eatom, const bool vatom, int &host_start, const double cpu_time, bool &success); double tersoff_gpu_bytes(); -extern double lmp_gpu_forces(double **f, double **tor, double *eatom, - double **vatom, double *virial, double &ecoul); #define MAXLINE 1024 #define DELTA 4 @@ -216,8 +214,9 @@ void PairTersoffGPU::init_style() _cutsq[i] = params[i].cutsq; } + int mnf = 5e-2 * neighbor->oneatom; int success = tersoff_gpu_init(atom->ntypes+1, atom->nlocal, - atom->nlocal+atom->nghost, 300, + atom->nlocal+atom->nghost, mnf, cell_size, gpu_mode, screen, map, nelements, elem2param, nparams, lam1, lam2, lam3, powermint, biga, bigb, bigr, bigd, @@ -252,7 +251,6 @@ void PairTersoffGPU::init_style() neighbor->requests[irequest]->full = 1; neighbor->requests[irequest]->ghost = 1; } - if (comm->cutghostuser < (2.0*cutmax + neighbor->skin)) { comm->cutghostuser = 2.0*cutmax + neighbor->skin; if (comm->me == 0) diff --git a/src/GPU/pair_tersoff_mod_gpu.cpp b/src/GPU/pair_tersoff_mod_gpu.cpp index 71734c1c09..98a7248c1f 100644 --- a/src/GPU/pair_tersoff_mod_gpu.cpp +++ b/src/GPU/pair_tersoff_mod_gpu.cpp @@ -43,9 +43,10 @@ int tersoff_mod_gpu_init(const int ntypes, const int inum, const int nall, int* host_map, const int nelements, int*** host_elem2param, const int nparams, const double* ts_lam1, const double* ts_lam2, const double* ts_lam3, const double* ts_powermint, const double* ts_biga, const double* ts_bigb, - const double* ts_bigr, const double* ts_bigd, const double* ts_c1, const double* ts_c2, - const double* ts_c3, const double* ts_c4, const double* ts_c5, const double* ts_h, - const double* ts_beta, const double* ts_powern, const double* ts_powern_del, + const double* ts_bigr, const double* ts_bigd, const double* ts_c1, + const double* ts_c2, const double* ts_c3, const double* ts_c4, + const double* ts_c5, const double* ts_h, const double* ts_beta, + const double* ts_powern, const double* ts_powern_del, const double* ts_ca1, const double* ts_cutsq); void tersoff_mod_gpu_clear(); int ** tersoff_mod_gpu_compute_n(const int ago, const int inum_full, @@ -61,8 +62,6 @@ void tersoff_mod_gpu_compute(const int ago, const int nlocal, const int nall, const bool vflag, const bool eatom, const bool vatom, int &host_start, const double cpu_time, bool &success); double tersoff_mod_gpu_bytes(); -extern double lmp_gpu_forces(double **f, double **tor, double *eatom, - double **vatom, double *virial, double &ecoul); /* ---------------------------------------------------------------------- */ @@ -208,8 +207,9 @@ void PairTersoffMODGPU::init_style() _cutsq[i] = params[i].cutsq; } + int mnf = 5e-2 * neighbor->oneatom; int success = tersoff_mod_gpu_init(atom->ntypes+1, atom->nlocal, - atom->nlocal+atom->nghost, 300, + atom->nlocal+atom->nghost, mnf, cell_size, gpu_mode, screen, map, nelements, elem2param, nparams, lam1, lam2, lam3, powermint, biga, bigb, bigr, bigd, @@ -244,7 +244,6 @@ void PairTersoffMODGPU::init_style() neighbor->requests[irequest]->full = 1; neighbor->requests[irequest]->ghost = 1; } - if (comm->cutghostuser < (2.0*cutmax + neighbor->skin)) { comm->cutghostuser = 2.0*cutmax + neighbor->skin; if (comm->me == 0) diff --git a/src/GPU/pair_tersoff_zbl_gpu.cpp b/src/GPU/pair_tersoff_zbl_gpu.cpp index e662159fa8..e17b48fec5 100644 --- a/src/GPU/pair_tersoff_zbl_gpu.cpp +++ b/src/GPU/pair_tersoff_zbl_gpu.cpp @@ -69,8 +69,6 @@ void tersoff_zbl_gpu_compute(const int ago, const int nlocal, const int nall, const bool vflag, const bool eatom, const bool vatom, int &host_start, const double cpu_time, bool &success); double tersoff_zbl_gpu_bytes(); -extern double lmp_gpu_forces(double **f, double **tor, double *eatom, - double **vatom, double *virial, double &ecoul); /* ---------------------------------------------------------------------- */ @@ -225,8 +223,9 @@ void PairTersoffZBLGPU::init_style() _cutsq[i] = params[i].cutsq; } + int mnf = 5e-2 * neighbor->oneatom; int success = tersoff_zbl_gpu_init(atom->ntypes+1, atom->nlocal, - atom->nlocal+atom->nghost, 300, + atom->nlocal+atom->nghost, mnf, cell_size, gpu_mode, screen, map, nelements, elem2param, nparams, lam1, lam2, lam3, powermint, biga, bigb, bigr, bigd, @@ -266,7 +265,6 @@ void PairTersoffZBLGPU::init_style() neighbor->requests[irequest]->full = 1; neighbor->requests[irequest]->ghost = 1; } - if (comm->cutghostuser < (2.0*cutmax + neighbor->skin)) { comm->cutghostuser = 2.0*cutmax + neighbor->skin; if (comm->me == 0) diff --git a/src/GPU/pair_ufm_gpu.cpp b/src/GPU/pair_ufm_gpu.cpp index 87354acda9..f950bf11c3 100644 --- a/src/GPU/pair_ufm_gpu.cpp +++ b/src/GPU/pair_ufm_gpu.cpp @@ -43,28 +43,27 @@ using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1, - double **host_uf2, double **host_uf3, - double **offset, double *special_lj, const int nlocal, - const int nall, const int max_nbors, const int maxspecial, - const double cell_size, int &gpu_mode, FILE *screen); + double **host_uf2, double **host_uf3, + double **offset, double *special_lj, const int nlocal, + const int nall, const int max_nbors, const int maxspecial, + const double cell_size, int &gpu_mode, FILE *screen); int ufml_gpu_reinit(const int ntypes, double **cutsq, double **host_uf1, - double **host_uf2, double **host_uf3, - double **offset); + double **host_uf2, double **host_uf3, double **offset); void ufml_gpu_clear(); -int ** ufml_gpu_compute_n(const int ago, const int inum, - const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, tagint *tag, int **nspecial, - tagint **special, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - int **ilist, int **jnum, - const double cpu_time, bool &success); +int ** ufml_gpu_compute_n(const int ago, const int inum, const int nall, + double **host_x, int *host_type, double *sublo, + double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + int **ilist, int **jnum, + const double cpu_time, bool &success); void ufml_gpu_compute(const int ago, const int inum, const int nall, - double **host_x, int *host_type, int *ilist, int *numj, - int **firstneigh, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - const double cpu_time, bool &success); + double **host_x, int *host_type, int *ilist, int *numj, + int **firstneigh, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + const double cpu_time, bool &success); double ufml_gpu_bytes(); /* ---------------------------------------------------------------------- */ @@ -166,9 +165,10 @@ void PairUFMGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = ufml_gpu_init(atom->ntypes+1, cutsq, uf1, uf2, uf3, offset, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen); GPU_EXTRA::check_flag(success,error,world); diff --git a/src/GPU/pair_vashishta_gpu.cpp b/src/GPU/pair_vashishta_gpu.cpp index df17b2091a..c5dd722974 100644 --- a/src/GPU/pair_vashishta_gpu.cpp +++ b/src/GPU/pair_vashishta_gpu.cpp @@ -38,34 +38,34 @@ using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition -int vashishta_gpu_init(const int ntypes, const int inum, const int nall, const int max_nbors, - const double cell_size, int &gpu_mode, FILE *screen, - int* host_map, const int nelements, int*** host_elem2param, const int nparams, - const double* cutsq, const double* r0, - const double* gamma, const double* eta, - const double* lam1inv, const double* lam4inv, - const double* zizj, const double* mbigd, - const double* dvrc, const double* big6w, - const double* heta, const double* bigh, - const double* bigw, const double* c0, - const double* costheta, const double* bigb, - const double* big2b, const double* bigc); +int vashishta_gpu_init(const int ntypes, const int inum, const int nall, + const int max_nbors, const double cell_size, + int &gpu_mode, FILE *screen, int* host_map, + const int nelements, int*** host_elem2param, + const int nparams, const double* cutsq, const double* r0, + const double* gamma, const double* eta, + const double* lam1inv, const double* lam4inv, + const double* zizj, const double* mbigd, + const double* dvrc, const double* big6w, + const double* heta, const double* bigh, + const double* bigw, const double* c0, + const double* costheta, const double* bigb, + const double* big2b, const double* bigc); void vashishta_gpu_clear(); -int ** vashishta_gpu_compute_n(const int ago, const int inum, - const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, tagint *tag, int **nspecial, +int ** vashishta_gpu_compute_n(const int ago, const int inum, const int nall, + double **host_x, int *host_type, double *sublo, + double *subhi, tagint *tag, int **nspecial, tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success); -void vashishta_gpu_compute(const int ago, const int nloc, const int nall, const int ln, - double **host_x, int *host_type, int *ilist, int *numj, - int **firstneigh, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - const double cpu_time, bool &success); +void vashishta_gpu_compute(const int ago, const int nloc, const int nall, + const int ln, double **host_x, int *host_type, + int *ilist, int *numj, int **firstneigh, + const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + const double cpu_time, bool &success); double vashishta_gpu_bytes(); -extern double lmp_gpu_forces(double **f, double **tor, double *eatom, - double **vatom, double *virial, double &ecoul); /* ---------------------------------------------------------------------- */ @@ -214,7 +214,8 @@ void PairVashishtaGPU::init_style() big2b[i] = params[i].big2b; bigc[i] = params[i].bigc; } - int success = vashishta_gpu_init(atom->ntypes+1, atom->nlocal, atom->nlocal+atom->nghost, 500, + int mnf = 5e-2 * neighbor->oneatom; + int success = vashishta_gpu_init(atom->ntypes+1, atom->nlocal, atom->nlocal+atom->nghost, mnf, cell_size, gpu_mode, screen, map, nelements, elem2param, nparams, cutsq, r0, gamma, eta, lam1inv, lam4inv, zizj, mbigd, dvrc, big6w, heta, bigh, bigw, @@ -246,7 +247,6 @@ void PairVashishtaGPU::init_style() neighbor->requests[irequest]->full = 1; neighbor->requests[irequest]->ghost = 1; } - if (comm->cutghostuser < (2.0*cutmax + neighbor->skin)) { comm->cutghostuser=2.0*cutmax + neighbor->skin; if (comm->me == 0) diff --git a/src/GPU/pair_yukawa_colloid_gpu.cpp b/src/GPU/pair_yukawa_colloid_gpu.cpp index 8da3b48dd5..9322f95f44 100644 --- a/src/GPU/pair_yukawa_colloid_gpu.cpp +++ b/src/GPU/pair_yukawa_colloid_gpu.cpp @@ -41,24 +41,27 @@ using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition int ykcolloid_gpu_init(const int ntypes, double **cutsq, double **host_a, - double **host_offset, double *special_lj, const int inum, - const int nall, const int max_nbors, const int maxspecial, - const double cell_size, int &gpu_mode, FILE *screen, - const double kappa); + double **host_offset, double *special_lj, const int inum, + const int nall, const int max_nbors, + const int maxspecial, const double cell_size, + int &gpu_mode, FILE *screen, const double kappa); void ykcolloid_gpu_clear(); int ** ykcolloid_gpu_compute_n(const int ago, const int inum_full, - const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, tagint *tag, int **nspecial, - tagint **special, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - int **ilist, int **jnum, const double cpu_time, - bool &success, double *host_rad); + const int nall, double **host_x, int *host_type, + double *sublo, double *subhi, tagint *tag, + int **nspecial, tagint **special, + const bool eflag, const bool vflag, + const bool eatom, const bool vatom, + int &host_start, int **ilist, int **jnum, + const double cpu_time, bool &success, + double *host_rad); void ykcolloid_gpu_compute(const int ago, const int inum_full, - const int nall, double **host_x, int *host_type, - int *ilist, int *numj, int **firstneigh, - const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - const double cpu_time, bool &success, double *host_rad); + const int nall, double **host_x, int *host_type, + int *ilist, int *numj, int **firstneigh, + const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + const double cpu_time, bool &success, + double *host_rad); double ykcolloid_gpu_bytes(); /* ---------------------------------------------------------------------- */ @@ -167,9 +170,10 @@ void PairYukawaColloidGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = ykcolloid_gpu_init(atom->ntypes+1, cutsq, a, offset, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen, kappa); GPU_EXTRA::check_flag(success,error,world); diff --git a/src/GPU/pair_yukawa_gpu.cpp b/src/GPU/pair_yukawa_gpu.cpp index 8c133b068e..81304159a0 100644 --- a/src/GPU/pair_yukawa_gpu.cpp +++ b/src/GPU/pair_yukawa_gpu.cpp @@ -49,10 +49,10 @@ void yukawa_gpu_clear(); int ** yukawa_gpu_compute_n(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, double *sublo, double *subhi, tagint *tag, int **nspecial, - tagint **special, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, - int &host_start, int **ilist, int **jnum, - const double cpu_time, bool &success); + tagint **special, const bool eflag, + const bool vflag, const bool eatom, + const bool vatom, int &host_start, int **ilist, + int **jnum, const double cpu_time, bool &success); void yukawa_gpu_compute(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, int *ilist, int *numj, int **firstneigh, const bool eflag, const bool vflag, @@ -159,9 +159,10 @@ void PairYukawaGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = yukawa_gpu_init(atom->ntypes+1, cutsq, kappa, a, offset, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, + atom->nlocal+atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen); GPU_EXTRA::check_flag(success,error,world); diff --git a/src/GPU/pair_zbl_gpu.cpp b/src/GPU/pair_zbl_gpu.cpp index eda0c26614..93e0588285 100644 --- a/src/GPU/pair_zbl_gpu.cpp +++ b/src/GPU/pair_zbl_gpu.cpp @@ -50,9 +50,9 @@ int zbl_gpu_init(const int ntypes, double **cutsq, double **host_sw1, const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen); void zbl_gpu_clear(); -int ** zbl_gpu_compute_n(const int ago, const int inum, - const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, tagint *tag, int **nspecial, +int ** zbl_gpu_compute_n(const int ago, const int inum, const int nall, + double **host_x, int *host_type, double *sublo, + double *subhi, tagint *tag, int **nspecial, tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, @@ -165,11 +165,12 @@ void PairZBLGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; int success = zbl_gpu_init(atom->ntypes+1, cutsq, sw1, sw2, sw3, sw4, sw5, d1a, d2a, d3a, d4a, zze, cut_globalsq, cut_innersq, cut_inner, atom->nlocal, atom->nlocal+atom->nghost, - 300, maxspecial, cell_size, gpu_mode, screen); + mnf, maxspecial, cell_size, gpu_mode, screen); GPU_EXTRA::check_flag(success,error,world); if (gpu_mode == GPU_FORCE) { diff --git a/src/GPU/pppm_gpu.cpp b/src/GPU/pppm_gpu.cpp index cc7ef8841e..61d0144b73 100644 --- a/src/GPU/pppm_gpu.cpp +++ b/src/GPU/pppm_gpu.cpp @@ -80,9 +80,9 @@ FFT_SCALAR* PPPM_GPU_API(init)(const int nlocal, const int nall, FILE *screen, const bool respa, int &success); void PPPM_GPU_API(clear)(const double poisson_time); int PPPM_GPU_API(spread)(const int ago, const int nlocal, const int nall, - double **host_x, int *host_type, bool &success, - double *host_q, double *boxlo, const double delxinv, - const double delyinv, const double delzinv); + double **host_x, int *host_type, bool &success, + double *host_q, double *boxlo, const double delxinv, + const double delyinv, const double delzinv); void PPPM_GPU_API(interp)(const FFT_SCALAR qqrd2e_scale); double PPPM_GPU_API(bytes)(); void PPPM_GPU_API(forces)(double **f); @@ -208,9 +208,9 @@ void PPPMGPU::compute(int eflag, int vflag) if (triclinic == 0) { bool success = true; int flag=PPPM_GPU_API(spread)(nago, atom->nlocal, atom->nlocal + - atom->nghost, atom->x, atom->type, success, - atom->q, domain->boxlo, delxinv, delyinv, - delzinv); + atom->nghost, atom->x, atom->type, success, + atom->q, domain->boxlo, delxinv, delyinv, + delzinv); if (!success) error->one(FLERR,"Insufficient memory on accelerator"); if (flag != 0) @@ -402,7 +402,7 @@ void PPPMGPU::poisson_ik() work1[n++] = ZEROF; } - fft1->compute(work1,work1,1); + fft1->compute(work1,work1,FFT3d::FORWARD); // if requested, compute energy and virial contribution @@ -441,7 +441,7 @@ void PPPMGPU::poisson_ik() if (evflag_atom) poisson_peratom(); - // compute gradients of V(r) in each of 3 dims by transformimg -ik*V(k) + // compute gradients of V(r) in each of 3 dims by transformimg ik*V(k) // FFT leaves data in 3d brick decomposition // copy it into inner portion of vdx,vdy,vdz arrays @@ -451,12 +451,12 @@ void PPPMGPU::poisson_ik() for (k = nzlo_fft; k <= nzhi_fft; k++) for (j = nylo_fft; j <= nyhi_fft; j++) for (i = nxlo_fft; i <= nxhi_fft; i++) { - work2[n] = fkx[i]*work1[n+1]; - work2[n+1] = -fkx[i]*work1[n]; + work2[n] = -fkx[i]*work1[n+1]; + work2[n+1] = fkx[i]*work1[n]; n += 2; } - fft2->compute(work2,work2,-1); + fft2->compute(work2,work2,FFT3d::BACKWARD); n = 0; int x_hi = nxhi_in * 4 + 3; @@ -473,12 +473,12 @@ void PPPMGPU::poisson_ik() for (k = nzlo_fft; k <= nzhi_fft; k++) for (j = nylo_fft; j <= nyhi_fft; j++) for (i = nxlo_fft; i <= nxhi_fft; i++) { - work2[n] = fky[j]*work1[n+1]; - work2[n+1] = -fky[j]*work1[n]; + work2[n] = -fky[j]*work1[n+1]; + work2[n+1] = fky[j]*work1[n]; n += 2; } - fft2->compute(work2,work2,-1); + fft2->compute(work2,work2,FFT3d::BACKWARD); n = 0; for (k = nzlo_in; k <= nzhi_in; k++) @@ -494,12 +494,12 @@ void PPPMGPU::poisson_ik() for (k = nzlo_fft; k <= nzhi_fft; k++) for (j = nylo_fft; j <= nyhi_fft; j++) for (i = nxlo_fft; i <= nxhi_fft; i++) { - work2[n] = fkz[k]*work1[n+1]; - work2[n+1] = -fkz[k]*work1[n]; + work2[n] = -fkz[k]*work1[n+1]; + work2[n+1] = fkz[k]*work1[n]; n += 2; } - fft2->compute(work2,work2,-1); + fft2->compute(work2,work2,FFT3d::BACKWARD); n = 0; for (k = nzlo_in; k <= nzhi_in; k++) From d3123dd5c3025c6b173ccc11e5db8ba02d9351da Mon Sep 17 00:00:00 2001 From: Michael Brown Date: Mon, 15 Feb 2021 08:37:38 -0800 Subject: [PATCH 075/731] Feb2021 GPU Package Update - Core LAMMPS Files --- src/MAKE/OPTIONS/Makefile.g++_openmpi | 4 +- src/MAKE/OPTIONS/Makefile.g++_serial | 4 +- src/MAKE/OPTIONS/Makefile.oneapi | 122 ++++++++++++++++++++++++++ src/atom.cpp | 33 +++++++ src/lammps.cpp | 4 +- 5 files changed, 161 insertions(+), 6 deletions(-) create mode 100644 src/MAKE/OPTIONS/Makefile.oneapi diff --git a/src/MAKE/OPTIONS/Makefile.g++_openmpi b/src/MAKE/OPTIONS/Makefile.g++_openmpi index 548994f832..75c12f9b38 100644 --- a/src/MAKE/OPTIONS/Makefile.g++_openmpi +++ b/src/MAKE/OPTIONS/Makefile.g++_openmpi @@ -7,12 +7,12 @@ SHELL = /bin/sh # specify flags and libraries needed for your compiler export OMPI_CXX = g++ -CC = mpicxx +CC = mpicxx -std=c++11 CCFLAGS = -g -O3 SHFLAGS = -fPIC DEPFLAGS = -M -LINK = mpicxx +LINK = mpicxx -std=c++11 LINKFLAGS = -g -O LIB = SIZE = size diff --git a/src/MAKE/OPTIONS/Makefile.g++_serial b/src/MAKE/OPTIONS/Makefile.g++_serial index 65de6a2c2c..4f6f0afe22 100644 --- a/src/MAKE/OPTIONS/Makefile.g++_serial +++ b/src/MAKE/OPTIONS/Makefile.g++_serial @@ -6,12 +6,12 @@ SHELL = /bin/sh # compiler/linker settings # specify flags and libraries needed for your compiler -CC = g++ +CC = g++ -std=c++11 CCFLAGS = -g -O3 SHFLAGS = -fPIC DEPFLAGS = -M -LINK = g++ +LINK = g++ -std=c++11 LINKFLAGS = -g -O LIB = SIZE = size diff --git a/src/MAKE/OPTIONS/Makefile.oneapi b/src/MAKE/OPTIONS/Makefile.oneapi new file mode 100644 index 0000000000..2524773a76 --- /dev/null +++ b/src/MAKE/OPTIONS/Makefile.oneapi @@ -0,0 +1,122 @@ +# oneapi = For Intel oneAPI builds with GPU package + +SHELL = /bin/sh + +# --------------------------------------------------------------------- +# compiler/linker settings +# specify flags and libraries needed for your compiler + +CC = mpiicpc -std=c++11 +OPTFLAGS = -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits +CCFLAGS = -qopenmp -qopenmp-simd -qno-offload -ansi-alias -restrict \ + -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS) \ + -I$(MKLROOT)/include +SHFLAGS = -fPIC +DEPFLAGS = -M + +LINK = mpiicpc -std=c++11 +LINKFLAGS = -qopenmp -qopenmp-simd $(OPTFLAGS) -L$(MKLROOT)/lib/intel64/ +LIB = -ltbbmalloc -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core +SIZE = size + +ARCHIVE = ar +ARFLAGS = -rc +SHLIBFLAGS = -shared + +# --------------------------------------------------------------------- +# LAMMPS-specific settings, all OPTIONAL +# specify settings for LAMMPS features you will use +# if you change any -D setting, do full re-compile after "make clean" + +# LAMMPS ifdef settings +# see possible settings in Section 3.5 of the manual + +LMP_INC = -DLAMMPS_GZIP + +# MPI library +# see discussion in Section 3.4 of the manual +# 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 = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 +MPI_PATH = +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_MKL -DFFT_SINGLE +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 = +JPG_PATH = +JPG_LIB = + +# --------------------------------------------------------------------- +# build rules and dependencies +# do not edit this section + +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) +EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS) +EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS) + +# Path to src files + +vpath %.cpp .. +vpath %.h .. + +# Link target + +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ + +# Library targets + +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) + +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) + +# Compilation rules + +%.o:%.cpp + $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< + +# Individual dependencies + +depend : fastdep.exe $(SRC) + @./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1 + +fastdep.exe: ../DEPEND/fastdep.c + cc -O -o $@ $< + +sinclude .depend diff --git a/src/atom.cpp b/src/atom.cpp index 3308d07267..e7b1df8240 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -40,6 +40,10 @@ #include "neigh_request.h" #endif +#ifdef LMP_GPU +#include "fix_gpu.h" +#endif + using namespace LAMMPS_NS; using namespace MathConst; @@ -2196,6 +2200,35 @@ void Atom::setup_sort_bins() } #endif + #ifdef LMP_GPU + if (userbinsize == 0.0) { + int ifix = modify->find_fix("package_gpu"); + if (ifix >= 0) { + const double subx = domain->subhi[0] - domain->sublo[0]; + const double suby = domain->subhi[1] - domain->sublo[1]; + const double subz = domain->subhi[2] - domain->sublo[2]; + + FixGPU *fix = static_cast(modify->fix[ifix]); + binsize = fix->binsize(subx, suby, subz, atom->nlocal, + neighbor->cutneighmax); + bininv = 1.0 / binsize; + + nbinx = static_cast (ceil(subx * bininv)); + nbiny = static_cast (ceil(suby * bininv)); + nbinz = static_cast (ceil(subz * bininv)); + if (domain->dimension == 2) nbinz = 1; + + if (nbinx == 0) nbinx = 1; + if (nbiny == 0) nbiny = 1; + if (nbinz == 0) nbinz = 1; + + bininvx = bininv; + bininvy = bininv; + bininvz = bininv; + } + } + #endif + if (1.0*nbinx*nbiny*nbinz > INT_MAX) error->one(FLERR,"Too many atom sorting bins"); diff --git a/src/lammps.cpp b/src/lammps.cpp index 6734fbd209..277ec4414f 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -842,12 +842,12 @@ void LAMMPS::post_create() if (strcmp(suffix,"omp") == 0 && !modify->check_package("OMP")) error->all(FLERR,"Using suffix omp without USER-OMP package installed"); - if (strcmp(suffix,"gpu") == 0) input->one("package gpu 1"); + if (strcmp(suffix,"gpu") == 0) input->one("package gpu 0"); if (strcmp(suffix,"intel") == 0) input->one("package intel 1"); if (strcmp(suffix,"omp") == 0) input->one("package omp 0"); if (suffix2) { - if (strcmp(suffix2,"gpu") == 0) input->one("package gpu 1"); + if (strcmp(suffix2,"gpu") == 0) input->one("package gpu 0"); if (strcmp(suffix2,"intel") == 0) input->one("package intel 1"); if (strcmp(suffix2,"omp") == 0) input->one("package omp 0"); } From d256614c9f642e2028e8996903e3b36d56ad6164 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Mon, 15 Feb 2021 13:19:25 -0500 Subject: [PATCH 076/731] Fix docs after PR #2592 --- doc/src/Python_atoms.rst | 2 +- doc/src/Python_module.rst | 12 ++++++------ doc/src/Python_neighbor.rst | 4 ++-- doc/src/Python_objects.rst | 12 ++++++------ python/lammps/core.py | 2 +- 5 files changed, 16 insertions(+), 16 deletions(-) diff --git a/doc/src/Python_atoms.rst b/doc/src/Python_atoms.rst index 92b9677d16..be0d4ff800 100644 --- a/doc/src/Python_atoms.rst +++ b/doc/src/Python_atoms.rst @@ -50,7 +50,7 @@ against invalid accesses. **Numpy Methods**: - * :py:meth:`numpy.extract_atom() `: extract a per-atom quantity as numpy array + * :py:meth:`numpy.extract_atom() `: extract a per-atom quantity as numpy array .. tab:: PyLammps/IPyLammps API diff --git a/doc/src/Python_module.rst b/doc/src/Python_module.rst index 59be645cbd..d2564986de 100644 --- a/doc/src/Python_module.rst +++ b/doc/src/Python_module.rst @@ -61,7 +61,7 @@ functions. Below is a detailed documentation of the API. .. autoclass:: lammps.lammps :members: -.. autoclass:: lammps.numpy::numpy_wrapper +.. autoclass:: lammps.numpy_wrapper::numpy_wrapper :members: ---------- @@ -134,8 +134,8 @@ Style Constants to request from computes or fixes. See :cpp:enum:`_LMP_STYLE_CONST` for the equivalent constants in the C library interface. Used in :py:func:`lammps.extract_compute`, :py:func:`lammps.extract_fix`, and their NumPy variants - :py:func:`lammps.numpy.extract_compute() ` and - :py:func:`lammps.numpy.extract_fix() `. + :py:func:`lammps.numpy.extract_compute() ` and + :py:func:`lammps.numpy.extract_fix() `. .. _py_type_constants: @@ -149,8 +149,8 @@ Type Constants to request from computes or fixes. See :cpp:enum:`_LMP_TYPE_CONST` for the equivalent constants in the C library interface. Used in :py:func:`lammps.extract_compute`, :py:func:`lammps.extract_fix`, and their NumPy variants - :py:func:`lammps.numpy.extract_compute() ` and - :py:func:`lammps.numpy.extract_fix() `. + :py:func:`lammps.numpy.extract_compute() ` and + :py:func:`lammps.numpy.extract_fix() `. .. _py_vartype_constants: @@ -170,6 +170,6 @@ Classes representing internal objects :members: :no-undoc-members: -.. autoclass:: lammps.numpy::NumPyNeighList +.. autoclass:: lammps.numpy_wrapper::NumPyNeighList :members: :no-undoc-members: diff --git a/doc/src/Python_neighbor.rst b/doc/src/Python_neighbor.rst index 80651b608f..cba117ad20 100644 --- a/doc/src/Python_neighbor.rst +++ b/doc/src/Python_neighbor.rst @@ -14,5 +14,5 @@ Neighbor list access **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() `: 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) diff --git a/doc/src/Python_objects.rst b/doc/src/Python_objects.rst index ec29863d38..4c8161b8bd 100644 --- a/doc/src/Python_objects.rst +++ b/doc/src/Python_objects.rst @@ -36,9 +36,9 @@ computes, fixes, or variables in LAMMPS using the :py:mod:`lammps` module. Python subscripting. The values will be zero for atoms not in the specified group. - :py:meth:`lammps.numpy.extract_compute() `, - :py:meth:`lammps.numpy.extract_fix() `, and - :py:meth:`lammps.numpy.extract_variable() ` are + :py:meth:`lammps.numpy.extract_compute() `, + :py:meth:`lammps.numpy.extract_fix() `, and + :py:meth:`lammps.numpy.extract_variable() ` are equivalent NumPy implementations that return NumPy arrays instead of ``ctypes`` pointers. The :py:meth:`lammps.set_variable() ` method sets an @@ -54,9 +54,9 @@ computes, fixes, or variables in LAMMPS using the :py:mod:`lammps` module. **NumPy Methods**: - * :py:meth:`lammps.numpy.extract_compute() `: extract value(s) from a compute, return arrays as numpy arrays - * :py:meth:`lammps.numpy.extract_fix() `: extract value(s) from a fix, return arrays as numpy arrays - * :py:meth:`lammps.numpy.extract_variable() `: extract value(s) from a variable, return arrays as numpy arrays + * :py:meth:`lammps.numpy.extract_compute() `: extract value(s) from a compute, return arrays as numpy arrays + * :py:meth:`lammps.numpy.extract_fix() `: extract value(s) from a fix, return arrays as numpy arrays + * :py:meth:`lammps.numpy.extract_variable() `: extract value(s) from a variable, return arrays as numpy arrays .. tab:: PyLammps/IPyLammps API diff --git a/python/lammps/core.py b/python/lammps/core.py index d1bc7bc138..1a4650c285 100644 --- a/python/lammps/core.py +++ b/python/lammps/core.py @@ -1612,7 +1612,7 @@ class lammps(object): def get_neighlist(self, idx): """Returns an instance of :class:`NeighList` which wraps access to the neighbor list with the given index - See :py:meth:`lammps.numpy.get_neighlist() ` if you want to use + See :py:meth:`lammps.numpy.get_neighlist() ` if you want to use NumPy arrays instead of ``c_int`` pointers. :param idx: index of neighbor list From e2c32d12a44b53863d4ff2a6e0e27a0798e0b45c Mon Sep 17 00:00:00 2001 From: Michael Brown Date: Mon, 15 Feb 2021 11:07:43 -0800 Subject: [PATCH 077/731] Feb2021 GPU Package Update - Documentation Files --- doc/src/Commands_fix.rst | 8 +- doc/src/Commands_pair.rst | 2 +- doc/src/Speed_gpu.rst | 40 ++++++++-- doc/src/Speed_packages.rst | 8 +- doc/src/fix_nh.rst | 6 +- doc/src/fix_nve.rst | 3 +- doc/src/fix_nve_asphere.rst | 3 +- doc/src/package.rst | 155 ++++++++++++++++++------------------ doc/src/pair_charmm.rst | 3 +- 9 files changed, 132 insertions(+), 96 deletions(-) diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index 26dcc1101c..4793568288 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -114,7 +114,7 @@ OPT. * :doc:`nph/eff ` * :doc:`nph/sphere (o) ` * :doc:`nphug ` - * :doc:`npt (iko) ` + * :doc:`npt (giko) ` * :doc:`npt/asphere (o) ` * :doc:`npt/body ` * :doc:`npt/cauchy ` @@ -122,8 +122,8 @@ OPT. * :doc:`npt/sphere (o) ` * :doc:`npt/uef ` * :doc:`numdiff ` - * :doc:`nve (iko) ` - * :doc:`nve/asphere (i) ` + * :doc:`nve (giko) ` + * :doc:`nve/asphere (gi) ` * :doc:`nve/asphere/noforce ` * :doc:`nve/awpmd ` * :doc:`nve/body ` @@ -138,7 +138,7 @@ OPT. * :doc:`nve/spin ` * :doc:`nve/tri ` * :doc:`nvk ` - * :doc:`nvt (iko) ` + * :doc:`nvt (giko) ` * :doc:`nvt/asphere (o) ` * :doc:`nvt/body ` * :doc:`nvt/eff ` diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index f5b1ef9b38..e7277e2bbb 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -122,7 +122,7 @@ OPT. * :doc:`lebedeva/z ` * :doc:`lennard/mdf ` * :doc:`line/lj ` - * :doc:`lj/charmm/coul/charmm (iko) ` + * :doc:`lj/charmm/coul/charmm (giko) ` * :doc:`lj/charmm/coul/charmm/implicit (ko) ` * :doc:`lj/charmm/coul/long (gikot) ` * :doc:`lj/charmm/coul/long/soft (o) ` diff --git a/doc/src/Speed_gpu.rst b/doc/src/Speed_gpu.rst index 56eb48cd0e..655f2e1958 100644 --- a/doc/src/Speed_gpu.rst +++ b/doc/src/Speed_gpu.rst @@ -45,12 +45,23 @@ to have the OpenCL headers and the (vendor neutral) OpenCL library installed. In OpenCL mode, the acceleration depends on having an `OpenCL Installable Client Driver (ICD) `_ 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 select the **first** suitable platform, -but this can be overridden using the device option of the :doc:`package ` +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 platforms and devices with a suitable ICD available. -To compute and use this package in HIP mode, you have to have the AMD ROCm +To compile and use this package for Intel GPUs, OpenCL or the Intel oneAPI +HPC Toolkit can be installed using linux package managers. The latter also +provides optimized C++, MPI, and many other libraries and tools. See: + +* https://software.intel.com/content/www/us/en/develop/tools/oneapi/hpc-toolkit/download.html + +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. + +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 by AMD. @@ -75,10 +86,20 @@ automatically if you create more MPI tasks/node than there are GPUs/mode. E.g. with 8 MPI tasks/node and 2 GPUs, each GPU will be 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 -fopenmp-simd). 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. +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 @@ -87,8 +108,8 @@ GPUs/node to use. mpirun -np 48 -ppn 12 lmp_machine -sf gpu -pk gpu 2 -in in.script # ditto on 4 16-core nodes Note that if the "-sf gpu" switch is used, it also issues a default -:doc:`package gpu 1 ` command, which sets the number of -GPUs/node to 1. +: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 GPUs/node to use and additional options. Its syntax is the same as @@ -138,6 +159,13 @@ Likewise, you should experiment with the precision setting for the GPU library to see if single or mixed precision will give accurate results, since they will typically be faster. +MPI parallelism typically outperforms OpenMP parallelism, but in same cases +using fewer MPI tasks and multiple OpenMP threads with the GPU package +can give better performance. 3-body potentials can often perform better +with multiple OMP threads because the inter-process communication is +higher for these styles with the GPU package in order to allow +deterministic results. + **Guidelines for best performance:** * Using multiple MPI tasks per GPU will often give the best performance, diff --git a/doc/src/Speed_packages.rst b/doc/src/Speed_packages.rst index 600c4ac2b4..6210242413 100644 --- a/doc/src/Speed_packages.rst +++ b/doc/src/Speed_packages.rst @@ -16,7 +16,7 @@ These are the accelerator packages currently in LAMMPS, either as standard or user packages: +-----------------------------------------+-------------------------------------------------------+ -| :doc:`GPU Package ` | for NVIDIA GPUs as well as OpenCL support | +| :doc:`GPU Package ` | for GPUs via CUDA, OpenCL, or ROCm HIP | +-----------------------------------------+-------------------------------------------------------+ | :doc:`USER-INTEL Package ` | for Intel CPUs and Intel Xeon Phi | +-----------------------------------------+-------------------------------------------------------+ @@ -43,7 +43,7 @@ three kinds of hardware, via the listed packages: +-----------------+-----------------------------------------------------------------------------------------------------------------------------+ | Many-core CPUs | :doc:`USER-INTEL `, :doc:`KOKKOS `, :doc:`USER-OMP `, :doc:`OPT ` packages | +-----------------+-----------------------------------------------------------------------------------------------------------------------------+ -| NVIDIA/AMD GPUs | :doc:`GPU `, :doc:`KOKKOS ` packages | +| GPUs | :doc:`GPU `, :doc:`KOKKOS ` packages | +-----------------+-----------------------------------------------------------------------------------------------------------------------------+ | Intel Phi/AVX | :doc:`USER-INTEL `, :doc:`KOKKOS ` packages | +-----------------+-----------------------------------------------------------------------------------------------------------------------------+ @@ -154,8 +154,8 @@ Here is a brief summary of what the various packages provide. Details are in the individual accelerator sections. * Styles with a "gpu" suffix are part of the GPU package and can be run - on NVIDIA or AMD GPUs. The speed-up on a GPU depends on a variety of - factors, discussed in the accelerator sections. + on Intel, NVIDIA, or AMD GPUs. The speed-up on a GPU depends on a + variety of factors, discussed in the accelerator sections. * Styles with an "intel" suffix are part of the USER-INTEL package. These styles support vectorized single and mixed precision calculations, in addition to full double precision. In extreme cases, diff --git a/doc/src/fix_nh.rst b/doc/src/fix_nh.rst index 590211eda7..f40ce0c463 100644 --- a/doc/src/fix_nh.rst +++ b/doc/src/fix_nh.rst @@ -1,8 +1,10 @@ .. index:: fix nvt +.. index:: fix nvt/gpu .. index:: fix nvt/intel .. index:: fix nvt/kk .. index:: fix nvt/omp .. index:: fix npt +.. index:: fix npt/gpu .. index:: fix npt/intel .. index:: fix npt/kk .. index:: fix npt/omp @@ -13,12 +15,12 @@ fix nvt command =============== -Accelerator Variants: *nvt/intel*, *nvt/kk*, *nvt/omp* +Accelerator Variants: *nvt/gpu*, *nvt/intel*, *nvt/kk*, *nvt/omp* fix npt command =============== -Accelerator Variants: *npt/intel*, *npt/kk*, *npt/omp* +Accelerator Variants: *npt/gpu*, *npt/intel*, *npt/kk*, *npt/omp* fix nph command =============== diff --git a/doc/src/fix_nve.rst b/doc/src/fix_nve.rst index 71f8ec300f..ae472b1a38 100644 --- a/doc/src/fix_nve.rst +++ b/doc/src/fix_nve.rst @@ -1,4 +1,5 @@ .. index:: fix nve +.. index:: fix nve/gpu .. index:: fix nve/intel .. index:: fix nve/kk .. index:: fix nve/omp @@ -6,7 +7,7 @@ fix nve command =============== -Accelerator Variants: *nve/intel*, *nve/kk*, *nve/omp* +Accelerator Variants: *nve/gpu*, *nve/intel*, *nve/kk*, *nve/omp* Syntax """""" diff --git a/doc/src/fix_nve_asphere.rst b/doc/src/fix_nve_asphere.rst index af80460b32..c49de34d0b 100644 --- a/doc/src/fix_nve_asphere.rst +++ b/doc/src/fix_nve_asphere.rst @@ -1,10 +1,11 @@ .. index:: fix nve/asphere +.. index:: fix nve/asphere/gpu .. index:: fix nve/asphere/intel fix nve/asphere command ======================= -Accelerator Variants: *nve/asphere/intel* +Accelerator Variants: *nve/asphere/gpu*, *nve/asphere/intel* Syntax """""" diff --git a/doc/src/package.rst b/doc/src/package.rst index 6a5ff44077..a091759214 100644 --- a/doc/src/package.rst +++ b/doc/src/package.rst @@ -18,7 +18,7 @@ Syntax *gpu* args = Ngpu keyword value ... Ngpu = # of GPUs per node zero or more keyword/value pairs may be appended - keywords = *neigh* or *newton* or *pair/only* or *binsize* or *split* or *gpuID* or *tpa* or *device* or *blocksize* + keywords = *neigh* or *newton* or *pair/only* or *binsize* or *split* or *gpuID* or *tpa* or *blocksize* or *platform* or *device_type* or *ocl_args* *neigh* value = *yes* or *no* yes = neighbor list build on GPU (default) no = neighbor list build on CPU @@ -32,17 +32,18 @@ Syntax size = bin size for neighbor list construction (distance units) *split* = fraction fraction = fraction of atoms assigned to GPU (default = 1.0) - *gpuID* values = first last - first = ID of first GPU to be used on each node - last = ID of last GPU to be used on each node *tpa* value = Nthreads - Nthreads = # of GPU threads used per atom - *device* value = device_type or platform_id:device_type or platform_id:custom,val1,val2,val3,..,val13 - platform_id = numerical OpenCL platform id (default: -1) - device_type = *kepler* or *fermi* or *cypress* or *intel* or *phi* or *generic* or *custom* - val1,val2,... = custom OpenCL tune parameters (see below for details) + Nthreads = # of GPU vector lanes used per atom *blocksize* value = size size = thread block size for pair force computation + *platform* value = id + id = For OpenCL, platform ID for the GPU or accelerator + *gpuID* values = id + id = ID of first GPU to be used on each node + *device_type* value = *intelgpu* or *nvidiagpu* or *amdgpu* or *applegpu* or *generic* or *custom,val1,val2,...* + val1,val2,... = custom OpenCL accelerator configuration parameters (see below for details) + *ocl_args* value = args + args = List of additional OpenCL compiler arguments delimited by colons *intel* args = NPhi keyword value ... Nphi = # of co-processors per node zero or more keyword/value pairs may be appended @@ -112,12 +113,10 @@ Examples .. code-block:: LAMMPS - package gpu 1 + package gpu 0 package gpu 1 split 0.75 package gpu 2 split -1.0 - package gpu 1 device kepler - package gpu 1 device 2:generic - package gpu 1 device custom,32,4,8,256,11,128,256,128,32,64,8,128,128 + package gpu 0 device_type intelgpu package kokkos neigh half comm device package omp 0 neigh no package omp 4 @@ -174,10 +173,18 @@ simulations. The *gpu* style invokes settings associated with the use of the GPU package. -The *Ngpu* argument sets the number of GPUs per node. There must be -at least as many MPI tasks per node as GPUs, as set by the mpirun or -mpiexec command. If there are more MPI tasks (per node) -than GPUs, multiple MPI tasks will share each GPU. +The *Ngpu* argument sets the number of GPUs per node. If *Ngpu* is 0 +and no other keywords are specified, GPU or accelerator devices are +autoselected. In this process, all platforms are searched for +accelerator devices and GPUs are chosen if available. The device with +the highest number of compute cores is selected. The number of devices +is increased to be the number of matching accelerators with the same +number of compute cores. If there are more devices than MPI tasks, +the additional devices will be unused. The auto-selection of GPUs/ +accelerator devices and platforms can be restricted by specifying +a non-zero value for *Ngpu* and / or using the *gpuID*, *platform*, +and *device_type* keywords as described below. If there are more MPI +tasks (per node) than GPUs, multiple MPI tasks will share each GPU. Optional keyword/value pairs can also be specified. Each has a default value as listed below. @@ -212,18 +219,8 @@ overlapped with all other computations on the CPU. The *binsize* keyword sets the size of bins used to bin atoms in neighbor list builds performed on the GPU, if *neigh* = *yes* is set. -If *binsize* is set to 0.0 (the default), then bins = the size of the -pairwise cutoff + neighbor skin distance. This is 2x larger than the -LAMMPS default used for neighbor list building on the CPU. This will -be close to optimal for the GPU, so you do not normally need to use -this keyword. Note that if you use a longer-than-usual pairwise -cutoff, e.g. to allow for a smaller fraction of KSpace work with a -:doc:`long-range Coulombic solver ` because the GPU is -faster at performing pairwise interactions, then it may be optimal to -make the *binsize* smaller than the default. For example, with a -cutoff of 20\*sigma in LJ :doc:`units ` and a neighbor skin -distance of sigma, a *binsize* = 5.25\*sigma can be more efficient than -the default. +If *binsize* is set to 0.0 (the default), then the binsize is set +automatically using heuristics in the GPU package. The *split* keyword can be used for load balancing force calculations between CPU and GPU cores in GPU-enabled pair styles. If 0 < *split* < @@ -257,63 +254,69 @@ cores would perform force calculations for some fraction of the particles at the same time the GPUs performed force calculation for the other particles. -The *gpuID* keyword allows selection of which GPUs on each node will -be used for a simulation. The *first* and *last* values specify the -GPU IDs to use (from 0 to Ngpu-1). By default, first = 0 and last = -Ngpu-1, so that all GPUs are used, assuming Ngpu is set to the number -of physical GPUs. If you only wish to use a subset, set Ngpu to a -smaller number and first/last to a sub-range of the available GPUs. +The *gpuID* keyword is used to specify the first ID for the GPU or +other accelerator that LAMMPS will use. For example, if the ID is +1 and *Ngpu* is 3, GPUs 1-3 will be used. Device IDs should be +determined from the output of nvc_get_devices or ocl_get_devices +as provided in the lib/gpu directory. When using OpenCL with +accelerators that have main memory NUMA, the accelerators can be +split into smaller virtual accelerators for more efficient use +with MPI. -The *tpa* keyword sets the number of GPU thread per atom used to +The *tpa* keyword sets the number of GPU vector lanes per atom used to perform force calculations. With a default value of 1, the number of threads will be chosen based on the pair style, however, the value can be set explicitly with this keyword to fine-tune performance. For large cutoffs or with a small number of particles per GPU, increasing the value can improve performance. The number of threads per atom must -be a power of 2 and currently cannot be greater than 32. - -The *device* keyword can be used to tune parameters optimized for a -specific accelerator and platform when using OpenCL. OpenCL supports -the concept of a **platform**\ , which represents one or more devices that -share the same driver (e.g. there would be a different platform for -GPUs from different vendors or for CPU based accelerator support). -In LAMMPS only one platform can be active at a time and by default -the first platform with an accelerator is selected. This is equivalent -to using a platform ID of -1. The platform ID is a number corresponding -to the output of the ocl_get_devices tool. The platform ID is passed -to the GPU library, by prefixing the *device* keyword with that number -separated by a colon. For CUDA, the *device* keyword is ignored. -Currently, the device tuning support is limited to NVIDIA Kepler, NVIDIA -Fermi, AMD Cypress, Intel x86_64 CPU, Intel Xeon Phi, or a generic device. -More devices may be added later. The default device type can be -specified when building LAMMPS with the GPU library, via setting a -variable in the lib/gpu/Makefile that is used. - -In addition, a device type *custom* is available, which is followed by -13 comma separated numbers, which allows to set those tweakable parameters -from the package command. It can be combined with the (colon separated) -platform id. The individual settings are: - -* MEM_THREADS -* THREADS_PER_ATOM -* THREADS_PER_CHARGE -* BLOCK_PAIR -* MAX_SHARED_TYPES -* BLOCK_NBOR_BUILD -* BLOCK_BIO_PAIR -* BLOCK_ELLIPSE -* WARP_SIZE -* PPPM_BLOCK_1D -* BLOCK_CELL_2D -* BLOCK_CELL_ID -* MAX_BIO_SHARED_TYPES +be a power of 2 and currently cannot be greater than the SIMD width +for the GPU / accelerator. In the case it exceeds the SIMD width, it +will automatically be decreased to meet the restriction. The *blocksize* keyword allows you to tweak the number of threads used per thread block. This number should be a multiple of 32 (for GPUs) and its maximum depends on the specific GPU hardware. Typical choices are 64, 128, or 256. A larger block size increases occupancy of individual GPU cores, but reduces the total number of thread blocks, -thus may lead to load imbalance. +thus may lead to load imbalance. On modern hardware, the sensitivity +to the blocksize is typically low. + +The *platform* keyword is only used with OpenCL to specify the ID for +an OpenCL platform. See the output from ocl_get_devices in the lib/gpu +directory. In LAMMPS only one platform can be active at a time and by +default (id=-1) the platform is auto-selected to find the GPU with the +most compute cores. When *Ngpu* or other keywords are specified, the +auto-selection is appropriately restricted. For example, if *Ngpu* is +3, only platforms with at least 3 accelerators are considered. Similar +restrictions can be enforced by the *gpuID* and *device_type* keywords. + +The *device_type* keyword can be used for OpenCL to specify the type of +GPU to use or specify a custom configuration for an accelerator. In most +cases this selection will be automatic and there is no need to use the +keyword. The *applegpu* type is not specific to a particular GPU vendor, +but is separate due to the more restrictive Apple OpenCL implementation. +For expert users, to specify a custom configuration, the *custom* keyword +followed by the next parameters can be specified: + +CONFIG_ID, SIMD_SIZE, MEM_THREADS, SHUFFLE_AVAIL, FAST_MATH, +THREADS_PER_ATOM, THREADS_PER_CHARGE, THREADS_PER_THREE, BLOCK_PAIR, +BLOCK_BIO_PAIR, BLOCK_ELLIPSE, PPPM_BLOCK_1D, BLOCK_NBOR_BUILD, +BLOCK_CELL_2D, BLOCK_CELL_ID, MAX_SHARED_TYPES, MAX_BIO_SHARED_TYPES, +PPPM_MAX_SPLINE. + +CONFIG_ID can be 0. SHUFFLE_AVAIL in {0,1} indicates that inline-PTX +(NVIDIA) or OpenCL extensions (Intel) should be used for horizontal +vector operataions. FAST_MATH in {0,1} indicates that OpenCL fast math +optimizations are used during the build and HW-accelerated +transcendentals are used when available. THREADS_PER_* give the default +*tpa* values for ellipsoidal models, styles using charge, and any other +styles. The BLOCK_* parameters specify the block sizes for various +kernal calls and the MAX_*SHARED*_ parameters are used to determine the +amount of local shared memory to use for storing model parameters. + +For OpenCL, the routines are compiled at runtime for the specified GPU +or accelerator architecture. The *ocl_args* keyword can be used to +specify additional flags for the runtime build. ---------- @@ -658,9 +661,9 @@ Related commands Default """"""" -For the GPU package, the default is Ngpu = 1 and the option defaults +For the GPU package, the default is Ngpu = 0 and the option defaults are neigh = yes, newton = off, binsize = 0.0, split = 1.0, gpuID = 0 -to Ngpu-1, tpa = 1, and device = not used. These settings are made +to Ngpu-1, tpa = 1, and platform=-1. These settings are made automatically if the "-sf gpu" :doc:`command-line switch ` is used. If it is not used, you must invoke the package gpu command in your input script or via the "-pk gpu" :doc:`command-line switch `. diff --git a/doc/src/pair_charmm.rst b/doc/src/pair_charmm.rst index 6d81266a35..b3d2a2b878 100644 --- a/doc/src/pair_charmm.rst +++ b/doc/src/pair_charmm.rst @@ -1,4 +1,5 @@ .. index:: pair_style lj/charmm/coul/charmm +.. index:: pair_style lj/charmm/coul/charmm/gpu .. index:: pair_style lj/charmm/coul/charmm/intel .. index:: pair_style lj/charmm/coul/charmm/kk .. index:: pair_style lj/charmm/coul/charmm/omp @@ -19,7 +20,7 @@ pair_style lj/charmm/coul/charmm command ======================================== -Accelerator Variants: *lj/charmm/coul/charmm/intel*, *lj/charmm/coul/charmm/kk*, *lj/charmm/coul/charmm/omp* +Accelerator Variants: *lj/charmm/coul/charmm/gpu*, *lj/charmm/coul/charmm/intel*, *lj/charmm/coul/charmm/kk*, *lj/charmm/coul/charmm/omp* pair_style lj/charmm/coul/charmm/implicit command ================================================= From 515da322155891ce412e9c37684a221a6ef81783 Mon Sep 17 00:00:00 2001 From: "Ryan S. Elliott" Date: Mon, 15 Feb 2021 16:00:47 -0600 Subject: [PATCH 078/731] Fixup errors/issues in cmake/Modules/Packages/KIM.cmake --- cmake/Modules/Packages/KIM.cmake | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/cmake/Modules/Packages/KIM.cmake b/cmake/Modules/Packages/KIM.cmake index 83a96d02b8..5482d3071c 100644 --- a/cmake/Modules/Packages/KIM.cmake +++ b/cmake/Modules/Packages/KIM.cmake @@ -69,14 +69,14 @@ if(DOWNLOAD_KIM) BUILD_RPATH "${_rpath_prefix}/kim_build-prefix/lib" ) else() - if(KIM-API_FOUND AND KIM_API_VERSION VERSION_GREATER_EQUAL 2.2.0) + if(KIM-API_FOUND AND KIM-API_VERSION VERSION_GREATER_EQUAL 2.2.0) # For kim-api >= 2.2.0 - find_package(KIM-API ${KIM-API_MIN_VERSION} CONFIG REQUIRED) + find_package(KIM-API 2.2.0 CONFIG REQUIRED) target_link_libraries(lammps PRIVATE KIM-API::kim-api) else() # For kim-api 2.1.3 (consistent with previous version of this file) find_package(PkgConfig REQUIRED) - pkg_check_modules(KIM-API REQUIRED IMPORTED_TARGET libkim-api>=KIM-API_MIN_VERSION) + pkg_check_modules(KIM-API REQUIRED IMPORTED_TARGET libkim-api>=${KIM-API_MIN_VERSION}) target_link_libraries(lammps PRIVATE PkgConfig::KIM-API) endif() endif() From 44ab383917ef92e01a7be68662bf4c5aeb3d0c43 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Tue, 16 Feb 2021 11:14:22 -0500 Subject: [PATCH 079/731] Remove duplicate line in GPU/Install.sh Otherwise, after running $ make yes-all $ make no-lib the generated Makefile.package would still contain the LMP_GPU define --- src/GPU/Install.sh | 1 - 1 file changed, 1 deletion(-) diff --git a/src/GPU/Install.sh b/src/GPU/Install.sh index 1767623314..49b7eeda57 100755 --- a/src/GPU/Install.sh +++ b/src/GPU/Install.sh @@ -171,7 +171,6 @@ if (test $1 = 1) then sed -i -e 's|^PKG_SYSINC =[ \t]*|&$(gpu_SYSINC) |' ../Makefile.package sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(gpu_SYSLIB) |' ../Makefile.package sed -i -e 's|^PKG_SYSPATH =[ \t]*|&$(gpu_SYSPATH) |' ../Makefile.package - sed -i -e 's|^PKG_INC =[ \t]*|&-DLMP_GPU |' ../Makefile.package fi if (test -e ../Makefile.package.settings) then From 224da33b228fb680f7059d0204803c4cc3bb3117 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Tue, 16 Feb 2021 12:29:50 -0500 Subject: [PATCH 080/731] Add missing fix_nh_gpu files to CMake build --- cmake/Modules/Packages/GPU.cmake | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/cmake/Modules/Packages/GPU.cmake b/cmake/Modules/Packages/GPU.cmake index 4c52eee68b..b11c34b034 100644 --- a/cmake/Modules/Packages/GPU.cmake +++ b/cmake/Modules/Packages/GPU.cmake @@ -1,7 +1,9 @@ set(GPU_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/GPU) set(GPU_SOURCES ${GPU_SOURCES_DIR}/gpu_extra.h ${GPU_SOURCES_DIR}/fix_gpu.h - ${GPU_SOURCES_DIR}/fix_gpu.cpp) + ${GPU_SOURCES_DIR}/fix_gpu.cpp + ${GPU_SOURCES_DIR}/fix_nh_gpu.h + ${GPU_SOURCES_DIR}/fix_nh_gpu.cpp) target_compile_definitions(lammps PRIVATE -DLMP_GPU) set(GPU_API "opencl" CACHE STRING "API used by GPU package") From d85a5e3290deee10b48ad3206979080346cb6d25 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Tue, 16 Feb 2021 14:57:10 -0500 Subject: [PATCH 081/731] Remove OCL_TUNE option in CMake The GPU package now auto-detects these settings. --- cmake/Modules/Packages/GPU.cmake | 7 +------ doc/src/Build_extras.rst | 2 -- 2 files changed, 1 insertion(+), 8 deletions(-) diff --git a/cmake/Modules/Packages/GPU.cmake b/cmake/Modules/Packages/GPU.cmake index b11c34b034..8557cc7178 100644 --- a/cmake/Modules/Packages/GPU.cmake +++ b/cmake/Modules/Packages/GPU.cmake @@ -157,11 +157,6 @@ elseif(GPU_API STREQUAL "OPENCL") else() find_package(OpenCL REQUIRED) endif() - set(OCL_TUNE "generic" CACHE STRING "OpenCL Device Tuning") - set(OCL_TUNE_VALUES intel fermi kepler cypress generic) - set_property(CACHE OCL_TUNE PROPERTY STRINGS ${OCL_TUNE_VALUES}) - validate_option(OCL_TUNE OCL_TUNE_VALUES) - string(TOUPPER ${OCL_TUNE} OCL_TUNE) include(OpenCLUtils) set(OCL_COMMON_HEADERS ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_preprocessor.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_aux_fun1.h) @@ -205,7 +200,7 @@ elseif(GPU_API STREQUAL "OPENCL") add_library(gpu STATIC ${GPU_LIB_SOURCES}) target_link_libraries(gpu PRIVATE OpenCL::OpenCL) target_include_directories(gpu PRIVATE ${CMAKE_CURRENT_BINARY_DIR}/gpu) - target_compile_definitions(gpu PRIVATE -D_${GPU_PREC_SETTING} -D${OCL_TUNE}_OCL -DMPI_GERYON -DUCL_NO_EXIT) + target_compile_definitions(gpu PRIVATE -D_${GPU_PREC_SETTING} -DMPI_GERYON -DUCL_NO_EXIT) target_compile_definitions(gpu PRIVATE -DUSE_OPENCL) target_link_libraries(lammps PRIVATE gpu) diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index 8f1154a167..cf15de74bd 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -120,8 +120,6 @@ CMake build -D GPU_API=value # value = opencl (default) or cuda or hip -D GPU_PREC=value # precision setting # value = double or mixed (default) or single - -D OCL_TUNE=value # hardware choice for GPU_API=opencl - # generic (default) or intel (Intel CPU) or fermi, kepler, cypress (NVIDIA) -D GPU_ARCH=value # primary GPU hardware choice for GPU_API=cuda # value = sm_XX, see below # default is sm_50 From 775446b60f85ddac4f2ecd8747064a95cd6eb972 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Tue, 16 Feb 2021 15:01:22 -0500 Subject: [PATCH 082/731] Add GERYON_NUMA_FISSION define in CMake --- cmake/Modules/Packages/GPU.cmake | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cmake/Modules/Packages/GPU.cmake b/cmake/Modules/Packages/GPU.cmake index 8557cc7178..76ad4190cf 100644 --- a/cmake/Modules/Packages/GPU.cmake +++ b/cmake/Modules/Packages/GPU.cmake @@ -200,7 +200,7 @@ elseif(GPU_API STREQUAL "OPENCL") add_library(gpu STATIC ${GPU_LIB_SOURCES}) target_link_libraries(gpu PRIVATE OpenCL::OpenCL) target_include_directories(gpu PRIVATE ${CMAKE_CURRENT_BINARY_DIR}/gpu) - target_compile_definitions(gpu PRIVATE -D_${GPU_PREC_SETTING} -DMPI_GERYON -DUCL_NO_EXIT) + target_compile_definitions(gpu PRIVATE -D_${GPU_PREC_SETTING} -DMPI_GERYON -DGERYON_NUMA_FISSION -DUCL_NO_EXIT) target_compile_definitions(gpu PRIVATE -DUSE_OPENCL) target_link_libraries(lammps PRIVATE gpu) From 721c6d96ccb5eade289c25b6e7967ba1b24ca8bf Mon Sep 17 00:00:00 2001 From: Michael Brown Date: Tue, 16 Feb 2021 00:36:37 -0800 Subject: [PATCH 083/731] Removing Makefile.opencl from lib/gpu --- lib/gpu/Makefile.opencl | 92 ----------------------------------------- 1 file changed, 92 deletions(-) delete mode 100644 lib/gpu/Makefile.opencl diff --git a/lib/gpu/Makefile.opencl b/lib/gpu/Makefile.opencl deleted file mode 100644 index aa7806b542..0000000000 --- a/lib/gpu/Makefile.opencl +++ /dev/null @@ -1,92 +0,0 @@ -# /* ---------------------------------------------------------------------- -# Generic Linux Makefile for OpenCL -# ------------------------------------------------------------------------- */ - -# which file will be copied to Makefile.lammps - -EXTRAMAKE = Makefile.lammps.opencl - -# this setting should match LAMMPS Makefile -# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL - -LMP_INC = -DLAMMPS_SMALLBIG - -# precision for GPU calculations -# -D_SINGLE_SINGLE # Single precision for all calculations -# -D_DOUBLE_DOUBLE # Double precision for all calculations -# -D_SINGLE_DOUBLE # Accumulation of forces, etc. in double - -OCL_PREC = -D_SINGLE_DOUBLE - -BIN_DIR = ./ -OBJ_DIR = ./ -LIB_DIR = ./ -AR = ar -BSH = /bin/sh - -# Compiler and linker settings - -# OCL_TUNE = -DFERMI_OCL # -- Uncomment for NVIDIA Fermi -# OCL_TUNE = -DKEPLER_OCL # -- Uncomment for NVIDIA Kepler -# OCL_TUNE = -DCYPRESS_OCL # -- Uncomment for AMD Cypress -OCL_TUNE = -DGENERIC_OCL # -- Uncomment for generic device - -OCL_INC = -I/usr/local/cuda/include # Path to CL directory -OCL_CPP = mpic++ $(DEFAULT_DEVICE) -g -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK $(LMP_INC) $(OCL_INC) -OCL_LINK = -lOpenCL -OCL = $(OCL_CPP) $(OCL_PREC) $(OCL_TUNE) -DUSE_OPENCL - -# Headers for Geryon -UCL_H = $(wildcard ./geryon/ucl*.h) -OCL_H = $(wildcard ./geryon/ocl*.h) $(UCL_H) lal_preprocessor.h -PRE1_H = lal_preprocessor.h lal_aux_fun1.h -ALL_H = $(OCL_H) $(wildcard ./lal_*.h) - -# Source files -SRCS := $(wildcard ./lal_*.cpp) -OBJS := $(subst ./,$(OBJ_DIR)/,$(SRCS:%.cpp=%.o)) -CUS := $(wildcard lal_*.cu) -KERS := $(subst ./,$(OBJ_DIR)/,$(CUS:lal_%.cu=%_cl.h)) -KERS := $(addprefix $(OBJ_DIR)/, $(KERS)) - -# targets - -GPU_LIB = $(LIB_DIR)/libgpu.a - -EXECS = $(BIN_DIR)/ocl_get_devices - -all: $(OBJ_DIR) $(KERS) $(GPU_LIB) $(EXECS) - -$(OBJ_DIR): - mkdir -p $@ - -# device code compilation - -$(OBJ_DIR)/%_cl.h: lal_%.cu $(PRE1_H) - $(BSH) ./geryon/file_to_cstr.sh $* $(PRE1_H) $< $@; - -# host code compilation - -$(OBJ_DIR)/lal_%.o: lal_%.cpp $(KERS) - $(OCL) -o $@ -c $< -I$(OBJ_DIR) - -# build libgpu.a - -$(GPU_LIB): $(OBJS) - $(AR) -crusv $(GPU_LIB) $(OBJS) - @cp $(EXTRAMAKE) Makefile.lammps - -# test app for querying device info - -$(BIN_DIR)/ocl_get_devices: ./geryon/ucl_get_devices.cpp $(OCL_H) - $(OCL) -o $@ ./geryon/ucl_get_devices.cpp -DUCL_OPENCL $(OCL_LINK) - -clean: - -rm -f $(EXECS) $(GPU_LIB) $(OBJS) $(KERS) *.linkinfo - -veryclean: clean - -rm -rf *~ *.linkinfo - -cleanlib: - -rm -f $(EXECS) $(GPU_LIB) $(OBJS) $(KERS) *.linkinfo - From 7b943948eafa4039465599f24c5a626877fb0146 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 16 Feb 2021 06:51:50 -0500 Subject: [PATCH 084/731] Point users to the LAMMPS GitHub Releases page for downloading archives --- doc/src/Install_tarball.rst | 17 +++++++---------- 1 file changed, 7 insertions(+), 10 deletions(-) diff --git a/doc/src/Install_tarball.rst b/doc/src/Install_tarball.rst index 7c9e834104..6f87df8a21 100644 --- a/doc/src/Install_tarball.rst +++ b/doc/src/Install_tarball.rst @@ -33,22 +33,19 @@ in its name, e.g. lammps-23Jun18. ---------- -You can also download a zip file via the "Clone or download" button on -the `LAMMPS GitHub site `_. The file name will be lammps-master.zip -which can be unzipped with the following command, to create -a lammps-master dir: +You can also download a compressed tar or zip archives from the +"Assets" sections of the `LAMMPS GitHub releases site `_. +The file name will be lammps-.zip which can be unzipped +with the following command, to create a lammps- dir: .. code-block:: bash $ unzip lammps*.zip -This version is the most up-to-date LAMMPS development version. It -will have the date of the most recent patch release (see the file -src/version.h). But it will also include any new bug-fixes or -features added since the last patch release. They will be included in -the next patch release tarball. +This version corresponds to the selected LAMMPS patch or stable +release. -.. _git: https://github.com/lammps/lammps +.. _git: https://github.com/lammps/lammps/releases ---------- From 9713c11d6cc5c2e3e0f76c99704f542931f253b5 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Pedro=20Antonio=20Santos=20Fl=C3=B3rez?= Date: Tue, 16 Feb 2021 12:27:12 -0300 Subject: [PATCH 085/731] Original MLIAP --- src/MLIAP/README | 0 src/MLIAP/compute_mliap.cpp | 0 src/MLIAP/compute_mliap.h | 0 src/MLIAP/mliap_data.cpp | 1 - src/MLIAP/mliap_data.h | 1 - src/MLIAP/mliap_descriptor.cpp | 0 src/MLIAP/mliap_descriptor.h | 0 src/MLIAP/mliap_descriptor_snap.cpp | 0 src/MLIAP/mliap_descriptor_snap.h | 0 src/MLIAP/mliap_model.cpp | 145 ++-------------- src/MLIAP/mliap_model.h | 6 +- src/MLIAP/mliap_model_linear.cpp | 0 src/MLIAP/mliap_model_linear.h | 0 src/MLIAP/mliap_model_nn.cpp | 219 ------------------------ src/MLIAP/mliap_model_nn.h | 60 ------- src/MLIAP/mliap_model_python.cpp | 0 src/MLIAP/mliap_model_python.h | 0 src/MLIAP/mliap_model_python_couple.pyx | 0 src/MLIAP/mliap_model_quadratic.cpp | 0 src/MLIAP/mliap_model_quadratic.h | 0 src/MLIAP/pair_mliap.cpp | 5 - src/MLIAP/pair_mliap.h | 0 22 files changed, 17 insertions(+), 420 deletions(-) mode change 100644 => 100755 src/MLIAP/README mode change 100644 => 100755 src/MLIAP/compute_mliap.cpp mode change 100644 => 100755 src/MLIAP/compute_mliap.h mode change 100644 => 100755 src/MLIAP/mliap_data.cpp mode change 100644 => 100755 src/MLIAP/mliap_data.h mode change 100644 => 100755 src/MLIAP/mliap_descriptor.cpp mode change 100644 => 100755 src/MLIAP/mliap_descriptor.h mode change 100644 => 100755 src/MLIAP/mliap_descriptor_snap.cpp mode change 100644 => 100755 src/MLIAP/mliap_descriptor_snap.h mode change 100644 => 100755 src/MLIAP/mliap_model.cpp mode change 100644 => 100755 src/MLIAP/mliap_model.h mode change 100644 => 100755 src/MLIAP/mliap_model_linear.cpp mode change 100644 => 100755 src/MLIAP/mliap_model_linear.h delete mode 100644 src/MLIAP/mliap_model_nn.cpp delete mode 100644 src/MLIAP/mliap_model_nn.h mode change 100644 => 100755 src/MLIAP/mliap_model_python.cpp mode change 100644 => 100755 src/MLIAP/mliap_model_python.h mode change 100644 => 100755 src/MLIAP/mliap_model_python_couple.pyx mode change 100644 => 100755 src/MLIAP/mliap_model_quadratic.cpp mode change 100644 => 100755 src/MLIAP/mliap_model_quadratic.h mode change 100644 => 100755 src/MLIAP/pair_mliap.cpp mode change 100644 => 100755 src/MLIAP/pair_mliap.h diff --git a/src/MLIAP/README b/src/MLIAP/README old mode 100644 new mode 100755 diff --git a/src/MLIAP/compute_mliap.cpp b/src/MLIAP/compute_mliap.cpp old mode 100644 new mode 100755 diff --git a/src/MLIAP/compute_mliap.h b/src/MLIAP/compute_mliap.h old mode 100644 new mode 100755 diff --git a/src/MLIAP/mliap_data.cpp b/src/MLIAP/mliap_data.cpp old mode 100644 new mode 100755 index 49b6740d7d..8eff580dd7 --- a/src/MLIAP/mliap_data.cpp +++ b/src/MLIAP/mliap_data.cpp @@ -44,7 +44,6 @@ MLIAPData::MLIAPData(LAMMPS *lmp, int gradgradflag_in, int *map_in, ndescriptors = descriptor->ndescriptors; nelements = descriptor->nelements; nparams = model->get_nparams(); - nlayers = model->nlayers; gamma_nnz = model->get_gamma_nnz(this); ndims_force = 3; diff --git a/src/MLIAP/mliap_data.h b/src/MLIAP/mliap_data.h old mode 100644 new mode 100755 index 4199187e2a..7fb60bd723 --- a/src/MLIAP/mliap_data.h +++ b/src/MLIAP/mliap_data.h @@ -41,7 +41,6 @@ class MLIAPData : protected Pointers { int ndescriptors; // number of descriptors int nparams; // number of model parameters per element int nelements; // number of elements - int nlayers; // number of layers per element // data structures for grad-grad list (gamma) diff --git a/src/MLIAP/mliap_descriptor.cpp b/src/MLIAP/mliap_descriptor.cpp old mode 100644 new mode 100755 diff --git a/src/MLIAP/mliap_descriptor.h b/src/MLIAP/mliap_descriptor.h old mode 100644 new mode 100755 diff --git a/src/MLIAP/mliap_descriptor_snap.cpp b/src/MLIAP/mliap_descriptor_snap.cpp old mode 100644 new mode 100755 diff --git a/src/MLIAP/mliap_descriptor_snap.h b/src/MLIAP/mliap_descriptor_snap.h old mode 100644 new mode 100755 diff --git a/src/MLIAP/mliap_model.cpp b/src/MLIAP/mliap_model.cpp old mode 100644 new mode 100755 index f738bac5b8..f993aeb725 --- a/src/MLIAP/mliap_model.cpp +++ b/src/MLIAP/mliap_model.cpp @@ -36,9 +36,7 @@ MLIAPModel::MLIAPModel(LAMMPS *lmp, char *) : Pointers(lmp) nparams = 0; nelements = 0; ndescriptors = 0; - nlayers = 0; nonlinearflag = 0; - nnflag = 0; } /* ---------------------------------------------------------------------- */ @@ -79,9 +77,6 @@ void MLIAPModel::set_ndescriptors(int ndescriptors_in) MLIAPModelSimple::MLIAPModelSimple(LAMMPS *lmp, char *coefffilename) : MLIAPModel(lmp, coefffilename) { coeffelem = nullptr; - nnodes = nullptr; - activation = nullptr; - scale = nullptr; if (coefffilename) read_coeffs(coefffilename); } @@ -90,11 +85,6 @@ MLIAPModelSimple::MLIAPModelSimple(LAMMPS *lmp, char *coefffilename) : MLIAPMode MLIAPModelSimple::~MLIAPModelSimple() { memory->destroy(coeffelem); - if (nnflag) { - memory->destroy(nnodes); - memory->destroy(activation); - memory->destroy(scale); - } } /* ---------------------------------------------------------------------- */ @@ -112,7 +102,7 @@ void MLIAPModelSimple::read_coeffs(char *coefffilename) coefffilename,utils::getsyserror())); } - char line[MAXLINE],*ptr, *tstr; + char line[MAXLINE],*ptr; int eof = 0; int n; @@ -133,10 +123,6 @@ void MLIAPModelSimple::read_coeffs(char *coefffilename) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - if ((ptr = strstr(line,"nn"))) { - *ptr = '\0'; - nnflag = 1; - } nwords = utils::count_words(line); } if (nwords != 2) @@ -158,48 +144,10 @@ void MLIAPModelSimple::read_coeffs(char *coefffilename) memory->create(coeffelem,nelements,nparams,"mliap_snap_model:coeffelem"); - if (nnflag == 0) { - // Loop over nelements blocks in the coefficient file - for (int ielem = 0; ielem < nelements; ielem++) { - for (int icoeff = 0; icoeff < nparams; icoeff++) { - if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fpcoeff); - if (ptr == nullptr) { - eof = 1; - fclose(fpcoeff); - } else n = strlen(line) + 1; - } - - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) - error->all(FLERR,"Incorrect format in MLIAPModel coefficient file"); - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - - try { - ValueTokenizer coeffs(utils::trim_comment(line)); - if (coeffs.count() != 1) - throw TokenizerException("Wrong number of items",""); - coeffelem[ielem][icoeff] = coeffs.next_double(); - } catch (TokenizerException &e) { - error->all(FLERR,fmt::format("Incorrect format in MLIAPModel " - "coefficient file: {}",e.what())); - } - } - } - if (comm->me == 0) fclose(fpcoeff); - } - - // set up the NN parameters - - else { - int stats = 0; - int ielem = 0; - int l = 0; - - while (1) { + for (int ielem = 0; ielem < nelements; ielem++) { + for (int icoeff = 0; icoeff < nparams; icoeff++) { if (comm->me == 0) { ptr = fgets(line,MAXLINE,fpcoeff); if (ptr == nullptr) { @@ -209,80 +157,24 @@ void MLIAPModelSimple::read_coeffs(char *coefffilename) } MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; + if (eof) + error->all(FLERR,"Incorrect format in MLIAPModel coefficient file"); MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); - - // strip comment, skip line if blank - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = utils::trim_and_count_words(line); - if (nwords == 0) continue; - - if (stats == 0) { // Header NET - tstr = strtok(line,"' \t\n\r\f"); - if (strncmp(tstr, "NET", 3) != 0) error->all(FLERR,"Incorrect format in NET coefficient file"); - - ndescriptors = atoi(strtok(nullptr,"' \t\n\r\f")); - nlayers = atoi(strtok(nullptr,"' \t\n\r\f")); - - memory->create(activation,nlayers,"mliap_model:activation"); - memory->create(nnodes,nlayers,"mliap_model:nnodes"); - memory->create(scale,nelements,2,ndescriptors,"mliap_model:scale"); - - for (int ilayer = 0; ilayer < nlayers; ilayer++) { - tstr = strtok(NULL,"' \t\n\r\f"); - nnodes[ilayer] = atoi(strtok(NULL,"' \t\n\r\f")); - - if (strncmp(tstr, "linear", 6) == 0) activation[ilayer] = 0; - else if (strncmp(tstr, "sigmoid", 7) == 0) activation[ilayer] = 1; - else if (strncmp(tstr, "tanh", 4) == 0) activation[ilayer] = 2; - else if (strncmp(tstr, "relu", 4) == 0) activation[ilayer] = 3; - else activation[ilayer] = 4; - } - - stats = 1; - - } else if (stats == 1) { - scale[ielem][0][l] = atof(strtok(line,"' \t\n\r\f")); - for (int icoeff = 1; icoeff < nwords; icoeff++) { - scale[ielem][0][l+icoeff] = atof(strtok(nullptr,"' \t\n\r\f")); - } - l += nwords; - if (l == ndescriptors) { - stats = 2; - l = 0; - } - - } else if (stats == 2) { - scale[ielem][1][l] = atof(strtok(line,"' \t\n\r\f")); - for (int icoeff = 1; icoeff < nwords; icoeff++) { - scale[ielem][1][l+icoeff] = atof(strtok(nullptr,"' \t\n\r\f")); - } - l += nwords; - if (l == ndescriptors) { - stats = 3; - l = 0; - } - - // set up coeff lists - - } else if (stats == 3) { - // if (nwords > 30) error->all(FLERR,"Wrong number of items per line, max 30"); - - coeffelem[ielem][l] = atof(strtok(line,"' \t\n\r\f")); - for (int icoeff = 1; icoeff < nwords; icoeff++) { - coeffelem[ielem][l+icoeff] = atof(strtok(nullptr,"' \t\n\r\f")); - } - l += nwords; - if (l == nparams) { - stats = 0; - ielem++; - } + try { + ValueTokenizer coeffs(utils::trim_comment(line)); + if (coeffs.count() != 1) + throw TokenizerException("Wrong number of items",""); + coeffelem[ielem][icoeff] = coeffs.next_double(); + } catch (TokenizerException &e) { + error->all(FLERR,fmt::format("Incorrect format in MLIAPModel " + "coefficient file: {}",e.what())); } } - if (comm->me == 0) fclose(fpcoeff); } + + if (comm->me == 0) fclose(fpcoeff); } /* ---------------------------------------------------------------------- @@ -293,12 +185,7 @@ double MLIAPModelSimple::memory_usage() { double bytes = 0; - bytes += (double)nelements*nparams*sizeof(double); // coeffelem - if (nnflag) { - bytes += (double)nelements*2*ndescriptors*sizeof(double); // scale - bytes += (int)nlayers*sizeof(int); // nnodes - bytes += (int)nlayers*sizeof(int); // activation - } + bytes += (double)nelements*nparams*sizeof(double); // coeffelem return bytes; } diff --git a/src/MLIAP/mliap_model.h b/src/MLIAP/mliap_model.h old mode 100644 new mode 100755 index 9506f063c2..96cfff0a3d --- a/src/MLIAP/mliap_model.h +++ b/src/MLIAP/mliap_model.h @@ -33,10 +33,8 @@ public: virtual double memory_usage()=0; int nelements; // # of unique elements int nonlinearflag; // 1 if gradient() requires descriptors - int nnflag; // 1 if model is nn int ndescriptors; // number of descriptors int nparams; // number of parameters per element - int nlayers; // number of layers per element protected: virtual void read_coeffs(char *)=0; @@ -49,11 +47,9 @@ public: virtual double memory_usage(); protected: - int *activation; // activation functions - int *nnodes; // number of nodes per layer - double ***scale; // element scale values double **coeffelem; // element coefficients virtual void read_coeffs(char *); + }; } diff --git a/src/MLIAP/mliap_model_linear.cpp b/src/MLIAP/mliap_model_linear.cpp old mode 100644 new mode 100755 diff --git a/src/MLIAP/mliap_model_linear.h b/src/MLIAP/mliap_model_linear.h old mode 100644 new mode 100755 diff --git a/src/MLIAP/mliap_model_nn.cpp b/src/MLIAP/mliap_model_nn.cpp deleted file mode 100644 index a49a6d1665..0000000000 --- a/src/MLIAP/mliap_model_nn.cpp +++ /dev/null @@ -1,219 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - 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 "mliap_model_nn.h" -#include "pair_mliap.h" -#include "mliap_data.h" -#include "error.h" - -using namespace LAMMPS_NS; - -/* ---------------------------------------------------------------------- */ - -MLIAPModelNN::MLIAPModelNN(LAMMPS* lmp, char* coefffilename) : - MLIAPModelSimple(lmp, coefffilename) -{ - ndescriptors = ndescriptors; -} - -/* ---------------------------------------------------------------------- */ - -MLIAPModelNN::~MLIAPModelNN(){} - -/* ---------------------------------------------------------------------- - get number of parameters - ---------------------------------------------------------------------- */ - -int MLIAPModelNN::get_nparams() -{ - if (nparams == 0) { - if (ndescriptors == 0) error->all(FLERR,"ndescriptors not defined"); - } - return nparams; -} - -/* ---------------------------------------------------------------------- - Calculate model gradients w.r.t descriptors - for each atom beta_i = dE(B_i)/dB_i - ---------------------------------------------------------------------- */ - -void MLIAPModelNN::compute_gradients(MLIAPData* data) -{ - data->energy = 0.0; - - for (int ii = 0; ii < data->natoms; ii++) { - const int ielem = data->ielems[ii]; - const int nl = data->nlayers; - - double* coeffi = coeffelem[ielem]; - double** scalei = scale[ielem]; - double **nodes, **dnodes, **bnodes; - - nodes = new double*[nl]; - dnodes = new double*[nl]; - bnodes = new double*[nl]; - for (int l=0; lndescriptors; icoeff++) { - nodes[0][n] += coeffi[n*((data->ndescriptors)+1)+icoeff+1] * (data->descriptors[ii][icoeff] - scalei[0][icoeff]) / scalei[1][icoeff]; - } - if (activation[0] == 1) { - nodes[0][n] = sigm(nodes[0][n] + coeffi[n*((data->ndescriptors)+1)], dnodes[0][n]); - } - else if (activation[0] == 2) { - nodes[0][n] = tanh(nodes[0][n] + coeffi[n*((data->ndescriptors)+1)], dnodes[0][n]); - } - else if (activation[0] == 3) { - nodes[0][n] = relu(nodes[0][n] + coeffi[n*((data->ndescriptors)+1)], dnodes[0][n]); - } - else { - nodes[0][n] += coeffi[n*((data->ndescriptors)+1)]; - dnodes[0][n] = 1; - } - } - - // hidden~output - int k = 0; - if (nl > 1) { - k += ((data->ndescriptors)+1)*nnodes[0]; - for (int l=1; l < nl; l++) { - for (int n=0; n < nnodes[l]; n++) { - nodes[l][n] = 0; - for (int j=0; j < nnodes[l-1]; j++) { - nodes[l][n] += coeffi[k+n*(nnodes[l-1]+1)+j+1] * nodes[l-1][j]; - } - if (activation[l] == 1) { - nodes[l][n] = sigm(nodes[l][n] + coeffi[k+n*(nnodes[l-1]+1)], dnodes[l][n]); - } - else if (activation[l] == 2) { - nodes[l][n] = tanh(nodes[l][n] + coeffi[k+n*(nnodes[l-1]+1)], dnodes[l][n]); - } - else if (activation[l] == 3) { - nodes[l][n] = relu(nodes[l][n] + coeffi[k+n*(nnodes[l-1]+1)], dnodes[l][n]); - } - else { - nodes[l][n] += coeffi[k+n*(nnodes[l-1]+1)]; - dnodes[l][n] = 1; - } - } - k += (nnodes[l-1]+1)*nnodes[l]; - } - } - - // backwardprop - // output layer dnode initialized to 1. - - for (int n=0; n 1) { - for (int l=nl-1; l>0; l--) { - k -= (nnodes[l-1]+1)*nnodes[l]; - for (int n=0; n= 1) { - bnodes[l-1][n] *= dnodes[l-1][n]; - } - } - } - } - - for (int icoeff = 0; icoeff < data->ndescriptors; icoeff++) { - data->betas[ii][icoeff] = 0; - for (int j=0; jbetas[ii][icoeff] += coeffi[j*((data->ndescriptors)+1)+icoeff+1] * bnodes[0][j]; - } - data->betas[ii][icoeff] = data->betas[ii][icoeff]/scalei[1][icoeff]; - } - - if (data->eflag) { - - // energy of atom I (E_i) - - double etmp = nodes[nl-1][0]; - - data->energy += etmp; - data->eatoms[ii] = etmp; - } - // Deleting the variables - - for (int n=0; nall(FLERR,"compute_gradgrads not implemented"); -} - -/* ---------------------------------------------------------------------- - calculate gradients of forces w.r.t. parameters - egradient is derivative of energy w.r.t. parameters - ---------------------------------------------------------------------- */ - -void MLIAPModelNN::compute_force_gradients(class MLIAPData* data) -{ - error->all(FLERR,"compute_force_gradients not implemented"); -} - -/* ---------------------------------------------------------------------- - count the number of non-zero entries in gamma matrix - ---------------------------------------------------------------------- */ - -int MLIAPModelNN::get_gamma_nnz(class MLIAPData* data) -{ - // todo: get_gamma_nnz - return 0; -} - diff --git a/src/MLIAP/mliap_model_nn.h b/src/MLIAP/mliap_model_nn.h deleted file mode 100644 index aa9f6a2338..0000000000 --- a/src/MLIAP/mliap_model_nn.h +++ /dev/null @@ -1,60 +0,0 @@ -/* -*- c++ -*- ---------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - 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 LMP_MLIAP_MODEL_NN_H -#define LMP_MLIAP_MODEL_NN_H - -#include "mliap_model.h" -#include - -namespace LAMMPS_NS { - -class MLIAPModelNN : public MLIAPModelSimple { -public: - MLIAPModelNN(LAMMPS*, char* = nullptr); - ~MLIAPModelNN(); - virtual int get_nparams(); - virtual int get_gamma_nnz(class MLIAPData*); - virtual void compute_gradients(class MLIAPData*); - virtual void compute_gradgrads(class MLIAPData*); - virtual void compute_force_gradients(class MLIAPData*); - -protected: -}; - -} - -static inline double sigm(double x, double &deriv) { - double expl = 1./(1.+exp(-x)); - deriv = expl*(1-expl); - return expl; -} - -static inline double tanh(double x, double &deriv) { - double expl = 2./(1.+exp(-2.*x))-1; - deriv = 1.-expl*expl; - return expl; -} - -static inline double relu(double x, double &deriv) { - if (x > 0) { - deriv = 1.; - return x; - } else { - deriv = 0.; - return 0; - } -} - -#endif - diff --git a/src/MLIAP/mliap_model_python.cpp b/src/MLIAP/mliap_model_python.cpp old mode 100644 new mode 100755 diff --git a/src/MLIAP/mliap_model_python.h b/src/MLIAP/mliap_model_python.h old mode 100644 new mode 100755 diff --git a/src/MLIAP/mliap_model_python_couple.pyx b/src/MLIAP/mliap_model_python_couple.pyx old mode 100644 new mode 100755 diff --git a/src/MLIAP/mliap_model_quadratic.cpp b/src/MLIAP/mliap_model_quadratic.cpp old mode 100644 new mode 100755 diff --git a/src/MLIAP/mliap_model_quadratic.h b/src/MLIAP/mliap_model_quadratic.h old mode 100644 new mode 100755 diff --git a/src/MLIAP/pair_mliap.cpp b/src/MLIAP/pair_mliap.cpp old mode 100644 new mode 100755 index f280795399..ef8a4c974e --- a/src/MLIAP/pair_mliap.cpp +++ b/src/MLIAP/pair_mliap.cpp @@ -20,7 +20,6 @@ #include "mliap_data.h" #include "mliap_model_linear.h" #include "mliap_model_quadratic.h" -#include "mliap_model_nn.h" #include "mliap_descriptor_snap.h" #ifdef MLIAP_PYTHON #include "mliap_model_python.h" @@ -153,10 +152,6 @@ void PairMLIAP::settings(int narg, char ** arg) if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command"); model = new MLIAPModelQuadratic(lmp,arg[iarg+2]); iarg += 3; - } else if (strcmp(arg[iarg+1],"nn") == 0) { - if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command"); - model = new MLIAPModelNN(lmp,arg[iarg+2]); - iarg += 3; #ifdef MLIAP_PYTHON } else if (strcmp(arg[iarg+1],"mliappy") == 0) { if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command"); diff --git a/src/MLIAP/pair_mliap.h b/src/MLIAP/pair_mliap.h old mode 100644 new mode 100755 From 2512b3b942cdd06d054b5d124eaac6b1744e9923 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Pedro=20Antonio=20Santos=20Fl=C3=B3rez?= Date: Tue, 16 Feb 2021 12:28:11 -0300 Subject: [PATCH 086/731] Adding nn model --- src/MLIAP/mliap_model_nn.cpp | 393 +++++++++++++++++++++++++++++++++++ src/MLIAP/mliap_model_nn.h | 68 ++++++ src/MLIAP/pair_mliap.cpp | 5 + 3 files changed, 466 insertions(+) create mode 100644 src/MLIAP/mliap_model_nn.cpp create mode 100644 src/MLIAP/mliap_model_nn.h mode change 100755 => 100644 src/MLIAP/pair_mliap.cpp diff --git a/src/MLIAP/mliap_model_nn.cpp b/src/MLIAP/mliap_model_nn.cpp new file mode 100644 index 0000000000..8d8be35d0e --- /dev/null +++ b/src/MLIAP/mliap_model_nn.cpp @@ -0,0 +1,393 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + 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 "mliap_model_nn.h" +#include "pair_mliap.h" +#include "mliap_data.h" +#include "error.h" + +#include "comm.h" +#include "memory.h" +#include "tokenizer.h" + +using namespace LAMMPS_NS; + +#define MAXLINE 1024 + +/* ---------------------------------------------------------------------- */ + +MLIAPModelNN::MLIAPModelNN(LAMMPS* lmp, char* coefffilename) : + MLIAPModel(lmp, coefffilename) +{ + coeffelem = nullptr; + nnodes = nullptr; + activation = nullptr; + scale = nullptr; + if (coefffilename) read_coeffs(coefffilename); +} + +/* ---------------------------------------------------------------------- */ + +MLIAPModelNN::~MLIAPModelNN() +{ + memory->destroy(coeffelem); + memory->destroy(nnodes); + memory->destroy(activation); + memory->destroy(scale); +} + +/* ---------------------------------------------------------------------- + get number of parameters + ---------------------------------------------------------------------- */ + +int MLIAPModelNN::get_nparams() +{ + if (nparams == 0) { + if (ndescriptors == 0) error->all(FLERR,"ndescriptors not defined"); + } + return nparams; +} + +void MLIAPModelNN::read_coeffs(char *coefffilename) +{ + + // open coefficient file on proc 0 + + FILE *fpcoeff; + if (comm->me == 0) { + fpcoeff = utils::open_potential(coefffilename,lmp,nullptr); + if (fpcoeff == nullptr) + error->one(FLERR,fmt::format("Cannot open MLIAPModel coeff file {}: {}", + coefffilename,utils::getsyserror())); + } + + char line[MAXLINE],*ptr, *tstr; + int eof = 0; + + int n; + int nwords = 0; + while (nwords == 0) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpcoeff); + if (ptr == nullptr) { + eof = 1; + fclose(fpcoeff); + } else n = strlen(line) + 1; + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(&n,1,MPI_INT,0,world); + MPI_Bcast(line,n,MPI_CHAR,0,world); + + // strip comment, skip line if blank + + if ((ptr = strchr(line,'#'))) *ptr = '\0'; + if ((ptr = strstr(line,"nn"))) { + *ptr = '\0'; + } + nwords = utils::count_words(line); + } + if (nwords != 2) + error->all(FLERR,"Incorrect format in MLIAPModel coefficient file"); + + // words = ptrs to all words in line + // strip single and double quotes from words + + try { + ValueTokenizer coeffs(line); + nelements = coeffs.next_int(); + nparams = coeffs.next_int(); + } catch (TokenizerException &e) { + error->all(FLERR,fmt::format("Incorrect format in MLIAPModel coefficient " + "file: {}",e.what())); + } + + // set up coeff lists + + memory->create(coeffelem,nelements,nparams,"mliap_snap_model:coeffelem"); + + int stats = 0; + int ielem = 0; + int l = 0; + + while (1) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpcoeff); + if (ptr == nullptr) { + eof = 1; + fclose(fpcoeff); + } else n = strlen(line) + 1; + } + + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(&n,1,MPI_INT,0,world); + MPI_Bcast(line,n,MPI_CHAR,0,world); + + // strip comment, skip line if blank + + if ((ptr = strchr(line,'#'))) *ptr = '\0'; + nwords = utils::trim_and_count_words(line); + if (nwords == 0) continue; + + if (stats == 0) { // Header NET + tstr = strtok(line,"' \t\n\r\f"); + if (strncmp(tstr, "NET", 3) != 0) error->all(FLERR,"Incorrect format in NET coefficient file"); + + ndescriptors = atoi(strtok(nullptr,"' \t\n\r\f")); + nlayers = atoi(strtok(nullptr,"' \t\n\r\f")); + + memory->create(activation,nlayers,"mliap_model:activation"); + memory->create(nnodes,nlayers,"mliap_model:nnodes"); + memory->create(scale,nelements,2,ndescriptors,"mliap_model:scale"); + + for (int ilayer = 0; ilayer < nlayers; ilayer++) { + tstr = strtok(NULL,"' \t\n\r\f"); + nnodes[ilayer] = atoi(strtok(NULL,"' \t\n\r\f")); + + if (strncmp(tstr, "linear", 6) == 0) activation[ilayer] = 0; + else if (strncmp(tstr, "sigmoid", 7) == 0) activation[ilayer] = 1; + else if (strncmp(tstr, "tanh", 4) == 0) activation[ilayer] = 2; + else if (strncmp(tstr, "relu", 4) == 0) activation[ilayer] = 3; + else activation[ilayer] = 4; + } + + stats = 1; + + } else if (stats == 1) { + scale[ielem][0][l] = atof(strtok(line,"' \t\n\r\f")); + for (int icoeff = 1; icoeff < nwords; icoeff++) { + scale[ielem][0][l+icoeff] = atof(strtok(nullptr,"' \t\n\r\f")); + } + l += nwords; + if (l == ndescriptors) { + stats = 2; + l = 0; + } + + } else if (stats == 2) { + scale[ielem][1][l] = atof(strtok(line,"' \t\n\r\f")); + for (int icoeff = 1; icoeff < nwords; icoeff++) { + scale[ielem][1][l+icoeff] = atof(strtok(nullptr,"' \t\n\r\f")); + } + l += nwords; + if (l == ndescriptors) { + stats = 3; + l = 0; + } + + // set up coeff lists + + } else if (stats == 3) { + // if (nwords > 30) error->all(FLERR,"Wrong number of items per line, max 30"); + + coeffelem[ielem][l] = atof(strtok(line,"' \t\n\r\f")); + for (int icoeff = 1; icoeff < nwords; icoeff++) { + coeffelem[ielem][l+icoeff] = atof(strtok(nullptr,"' \t\n\r\f")); + } + l += nwords; + if (l == nparams) { + stats = 0; + ielem++; + } + } + } + if (comm->me == 0) fclose(fpcoeff); +} + + +/* ---------------------------------------------------------------------- + Calculate model gradients w.r.t descriptors + for each atom beta_i = dE(B_i)/dB_i + ---------------------------------------------------------------------- */ + +void MLIAPModelNN::compute_gradients(MLIAPData* data) +{ + data->energy = 0.0; + + for (int ii = 0; ii < data->natoms; ii++) { + const int ielem = data->ielems[ii]; + const int nl = nlayers; + + double* coeffi = coeffelem[ielem]; + double** scalei = scale[ielem]; + double **nodes, **dnodes, **bnodes; + + nodes = new double*[nl]; + dnodes = new double*[nl]; + bnodes = new double*[nl]; + for (int l=0; lndescriptors; icoeff++) { + nodes[0][n] += coeffi[n*((data->ndescriptors)+1)+icoeff+1] * (data->descriptors[ii][icoeff] - scalei[0][icoeff]) / scalei[1][icoeff]; + } + if (activation[0] == 1) { + nodes[0][n] = sigm(nodes[0][n] + coeffi[n*((data->ndescriptors)+1)], dnodes[0][n]); + } + else if (activation[0] == 2) { + nodes[0][n] = tanh(nodes[0][n] + coeffi[n*((data->ndescriptors)+1)], dnodes[0][n]); + } + else if (activation[0] == 3) { + nodes[0][n] = relu(nodes[0][n] + coeffi[n*((data->ndescriptors)+1)], dnodes[0][n]); + } + else { + nodes[0][n] += coeffi[n*((data->ndescriptors)+1)]; + dnodes[0][n] = 1; + } + } + + // hidden~output + int k = 0; + if (nl > 1) { + k += ((data->ndescriptors)+1)*nnodes[0]; + for (int l=1; l < nl; l++) { + for (int n=0; n < nnodes[l]; n++) { + nodes[l][n] = 0; + for (int j=0; j < nnodes[l-1]; j++) { + nodes[l][n] += coeffi[k+n*(nnodes[l-1]+1)+j+1] * nodes[l-1][j]; + } + if (activation[l] == 1) { + nodes[l][n] = sigm(nodes[l][n] + coeffi[k+n*(nnodes[l-1]+1)], dnodes[l][n]); + } + else if (activation[l] == 2) { + nodes[l][n] = tanh(nodes[l][n] + coeffi[k+n*(nnodes[l-1]+1)], dnodes[l][n]); + } + else if (activation[l] == 3) { + nodes[l][n] = relu(nodes[l][n] + coeffi[k+n*(nnodes[l-1]+1)], dnodes[l][n]); + } + else { + nodes[l][n] += coeffi[k+n*(nnodes[l-1]+1)]; + dnodes[l][n] = 1; + } + } + k += (nnodes[l-1]+1)*nnodes[l]; + } + } + + // backwardprop + // output layer dnode initialized to 1. + + for (int n=0; n 1) { + for (int l=nl-1; l>0; l--) { + k -= (nnodes[l-1]+1)*nnodes[l]; + for (int n=0; n= 1) { + bnodes[l-1][n] *= dnodes[l-1][n]; + } + } + } + } + + for (int icoeff = 0; icoeff < data->ndescriptors; icoeff++) { + data->betas[ii][icoeff] = 0; + for (int j=0; jbetas[ii][icoeff] += coeffi[j*((data->ndescriptors)+1)+icoeff+1] * bnodes[0][j]; + } + data->betas[ii][icoeff] = data->betas[ii][icoeff]/scalei[1][icoeff]; + } + + if (data->eflag) { + + // energy of atom I (E_i) + + double etmp = nodes[nl-1][0]; + + data->energy += etmp; + data->eatoms[ii] = etmp; + } + // Deleting the variables + + for (int n=0; nall(FLERR,"compute_gradgrads not implemented"); +} + +/* ---------------------------------------------------------------------- + calculate gradients of forces w.r.t. parameters + egradient is derivative of energy w.r.t. parameters + ---------------------------------------------------------------------- */ + +void MLIAPModelNN::compute_force_gradients(class MLIAPData* data) +{ + error->all(FLERR,"compute_force_gradients not implemented"); +} + +/* ---------------------------------------------------------------------- + count the number of non-zero entries in gamma matrix + ---------------------------------------------------------------------- */ + +int MLIAPModelNN::get_gamma_nnz(class MLIAPData* data) +{ + // todo: get_gamma_nnz + return 0; +} + +double MLIAPModelNN::memory_usage() +{ + double bytes = 0; + + bytes += (double)nelements*nparams*sizeof(double); // coeffelem + bytes += (double)nelements*2*ndescriptors*sizeof(double); // scale + bytes += (int)nlayers*sizeof(int); // nnodes + bytes += (int)nlayers*sizeof(int); // activation + return bytes; +} diff --git a/src/MLIAP/mliap_model_nn.h b/src/MLIAP/mliap_model_nn.h new file mode 100644 index 0000000000..8facf9d446 --- /dev/null +++ b/src/MLIAP/mliap_model_nn.h @@ -0,0 +1,68 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + 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 LMP_MLIAP_MODEL_NN_H +#define LMP_MLIAP_MODEL_NN_H + +#include "mliap_model.h" +#include + +namespace LAMMPS_NS { + +class MLIAPModelNN : public MLIAPModel { +public: + MLIAPModelNN(LAMMPS*, char* = nullptr); + ~MLIAPModelNN(); + virtual int get_nparams(); + virtual int get_gamma_nnz(class MLIAPData*); + virtual void compute_gradients(class MLIAPData*); + virtual void compute_gradgrads(class MLIAPData*); + virtual void compute_force_gradients(class MLIAPData*); + virtual double memory_usage(); + + int nlayers; // number of layers per element + +protected: + int *activation; // activation functions + int *nnodes; // number of nodes per layer + double ***scale; // element scale values + double **coeffelem; // element coefficients + virtual void read_coeffs(char *); +}; + +} + +static inline double sigm(double x, double &deriv) { + double expl = 1./(1.+exp(-x)); + deriv = expl*(1-expl); + return expl; +} + +static inline double tanh(double x, double &deriv) { + double expl = 2./(1.+exp(-2.*x))-1; + deriv = 1.-expl*expl; + return expl; +} + +static inline double relu(double x, double &deriv) { + if (x > 0) { + deriv = 1.; + return x; + } else { + deriv = 0.; + return 0; + } +} + +#endif + diff --git a/src/MLIAP/pair_mliap.cpp b/src/MLIAP/pair_mliap.cpp old mode 100755 new mode 100644 index ef8a4c974e..f280795399 --- a/src/MLIAP/pair_mliap.cpp +++ b/src/MLIAP/pair_mliap.cpp @@ -20,6 +20,7 @@ #include "mliap_data.h" #include "mliap_model_linear.h" #include "mliap_model_quadratic.h" +#include "mliap_model_nn.h" #include "mliap_descriptor_snap.h" #ifdef MLIAP_PYTHON #include "mliap_model_python.h" @@ -152,6 +153,10 @@ void PairMLIAP::settings(int narg, char ** arg) if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command"); model = new MLIAPModelQuadratic(lmp,arg[iarg+2]); iarg += 3; + } else if (strcmp(arg[iarg+1],"nn") == 0) { + if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command"); + model = new MLIAPModelNN(lmp,arg[iarg+2]); + iarg += 3; #ifdef MLIAP_PYTHON } else if (strcmp(arg[iarg+1],"mliappy") == 0) { if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command"); From 96643cc5ec37badc956ce6944f71e18b94b5ebf8 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Pedro=20Antonio=20Santos=20Fl=C3=B3rez?= Date: Tue, 16 Feb 2021 12:31:29 -0300 Subject: [PATCH 087/731] Updating README file --- src/MLIAP/README.md | 41 +++++++++++++++++++++++++++++++++++++++++ 1 file changed, 41 insertions(+) create mode 100644 src/MLIAP/README.md diff --git a/src/MLIAP/README.md b/src/MLIAP/README.md new file mode 100644 index 0000000000..65e6a4cc36 --- /dev/null +++ b/src/MLIAP/README.md @@ -0,0 +1,41 @@ +This package provides a general interface to families of machine-learning interatomic potentials (MLIAPs). +This interface consists of a `mliap pair style` and a `mliap compute`. +The `mliap pair style` is used when running simulations with energies and +forces calculated by an MLIAP. The interface allows separate +definitions of the interatomic potential functional form (`model`) +and the geometric quantities that characterize the atomic positions +(`descriptor`). By defining `model` and `descriptor` separately, +it is possible to use many different models with a given descriptor, +or many different descriptors with a given model. The pair_style +supports the following models: + +- `linear`, +- `quadratic`, +- `nn` (neural networks) +- `mliappy` (general Python interface to things like PyTorch). + +It currently supports only one class of descriptors, `sna`, the SNAP descriptors. +It is straightforward to add new descriptor and model styles. + +The `mliap compute` style provides gradients of the energy, force, +and stress tensor w.r.t. model parameters. +These are useful when training MLIAPs to match target data. +Any `model` or `descriptor` that has been implemented for the +`mliap` pair style can also be accessed by the `mliap` compute. +In addition to the energy, force, and stress gradients, w.r.t. +each `model` parameter, the compute also calculates the energy, +force, and stress contributions from a user-specified +reference potential. + +## Generating the model files from the third-party packages +- To train the `linear` and `quardratic` model with the SNAP descritptors, see the examples in [FitSNAP](https://github.com/FitSNAP/FitSNAP). +- To train the `nn` model with the SNAP descriptors, check the examples in [PyXtal\_FF](https://github.com/qzhu2017/PyXtal_FF). + +## Building MLIAP with Python support + +The `mliappy` energy model requires that the MLIAP package be compiled with Python support enabled. This extension, written by Nick Lubbers (LANL), provides a coupling to PyTorch and other Python modules. This should be automatically enabled by default if the prerequisite software is installed. It can be enforced during CMake configuration by setting the variable `MLIAP_ENABLE_PYTHON=yes` or for conventional build by adding `-DMLIAP_PYTHON` to the `LMP_INC` variable in your makefile and running the cythonize script on the .pyx file(s) copied to the src folder. + +This requires to also install the PYTHON package and have the [cython](https://cython.org) software installed. During configuration/compilation +the cythonize script will be used to convert the provided .pyx file(s) to C++ code. Please do not run the cythonize script in the src/MLIAP folder. If you have done so by accident, you need to delete the generated .cpp and .h file(s) in the src/MLIAP folder or there may be problems during compilation. + +More information on building LAMMPS with this package is [here](https://lammps.sandia.gov/doc/Build_extras.html#mliap). From e7a37877c0debded037ae8dde9508ccd03f10307 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 16 Feb 2021 11:40:25 -0500 Subject: [PATCH 088/731] apply changes to doc Makefile to limit the impact of SNL network config changes --- doc/Makefile | 8 +++++--- doc/utils/requirements.txt | 2 +- 2 files changed, 6 insertions(+), 4 deletions(-) diff --git a/doc/Makefile b/doc/Makefile index 6032aff45f..7deaaf2a2e 100644 --- a/doc/Makefile +++ b/doc/Makefile @@ -47,6 +47,8 @@ HAS_PDFLATEX = YES endif endif +# override settings for PIP commands +# PIP_OPTIONS = --cert /etc/pki/ca-trust/extracted/openssl/ca-bundle.trust.crt --proxy http://proxy.mydomain.org #SPHINXEXTRA = -j $(shell $(PYTHON) -c 'import multiprocessing;print(multiprocessing.cpu_count())') $(shell test -f $(BUILDDIR)/doxygen/xml/run.stamp && printf -- "-E") @@ -228,13 +230,13 @@ $(VENV): @( \ $(VIRTUALENV) -p $(PYTHON) $(VENV); \ . $(VENV)/bin/activate; \ - pip install --upgrade pip; \ - pip install -r $(BUILDDIR)/utils/requirements.txt; \ + pip $(PIP_OPTIONS) install --upgrade pip; \ + pip $(PIP_OPTIONS) install -r $(BUILDDIR)/utils/requirements.txt; \ deactivate;\ ) $(MATHJAX): - @git clone --depth 1 https://github.com/mathjax/MathJax.git $@ + @git clone --depth 1 git://github.com/mathjax/MathJax.git $@ $(TXT2RST) $(ANCHORCHECK): $(VENV) @( \ diff --git a/doc/utils/requirements.txt b/doc/utils/requirements.txt index e025e23b09..00fa6ecfaf 100644 --- a/doc/utils/requirements.txt +++ b/doc/utils/requirements.txt @@ -1,6 +1,6 @@ Sphinx sphinxcontrib-spelling -git+https://github.com/akohlmey/sphinx-fortran@parallel-read +git+git://github.com/akohlmey/sphinx-fortran@parallel-read sphinx_tabs breathe Pygments From 7bdbdad2719fa4abcc431402946199a4fe38b9f9 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Pedro=20Antonio=20Santos=20Fl=C3=B3rez?= Date: Tue, 16 Feb 2021 14:07:16 -0300 Subject: [PATCH 089/731] Update mliap_model_nn.cpp --- src/MLIAP/mliap_model_nn.cpp | 173 +++++++++++++++++------------------ 1 file changed, 85 insertions(+), 88 deletions(-) diff --git a/src/MLIAP/mliap_model_nn.cpp b/src/MLIAP/mliap_model_nn.cpp index 8d8be35d0e..018641e3c9 100644 --- a/src/MLIAP/mliap_model_nn.cpp +++ b/src/MLIAP/mliap_model_nn.cpp @@ -92,9 +92,6 @@ void MLIAPModelNN::read_coeffs(char *coefffilename) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - if ((ptr = strstr(line,"nn"))) { - *ptr = '\0'; - } nwords = utils::count_words(line); } if (nwords != 2) @@ -116,93 +113,93 @@ void MLIAPModelNN::read_coeffs(char *coefffilename) memory->create(coeffelem,nelements,nparams,"mliap_snap_model:coeffelem"); - int stats = 0; - int ielem = 0; - int l = 0; + int stats = 0; + int ielem = 0; + int l = 0; - while (1) { - if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fpcoeff); - if (ptr == nullptr) { - eof = 1; - fclose(fpcoeff); - } else n = strlen(line) + 1; - } - - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - - // strip comment, skip line if blank - - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = utils::trim_and_count_words(line); - if (nwords == 0) continue; - - if (stats == 0) { // Header NET - tstr = strtok(line,"' \t\n\r\f"); - if (strncmp(tstr, "NET", 3) != 0) error->all(FLERR,"Incorrect format in NET coefficient file"); - - ndescriptors = atoi(strtok(nullptr,"' \t\n\r\f")); - nlayers = atoi(strtok(nullptr,"' \t\n\r\f")); - - memory->create(activation,nlayers,"mliap_model:activation"); - memory->create(nnodes,nlayers,"mliap_model:nnodes"); - memory->create(scale,nelements,2,ndescriptors,"mliap_model:scale"); - - for (int ilayer = 0; ilayer < nlayers; ilayer++) { - tstr = strtok(NULL,"' \t\n\r\f"); - nnodes[ilayer] = atoi(strtok(NULL,"' \t\n\r\f")); - - if (strncmp(tstr, "linear", 6) == 0) activation[ilayer] = 0; - else if (strncmp(tstr, "sigmoid", 7) == 0) activation[ilayer] = 1; - else if (strncmp(tstr, "tanh", 4) == 0) activation[ilayer] = 2; - else if (strncmp(tstr, "relu", 4) == 0) activation[ilayer] = 3; - else activation[ilayer] = 4; - } - - stats = 1; - - } else if (stats == 1) { - scale[ielem][0][l] = atof(strtok(line,"' \t\n\r\f")); - for (int icoeff = 1; icoeff < nwords; icoeff++) { - scale[ielem][0][l+icoeff] = atof(strtok(nullptr,"' \t\n\r\f")); - } - l += nwords; - if (l == ndescriptors) { - stats = 2; - l = 0; - } - - } else if (stats == 2) { - scale[ielem][1][l] = atof(strtok(line,"' \t\n\r\f")); - for (int icoeff = 1; icoeff < nwords; icoeff++) { - scale[ielem][1][l+icoeff] = atof(strtok(nullptr,"' \t\n\r\f")); - } - l += nwords; - if (l == ndescriptors) { - stats = 3; - l = 0; - } - - // set up coeff lists - - } else if (stats == 3) { - // if (nwords > 30) error->all(FLERR,"Wrong number of items per line, max 30"); - - coeffelem[ielem][l] = atof(strtok(line,"' \t\n\r\f")); - for (int icoeff = 1; icoeff < nwords; icoeff++) { - coeffelem[ielem][l+icoeff] = atof(strtok(nullptr,"' \t\n\r\f")); - } - l += nwords; - if (l == nparams) { - stats = 0; - ielem++; - } - } + while (1) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpcoeff); + if (ptr == nullptr) { + eof = 1; + fclose(fpcoeff); + } else n = strlen(line) + 1; } - if (comm->me == 0) fclose(fpcoeff); + + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(&n,1,MPI_INT,0,world); + MPI_Bcast(line,n,MPI_CHAR,0,world); + + // strip comment, skip line if blank + + if ((ptr = strchr(line,'#'))) *ptr = '\0'; + nwords = utils::trim_and_count_words(line); + if (nwords == 0) continue; + + if (stats == 0) { // Header NET + tstr = strtok(line,"' \t\n\r\f"); + if (strncmp(tstr, "NET", 3) != 0) error->all(FLERR,"Incorrect format in MLIAPModel coefficient file"); + + ndescriptors = atoi(strtok(nullptr,"' \t\n\r\f")); + nlayers = atoi(strtok(nullptr,"' \t\n\r\f")); + + memory->create(activation,nlayers,"mliap_model:activation"); + memory->create(nnodes,nlayers,"mliap_model:nnodes"); + memory->create(scale,nelements,2,ndescriptors,"mliap_model:scale"); + + for (int ilayer = 0; ilayer < nlayers; ilayer++) { + tstr = strtok(NULL,"' \t\n\r\f"); + nnodes[ilayer] = atoi(strtok(NULL,"' \t\n\r\f")); + + if (strncmp(tstr, "linear", 6) == 0) activation[ilayer] = 0; + else if (strncmp(tstr, "sigmoid", 7) == 0) activation[ilayer] = 1; + else if (strncmp(tstr, "tanh", 4) == 0) activation[ilayer] = 2; + else if (strncmp(tstr, "relu", 4) == 0) activation[ilayer] = 3; + else activation[ilayer] = 4; + } + + stats = 1; + + } else if (stats == 1) { + scale[ielem][0][l] = atof(strtok(line,"' \t\n\r\f")); + for (int icoeff = 1; icoeff < nwords; icoeff++) { + scale[ielem][0][l+icoeff] = atof(strtok(nullptr,"' \t\n\r\f")); + } + l += nwords; + if (l == ndescriptors) { + stats = 2; + l = 0; + } + + } else if (stats == 2) { + scale[ielem][1][l] = atof(strtok(line,"' \t\n\r\f")); + for (int icoeff = 1; icoeff < nwords; icoeff++) { + scale[ielem][1][l+icoeff] = atof(strtok(nullptr,"' \t\n\r\f")); + } + l += nwords; + if (l == ndescriptors) { + stats = 3; + l = 0; + } + + // set up coeff lists + + } else if (stats == 3) { + if (nwords > 30) error->all(FLERR,"Incorrect format in MLIAPModel coefficient file"); + + coeffelem[ielem][l] = atof(strtok(line,"' \t\n\r\f")); + for (int icoeff = 1; icoeff < nwords; icoeff++) { + coeffelem[ielem][l+icoeff] = atof(strtok(nullptr,"' \t\n\r\f")); + } + l += nwords; + if (l == nparams) { + stats = 0; + ielem++; + } + } + } + if (comm->me == 0) fclose(fpcoeff); } From b37ae4aea6560c9a61d2b9b935f356c865aabfd0 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 16 Feb 2021 12:26:59 -0500 Subject: [PATCH 090/731] propagate PIP_OPTIONS change to CMake doc build module --- cmake/Modules/Documentation.cmake | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/cmake/Modules/Documentation.cmake b/cmake/Modules/Documentation.cmake index 189c32e301..5a42244b9e 100644 --- a/cmake/Modules/Documentation.cmake +++ b/cmake/Modules/Documentation.cmake @@ -50,9 +50,9 @@ if(BUILD_DOC) OUTPUT ${DOC_BUILD_DIR}/requirements.txt DEPENDS docenv ${DOCENV_REQUIREMENTS_FILE} COMMAND ${CMAKE_COMMAND} -E copy ${DOCENV_REQUIREMENTS_FILE} ${DOC_BUILD_DIR}/requirements.txt - COMMAND ${DOCENV_BINARY_DIR}/pip install --upgrade pip - COMMAND ${DOCENV_BINARY_DIR}/pip install --upgrade ${LAMMPS_DOC_DIR}/utils/converters - COMMAND ${DOCENV_BINARY_DIR}/pip install --use-feature=2020-resolver -r ${DOC_BUILD_DIR}/requirements.txt --upgrade + COMMAND ${DOCENV_BINARY_DIR}/pip $ENV{PIP_OPTIONS} install --upgrade pip + COMMAND ${DOCENV_BINARY_DIR}/pip $ENV{PIP_OPTIONS} install --upgrade ${LAMMPS_DOC_DIR}/utils/converters + COMMAND ${DOCENV_BINARY_DIR}/pip $ENV{PIP_OPTIONS} install -r ${DOC_BUILD_DIR}/requirements.txt --upgrade ) # download mathjax distribution and unpack to folder "mathjax" From 57b630acbbf509baf9d2c5c6a6c2025728fa8274 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 16 Feb 2021 12:32:37 -0500 Subject: [PATCH 091/731] update documentation for building the manual with PIP_OPTIONS settings --- doc/src/Build_manual.rst | 11 +++++++++-- 1 file changed, 9 insertions(+), 2 deletions(-) diff --git a/doc/src/Build_manual.rst b/doc/src/Build_manual.rst index 59e4e3235b..3bf0337b31 100644 --- a/doc/src/Build_manual.rst +++ b/doc/src/Build_manual.rst @@ -74,7 +74,11 @@ For the documentation build a python virtual environment is set up in the folder ``doc/docenv`` and various python packages are installed into that virtual environment via the ``pip`` tool. For rendering embedded LaTeX code also the `MathJax `_ JavaScript -engine needs to be downloaded. +engine needs to be downloaded. If you need to pass additional options +to the pip commands to work (e.g. to use a web proxy or to point to +additional SSL certificates) you can set them via the ``PIP_OPTIONS`` +environment variable or uncomment and edit the ``PIP_OPTIONS`` setting +at beginning of the makefile. The actual translation is then done via ``make`` commands in the doc folder. The following ``make`` commands are available: @@ -108,7 +112,10 @@ installation of the HTML manual pages into the "install" step when installing LAMMPS after the CMake build via ``cmake --build . --target install``. The documentation build is included in the default build target, but can also be requested independently with -``cmake --build . --target doc``. +``cmake --build . --target doc``. If you need to pass additional options +to the pip commands to work (e.g. to use a web proxy or to point to +additional SSL certificates) you can set them via the ``PIP_OPTIONS`` +environment variable. .. code-block:: bash From f929e57261da982e140526a7a41aa17baa825e8f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 16 Feb 2021 14:38:03 -0500 Subject: [PATCH 092/731] avoid loading mpi4py if the LAMMPS executable has been built without MPI --- python/lammps/core.py | 25 +++++++++++++------------ 1 file changed, 13 insertions(+), 12 deletions(-) diff --git a/python/lammps/core.py b/python/lammps/core.py index 1a4650c285..8639743a75 100644 --- a/python/lammps/core.py +++ b/python/lammps/core.py @@ -286,15 +286,16 @@ class lammps(object): self.lib.lammps_fix_external_set_energy_global = [c_void_p, c_char_p, c_double] self.lib.lammps_fix_external_set_virial_global = [c_void_p, c_char_p, POINTER(c_double)] - # detect if Python is using version of mpi4py that can pass a communicator - + # detect if Python is using a version of mpi4py that can pass communicators + # only needed if LAMMPS has been compiled with MPI support. self.has_mpi4py = False - 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'] - except: - pass + 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'] + except: + pass # if no ptr provided, create an instance of LAMMPS # don't know how to pass an MPI communicator from PyPar @@ -307,18 +308,18 @@ class lammps(object): if not ptr: - # with mpi4py v2, can pass MPI communicator to LAMMPS + # with mpi4py v2+, we can pass MPI communicators to LAMMPS # need to adjust for type of MPI communicator object # allow for int (like MPICH) or void* (like OpenMPI) - if self.has_mpi4py and self.has_mpi_support: + if self.has_mpi_support and self.has_mpi4py: from mpi4py import MPI self.MPI = MPI if comm: - if not self.has_mpi4py: - raise Exception('Python mpi4py version is not 2 or 3') 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') if self.MPI._sizeof(self.MPI.Comm) == sizeof(c_int): MPI_Comm = c_int else: From 742eebec2d533ef113b595f656dcf6ce2073a181 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 16 Feb 2021 20:22:18 -0500 Subject: [PATCH 093/731] support checking the size of MPI communicators and fail if LAMMPS and mpi4py have a mismatch --- python/lammps/core.py | 4 ++++ src/library.cpp | 8 +++++--- 2 files changed, 9 insertions(+), 3 deletions(-) diff --git a/python/lammps/core.py b/python/lammps/core.py index 8639743a75..e13bf9585b 100644 --- a/python/lammps/core.py +++ b/python/lammps/core.py @@ -325,6 +325,10 @@ class lammps(object): else: MPI_Comm = c_void_p + # Detect whether LAMMPS and mpi4py definitely use different MPI libs + if sizeof(MPI_Comm) != self.lib.lammps_config_has_mpi_support(): + raise Exception('Inconsistent MPI library in LAMMPS and mpi4py') + narg = 0 cargs = None if cmdargs: diff --git a/src/library.cpp b/src/library.cpp index 71bf205d90..2a7bbf07b3 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -4128,16 +4128,18 @@ void lammps_get_os_info(char *buffer, int buf_size) /* ---------------------------------------------------------------------- */ /** This function is used to query whether LAMMPS was compiled with - * a real MPI library or in serial. + * a real MPI library or in serial. For the real MPI library it + * reports the size of the MPI communicator in bytes (4 or 8), + * which allows to check for compatibility with a hosting code. * - * \return 0 when compiled with MPI STUBS, otherwise 1 */ + * \return 0 when compiled with MPI STUBS, otherwise the MPI_Comm size in bytes */ int lammps_config_has_mpi_support() { #ifdef MPI_STUBS return 0; #else - return 1; + return sizeof(MPI_Comm); #endif } From 61585b1eb6a0e9c1124a2aa718cc970f23607c27 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 17 Feb 2021 15:02:02 -0500 Subject: [PATCH 094/731] make MPI STUBS a C++ library so its symbols won't collide when loading a real MPI library --- cmake/CMakeLists.txt | 3 +-- cmake/Modules/Packages/MESSAGE.cmake | 5 ++--- src/STUBS/Makefile | 6 +++--- src/STUBS/Makefile.mingw32-cross | 6 +++--- src/STUBS/Makefile.mingw64-cross | 6 +++--- src/STUBS/{mpi.c => mpi.cpp} | 0 src/STUBS/mpi.h | 15 ++++++++------- 7 files changed, 20 insertions(+), 21 deletions(-) rename src/STUBS/{mpi.c => mpi.cpp} (100%) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 2d259791f2..aefa9cd597 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -156,8 +156,7 @@ if(BUILD_MPI) endif() endif() else() - enable_language(C) - file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.c) + file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.cpp) add_library(mpi_stubs STATIC ${MPI_SOURCES}) set_target_properties(mpi_stubs PROPERTIES OUTPUT_NAME lammps_mpi_stubs${LAMMPS_MACHINE}) target_include_directories(mpi_stubs PUBLIC $) diff --git a/cmake/Modules/Packages/MESSAGE.cmake b/cmake/Modules/Packages/MESSAGE.cmake index fb62763828..6ff4e322aa 100644 --- a/cmake/Modules/Packages/MESSAGE.cmake +++ b/cmake/Modules/Packages/MESSAGE.cmake @@ -2,9 +2,8 @@ if(LAMMPS_SIZES STREQUAL BIGBIG) message(FATAL_ERROR "The MESSAGE Package is not compatible with -DLAMMPS_BIGBIG") endif() option(MESSAGE_ZMQ "Use ZeroMQ in MESSAGE package" OFF) -file(GLOB_RECURSE cslib_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.F - ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.c - ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.cpp) +file(GLOB_RECURSE cslib_SOURCES + ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.cpp) add_library(cslib STATIC ${cslib_SOURCES}) target_compile_definitions(cslib PRIVATE -DLAMMPS_${LAMMPS_SIZES}) diff --git a/src/STUBS/Makefile b/src/STUBS/Makefile index 3c3c3b46d9..c9b6fdb65a 100644 --- a/src/STUBS/Makefile +++ b/src/STUBS/Makefile @@ -11,13 +11,13 @@ SHELL = /bin/sh # Files -SRC = mpi.c +SRC = mpi.cpp INC = mpi.h # Definitions EXE = libmpi_stubs.a -OBJ = $(SRC:.c=.o) +OBJ = $(SRC:.cpp=.o) # System-specific settings @@ -36,7 +36,7 @@ clean: # Compilation rules -.c.o: +.cpp.o: $(CC) $(CCFLAGS) -c $< # Individual dependencies diff --git a/src/STUBS/Makefile.mingw32-cross b/src/STUBS/Makefile.mingw32-cross index 4144954ec7..2934bbd468 100644 --- a/src/STUBS/Makefile.mingw32-cross +++ b/src/STUBS/Makefile.mingw32-cross @@ -5,17 +5,17 @@ SHELL = /bin/sh # Files -SRC = mpi.c +SRC = mpi.cpp INC = mpi.h # Definitions EXE = libmpi_mingw32.a -OBJ = $(SRC:%.c=%_mingw32.o) +OBJ = $(SRC:%.cpp=%_mingw32.o) # System-specific settings -CC = i686-w64-mingw32-gcc +CC = i686-w64-mingw32-g++ CCFLAGS = -O2 -Wall -march=i686 -mtune=generic -mfpmath=387 -mpc64 -I. ARCHIVE = i686-w64-mingw32-ar ARCHFLAG = rs diff --git a/src/STUBS/Makefile.mingw64-cross b/src/STUBS/Makefile.mingw64-cross index 70b971f262..e62d5dcbe1 100644 --- a/src/STUBS/Makefile.mingw64-cross +++ b/src/STUBS/Makefile.mingw64-cross @@ -5,17 +5,17 @@ SHELL = /bin/sh # Files -SRC = mpi.c +SRC = mpi.cpp INC = mpi.h # Definitions EXE = libmpi_mingw64.a -OBJ = $(SRC:%.c=%_mingw64.o) +OBJ = $(SRC:%.cpp=%_mingw64.o) # System-specific settings -CC = x86_64-w64-mingw32-gcc +CC = x86_64-w64-mingw32-g++ CCFLAGS = -O2 -Wall -march=core2 -mtune=core2 -msse2 -mpc64 -I. ARCHIVE = x86_64-w64-mingw32-ar ARCHFLAG = rs diff --git a/src/STUBS/mpi.c b/src/STUBS/mpi.cpp similarity index 100% rename from src/STUBS/mpi.c rename to src/STUBS/mpi.cpp diff --git a/src/STUBS/mpi.h b/src/STUBS/mpi.h index 063dc542be..28e897960d 100644 --- a/src/STUBS/mpi.h +++ b/src/STUBS/mpi.h @@ -16,12 +16,17 @@ #include -/* use C bindings for MPI interface */ +/* We compile STUBS with C++ so the symbols embedded + * the serial shared library will not collide with any + * corresponding symbols from a real MPI library (which + * uses C bindings). As a consequence the header *must* + * enforce compiling with C++ only. */ -#ifdef __cplusplus -extern "C" { +#ifndef __cplusplus +#error "MPI STUBS must be compiled with a C++ compiler" #endif + /* Dummy defs for MPI stubs */ #define MPI_COMM_WORLD 0 @@ -176,8 +181,4 @@ int MPI_Alltoallv(void *sendbuf, int *sendcounts, int *sdispls, MPI_Datatype recvtype, MPI_Comm comm); /* ---------------------------------------------------------------------- */ -#ifdef __cplusplus -} -#endif - #endif From 1552b0d1d66f1a305456a5a920d1a52204898e2f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 17 Feb 2021 15:19:24 -0500 Subject: [PATCH 095/731] update/correct documentation for changes to the STUBS library and its implications --- doc/src/Build_basics.rst | 2 +- doc/src/Build_link.rst | 16 ++++------------ 2 files changed, 5 insertions(+), 13 deletions(-) diff --git a/doc/src/Build_basics.rst b/doc/src/Build_basics.rst index cb6bd9f6aa..c7baa21e62 100644 --- a/doc/src/Build_basics.rst +++ b/doc/src/Build_basics.rst @@ -95,7 +95,7 @@ standard. A more detailed discussion of that is below. .. note:: - The file ``src/STUBS/mpi.c`` provides a CPU timer function + The file ``src/STUBS/mpi.cpp`` provides a CPU timer function called ``MPI_Wtime()`` that calls ``gettimeofday()``. If your operating system does not support ``gettimeofday()``, you will need to insert code to call another timer. Note that the diff --git a/doc/src/Build_link.rst b/doc/src/Build_link.rst index 3d66371304..5255620231 100644 --- a/doc/src/Build_link.rst +++ b/doc/src/Build_link.rst @@ -20,16 +20,8 @@ the suffix ``.so.0`` (or some other number). .. note:: Care should be taken to use the same MPI library for the calling code - and the LAMMPS library. The ``library.h`` file includes ``mpi.h`` - and uses definitions from it so those need to be available and - consistent. When LAMMPS is compiled with the included STUBS MPI - library, then its ``mpi.h`` file needs to be included. While it is - technically possible to use a full MPI library in the calling code - and link to a serial LAMMPS library compiled with MPI STUBS, it is - recommended to use the *same* MPI library for both, and then use - ``MPI_Comm_split()`` in the calling code to pass a suitable - communicator with a subset of MPI ranks to the function creating the - LAMMPS instance. + and the LAMMPS library unless LAMMPS is to be compiled without (real) + MPI support using the include STUBS MPI library. Link with LAMMPS as a static library ------------------------------------ @@ -110,7 +102,7 @@ executable, that are also required to link the LAMMPS executable. .. code-block:: bash - gcc -c -O -I${HOME}/lammps/src/STUBS -I${HOME}/lammps/src -caller.c + gcc -c -O -I${HOME}/lammps/src -caller.c g++ -o caller caller.o -L${HOME}/lammps/lib/poems \ -L${HOME}/lammps/src/STUBS -L${HOME}/lammps/src \ -llammps_serial -lpoems -lmpi_stubs @@ -174,7 +166,7 @@ the POEMS package installed becomes: .. code-block:: bash - gcc -c -O -I${HOME}/lammps/src/STUBS -I${HOME}/lammps/src -caller.c + gcc -c -O -I${HOME}/lammps/src -caller.c g++ -o caller caller.o -L${HOME}/lammps/src -llammps_serial Locating liblammps.so at runtime From db841dd41278cd3665bc7c8b4fd7baec7db423d2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 17 Feb 2021 15:28:44 -0500 Subject: [PATCH 096/731] correct return value when no packages are installed --- unittest/c-library/test_library_config.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/unittest/c-library/test_library_config.cpp b/unittest/c-library/test_library_config.cpp index f196f800da..8a3d08cb33 100644 --- a/unittest/c-library/test_library_config.cpp +++ b/unittest/c-library/test_library_config.cpp @@ -74,7 +74,7 @@ TEST(LAMMPSConfig, package_name) EXPECT_EQ(lammps_config_package_name(numpkgs + 10, buf, 128), 0); EXPECT_THAT(buf, StrEq("")); } else { - EXPECT_EQ(lammps_config_package_name(0, buf, 128), 1); + EXPECT_EQ(lammps_config_package_name(0, buf, 128), 0); EXPECT_THAT(buf, StrEq("")); } }; From 0c348105181f85e823aee7cbf1e88ea1577ebb4b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 17 Feb 2021 15:29:33 -0500 Subject: [PATCH 097/731] lmp.mpi4py will always be false if LAMMPS has been compiled without MPI support --- unittest/python/python-open.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/unittest/python/python-open.py b/unittest/python/python-open.py index 67500ea6fa..5140ce9185 100644 --- a/unittest/python/python-open.py +++ b/unittest/python/python-open.py @@ -37,7 +37,7 @@ class PythonOpen(unittest.TestCase): lmp=lammps(name=self.machine) self.assertIsNot(lmp.lmp,None) self.assertEqual(lmp.opened,1) - self.assertEqual(has_mpi4py,lmp.has_mpi4py) + self.assertEqual(has_mpi and has_mpi4py,lmp.has_mpi4py) self.assertEqual(has_mpi,lmp.has_mpi_support) lmp.close() self.assertIsNone(lmp.lmp,None) From 1f109b0db29339b05e3199bae3fce7d42acfeb0c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 17 Feb 2021 15:50:45 -0500 Subject: [PATCH 098/731] update unittest for lammps_config_has_mpi() change --- unittest/c-library/test_library_config.cpp | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/unittest/c-library/test_library_config.cpp b/unittest/c-library/test_library_config.cpp index 8a3d08cb33..e5eb044d31 100644 --- a/unittest/c-library/test_library_config.cpp +++ b/unittest/c-library/test_library_config.cpp @@ -200,7 +200,10 @@ TEST(LAMMPSConfig, exceptions) TEST(LAMMPSConfig, mpi_support) { - EXPECT_EQ(lammps_config_has_mpi_support(), LAMMPS_HAS_MPI); + if (LAMMPS_HAS_MPI) + EXPECT_GT(lammps_config_has_mpi_support(), 0); + else + EXPECT_EQ(lammps_config_has_mpi_support(), 0); }; TEST(LAMMPSConfig, png_support) From 1e5a73c468cd274e734adad25e36652b7de57edd Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 17 Feb 2021 17:36:35 -0500 Subject: [PATCH 099/731] silence warnings when using default OpenCL headers. Pick OpenCL v2.1 as default. --- lib/gpu/geryon/ocl_device.h | 4 ++++ lib/gpu/geryon/ocl_macros.h | 4 ++++ 2 files changed, 8 insertions(+) diff --git a/lib/gpu/geryon/ocl_device.h b/lib/gpu/geryon/ocl_device.h index b0a3e3d583..435ee24dd3 100644 --- a/lib/gpu/geryon/ocl_device.h +++ b/lib/gpu/geryon/ocl_device.h @@ -28,6 +28,10 @@ #include #include +#ifndef CL_TARGET_OPENCL_VERSION +#define CL_TARGET_OPENCL_VERSION 210 +#endif + #ifdef __APPLE__ #include #include diff --git a/lib/gpu/geryon/ocl_macros.h b/lib/gpu/geryon/ocl_macros.h index 5fb7665817..0e9ce78389 100644 --- a/lib/gpu/geryon/ocl_macros.h +++ b/lib/gpu/geryon/ocl_macros.h @@ -4,6 +4,10 @@ #include #include +#ifndef CL_TARGET_OPENCL_VERSION +#define CL_TARGET_OPENCL_VERSION 210 +#endif + #ifdef __APPLE__ #include #else From e575c5fa29f79bf5336bacc7cb0b86dd36b2a86d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 17 Feb 2021 18:28:37 -0500 Subject: [PATCH 100/731] -fopenmp implies -fopenmp-simd --- lib/gpu/Makefile.cuda_mps | 2 +- lib/gpu/Makefile.hip | 2 +- lib/gpu/Makefile.linux_opencl | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/lib/gpu/Makefile.cuda_mps b/lib/gpu/Makefile.cuda_mps index baffe99b47..21aac89151 100644 --- a/lib/gpu/Makefile.cuda_mps +++ b/lib/gpu/Makefile.cuda_mps @@ -51,7 +51,7 @@ BIN2C = $(CUDA_HOME)/bin/bin2c # host code compiler and settings -CUDR_CPP = mpicxx -fopenmp -fopenmp-simd -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK -DOMPI_SKIP_MPICXX=1 -fPIC +CUDR_CPP = mpicxx -fopenmp -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK -DOMPI_SKIP_MPICXX=1 -fPIC CUDR_OPTS = -O2 $(LMP_INC) CUDR = $(CUDR_CPP) $(CUDR_OPTS) $(CUDA_PROXY) $(CUDA_PRECISION) $(CUDA_INCLUDE) \ $(CUDPP_OPT) diff --git a/lib/gpu/Makefile.hip b/lib/gpu/Makefile.hip index c34823d471..dbdef433ec 100644 --- a/lib/gpu/Makefile.hip +++ b/lib/gpu/Makefile.hip @@ -17,7 +17,7 @@ LMP_INC = -DLAMMPS_SMALLBIG HIP_PRECISION = -D_SINGLE_DOUBLE HIP_OPTS = -O3 -HIP_HOST_OPTS = -Wno-deprecated-declarations -fopenmp -fopenmp-sim +HIP_HOST_OPTS = -Wno-deprecated-declarations -fopenmp HIP_HOST_INCLUDE = # use device sort diff --git a/lib/gpu/Makefile.linux_opencl b/lib/gpu/Makefile.linux_opencl index c20e26b1f3..43d012dc4a 100644 --- a/lib/gpu/Makefile.linux_opencl +++ b/lib/gpu/Makefile.linux_opencl @@ -15,7 +15,7 @@ OCL_INC = OCL_CPP = mpic++ -std=c++11 -O3 -DMPICH_IGNORE_CXX_SEEK $(LMP_INC) $(OCL_INC) OCL_LINK = -lOpenCL OCL_PREC = -D_SINGLE_DOUBLE -OCL_TUNE = -fopenmp -fopenmp-simd -DMPI_GERYON -DGERYON_NUMA_FISSION -DUCL_NO_EXIT +OCL_TUNE = -fopenmp -DMPI_GERYON -DGERYON_NUMA_FISSION -DUCL_NO_EXIT BIN_DIR = ./ OBJ_DIR = ./ From f367e66abafe2cd4bd7bc4d63e25118259612419 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 17 Feb 2021 18:47:35 -0500 Subject: [PATCH 101/731] documentation corrections, spelling fixes and updates --- doc/src/Speed_gpu.rst | 42 +++++++++++++-------- doc/src/package.rst | 20 +++++----- doc/utils/sphinx-config/false_positives.txt | 2 + lib/gpu/README | 4 +- 4 files changed, 42 insertions(+), 26 deletions(-) diff --git a/doc/src/Speed_gpu.rst b/doc/src/Speed_gpu.rst index 655f2e1958..709a3ad3bb 100644 --- a/doc/src/Speed_gpu.rst +++ b/doc/src/Speed_gpu.rst @@ -1,11 +1,14 @@ GPU package =========== -The GPU package was developed by Mike Brown while at SNL and ORNL -and his collaborators, particularly Trung Nguyen (now at Northwestern). -It provides GPU versions of many pair styles and for parts of the -:doc:`kspace_style pppm ` for long-range Coulombics. -It has the following general features: +The GPU package was developed by Mike Brown while at SNL and ORNL (now +at Intel Corp.) and his collaborators, particularly Trung Nguyen (now at +Northwestern). Support for AMD GPUs via HIP was added by Vsevolod Nikolskiy +and coworkers at HSE University. + +The GPU package provides GPU versions of many pair styles and for +parts of the :doc:`kspace_style pppm ` for long-range +Coulombics. It has the following general features: * It is designed to exploit common GPU hardware configurations where one or more GPUs are coupled to many cores of one or more multi-core CPUs, @@ -24,8 +27,9 @@ It has the following general features: force vectors. * LAMMPS-specific code is in the GPU package. It makes calls to a generic GPU library in the lib/gpu directory. This library provides - NVIDIA support as well as more general OpenCL support, so that the - same functionality is supported on a variety of hardware. + either Nvidia support, AMD support, or more general OpenCL support + (for Nvidia GPUs, AMD GPUs, Intel GPUs, and multi-core CPUs). + so that the same functionality is supported on a variety of hardware. **Required hardware/software:** @@ -89,10 +93,10 @@ 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 -fopenmp-simd). 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. +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 @@ -159,11 +163,11 @@ Likewise, you should experiment with the precision setting for the GPU library to see if single or mixed precision will give accurate results, since they will typically be faster. -MPI parallelism typically outperforms OpenMP parallelism, but in same cases -using fewer MPI tasks and multiple OpenMP threads with the GPU package -can give better performance. 3-body potentials can often perform better -with multiple OMP threads because the inter-process communication is -higher for these styles with the GPU package in order to allow +MPI parallelism typically outperforms OpenMP parallelism, but in some +cases using fewer MPI tasks and multiple OpenMP threads with the GPU +package can give better performance. 3-body potentials can often perform +better with multiple OMP threads because the inter-process communication +is higher for these styles with the GPU package in order to allow deterministic results. **Guidelines for best performance:** @@ -189,6 +193,12 @@ deterministic results. :doc:`angle `, :doc:`dihedral `, :doc:`improper `, and :doc:`long-range ` calculations will not be included in the "Pair" time. +* Since only part of the pppm kspace style is GPU accelerated, it + may be faster to only use GPU acceleration for Pair styles with + long-range electrostatics. See the "pair/only" keyword of the + package command for a shortcut to do that. The work between kspace + on the CPU and non-bonded interactions on the GPU can be balanced + through adjusting the coulomb cutoff without loss of accuracy. * When the *mode* setting for the package gpu command is force/neigh, the time for neighbor list calculations on the GPU will be added into the "Pair" time, not the "Neigh" time. An additional breakdown of the diff --git a/doc/src/package.rst b/doc/src/package.rst index a091759214..aea4ba657f 100644 --- a/doc/src/package.rst +++ b/doc/src/package.rst @@ -175,7 +175,7 @@ package. The *Ngpu* argument sets the number of GPUs per node. If *Ngpu* is 0 and no other keywords are specified, GPU or accelerator devices are -autoselected. In this process, all platforms are searched for +auto-selected. In this process, all platforms are searched for accelerator devices and GPUs are chosen if available. The device with the highest number of compute cores is selected. The number of devices is increased to be the number of matching accelerators with the same @@ -257,7 +257,8 @@ the other particles. The *gpuID* keyword is used to specify the first ID for the GPU or other accelerator that LAMMPS will use. For example, if the ID is 1 and *Ngpu* is 3, GPUs 1-3 will be used. Device IDs should be -determined from the output of nvc_get_devices or ocl_get_devices +determined from the output of nvc_get_devices, ocl_get_devices, +or hip_get_devices as provided in the lib/gpu directory. When using OpenCL with accelerators that have main memory NUMA, the accelerators can be split into smaller virtual accelerators for more efficient use @@ -306,13 +307,14 @@ PPPM_MAX_SPLINE. CONFIG_ID can be 0. SHUFFLE_AVAIL in {0,1} indicates that inline-PTX (NVIDIA) or OpenCL extensions (Intel) should be used for horizontal -vector operataions. FAST_MATH in {0,1} indicates that OpenCL fast math -optimizations are used during the build and HW-accelerated -transcendentals are used when available. THREADS_PER_* give the default -*tpa* values for ellipsoidal models, styles using charge, and any other -styles. The BLOCK_* parameters specify the block sizes for various -kernal calls and the MAX_*SHARED*_ parameters are used to determine the -amount of local shared memory to use for storing model parameters. +vector operations. FAST_MATH in {0,1} indicates that OpenCL fast math +optimizations are used during the build and hardware-accelerated +transcendental functions are used when available. THREADS_PER_* give the +default *tpa* values for ellipsoidal models, styles using charge, and +any other styles. The BLOCK_* parameters specify the block sizes for +various kernel calls and the MAX_*SHARED*_ parameters are used to +determine the amount of local shared memory to use for storing model +parameters. For OpenCL, the routines are compiled at runtime for the specified GPU or accelerator architecture. The *ocl_args* keyword can be used to diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 9937a98850..982e1fde2a 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -2297,6 +2297,7 @@ omegaz Omelyan omp OMP +oneAPI onelevel oneway onn @@ -2528,6 +2529,7 @@ ptm PTM ptol ptr +PTX pu purdue Purohit diff --git a/lib/gpu/README b/lib/gpu/README index 28655836f4..dfffe11b81 100644 --- a/lib/gpu/README +++ b/lib/gpu/README @@ -45,8 +45,10 @@ efficient use with MPI. After building the GPU library, for OpenCL: ./ocl_get_devices -and for CUDA +for CUDA: ./nvc_get_devices +and for ROCm HIP: + ./hip_get_devices ------------------------------------------------------------------------------ QUICK START From 45f6e9ec2ef4a9af5278a2537cf123ac330ba9d7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 17 Feb 2021 18:47:41 -0500 Subject: [PATCH 102/731] whitespace --- src/atom.cpp | 10 +++++----- src/reset_atom_ids.h | 2 +- 2 files changed, 6 insertions(+), 6 deletions(-) diff --git a/src/atom.cpp b/src/atom.cpp index e7b1df8240..75b1b07fbf 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -2153,7 +2153,7 @@ void Atom::setup_sort_bins() bininvy = nbiny / (bboxhi[1]-bboxlo[1]); bininvz = nbinz / (bboxhi[2]-bboxlo[2]); - #ifdef LMP_USER_INTEL +#ifdef LMP_USER_INTEL int intel_neigh = 0; if (neighbor->nrequest) { if (neighbor->requests[0]->intel) intel_neigh = 1; @@ -2198,9 +2198,9 @@ void Atom::setup_sort_bins() bboxhi[1] = bboxlo[1] + static_cast(nbiny) / bininvy; bboxhi[2] = bboxlo[2] + static_cast(nbinz) / bininvz; } - #endif +#endif - #ifdef LMP_GPU +#ifdef LMP_GPU if (userbinsize == 0.0) { int ifix = modify->find_fix("package_gpu"); if (ifix >= 0) { @@ -2212,7 +2212,7 @@ void Atom::setup_sort_bins() binsize = fix->binsize(subx, suby, subz, atom->nlocal, neighbor->cutneighmax); bininv = 1.0 / binsize; - + nbinx = static_cast (ceil(subx * bininv)); nbiny = static_cast (ceil(suby * bininv)); nbinz = static_cast (ceil(subz * bininv)); @@ -2227,7 +2227,7 @@ void Atom::setup_sort_bins() bininvz = bininv; } } - #endif +#endif if (1.0*nbinx*nbiny*nbinz > INT_MAX) error->one(FLERR,"Too many atom sorting bins"); diff --git a/src/reset_atom_ids.h b/src/reset_atom_ids.h index 7c5c53e2ba..02a7f77e8d 100644 --- a/src/reset_atom_ids.h +++ b/src/reset_atom_ids.h @@ -37,7 +37,7 @@ class ResetIDs : protected Pointers { int ilocal; }; - #if defined(LMP_QSORT) +#if defined(LMP_QSORT) // static variable across all ResetID objects, for qsort callback static AtomRvous *sortrvous; #endif From 45c782308c0937260049db940c121934fa0b2ffc Mon Sep 17 00:00:00 2001 From: Michael Brown Date: Thu, 18 Feb 2021 21:08:18 -0800 Subject: [PATCH 103/731] Fixing issue from recent GPU package update with OMP_NUM_THREADS env being overridden in GPU library. Fixing race condition with OpenMP for GPU styles using torque (missed in regression tests due to the first fix) Documenting GPU package option for setting the number of threads (consistent with USER-INTEL and USER-OMP). --- doc/src/package.rst | 85 +++++++++++++++------------------- lib/gpu/lal_answer.cpp | 8 ++-- lib/gpu/lal_base_ellipsoid.cpp | 2 +- lib/gpu/lal_device.cpp | 28 +++++------ lib/gpu/lal_device.h | 12 ++--- src/GPU/fix_gpu.cpp | 27 +++++++---- 6 files changed, 77 insertions(+), 85 deletions(-) diff --git a/doc/src/package.rst b/doc/src/package.rst index aea4ba657f..842fc8bc1c 100644 --- a/doc/src/package.rst +++ b/doc/src/package.rst @@ -32,10 +32,12 @@ Syntax size = bin size for neighbor list construction (distance units) *split* = fraction fraction = fraction of atoms assigned to GPU (default = 1.0) - *tpa* value = Nthreads - Nthreads = # of GPU vector lanes used per atom + *tpa* value = Nlanes + Nlanes = # of GPU vector lanes (CUDA threads) used per atom *blocksize* value = size size = thread block size for pair force computation + *omp* value = Nthreads + Nthreads = number of OpenMP threads to use on CPU (default = 0) *platform* value = id id = For OpenCL, platform ID for the GPU or accelerator *gpuID* values = id @@ -101,7 +103,7 @@ Syntax off = use device acceleration (e.g. GPU) for all available styles in the KOKKOS package (default) on = use device acceleration only for pair styles (and host acceleration for others) *omp* args = Nthreads keyword value ... - Nthread = # of OpenMP threads to associate with each MPI process + Nthreads = # of OpenMP threads to associate with each MPI process zero or more keyword/value pairs may be appended keywords = *neigh* *neigh* value = *yes* or *no* @@ -116,7 +118,7 @@ Examples package gpu 0 package gpu 1 split 0.75 package gpu 2 split -1.0 - package gpu 0 device_type intelgpu + package gpu 0 omp 2 device_type intelgpu package kokkos neigh half comm device package omp 0 neigh no package omp 4 @@ -266,10 +268,10 @@ with MPI. The *tpa* keyword sets the number of GPU vector lanes per atom used to perform force calculations. With a default value of 1, the number of -threads will be chosen based on the pair style, however, the value can +lanes will be chosen based on the pair style, however, the value can be set explicitly with this keyword to fine-tune performance. For large cutoffs or with a small number of particles per GPU, increasing -the value can improve performance. The number of threads per atom must +the value can improve performance. The number of lanes per atom must be a power of 2 and currently cannot be greater than the SIMD width for the GPU / accelerator. In the case it exceeds the SIMD width, it will automatically be decreased to meet the restriction. @@ -282,6 +284,14 @@ individual GPU cores, but reduces the total number of thread blocks, thus may lead to load imbalance. On modern hardware, the sensitivity to the blocksize is typically low. +The *Nthreads* value for the *omp* keyword sets the number of OpenMP +threads allocated for each MPI task. This setting controls OpenMP +parallelism only for routines run on the CPUs. For more details on +setting the number of OpenMP threads, see the discussion of the +*Nthreads* setting on this doc page for the "package omp" command. +The meaning of *Nthreads* is exactly the same for the GPU, USER-INTEL, +and GPU packages. + The *platform* keyword is only used with OpenCL to specify the ID for an OpenCL platform. See the output from ocl_get_devices in the lib/gpu directory. In LAMMPS only one platform can be active at a time and by @@ -336,44 +346,13 @@ built with co-processor support. Optional keyword/value pairs can also be specified. Each has a default value as listed below. -The *omp* keyword determines the number of OpenMP threads allocated -for each MPI task when any portion of the interactions computed by a -USER-INTEL pair style are run on the CPU. This can be the case even -if LAMMPS was built with co-processor support; see the *balance* -keyword discussion below. If you are running with less MPI tasks/node -than there are CPUs, it can be advantageous to use OpenMP threading on -the CPUs. - -.. note:: - - The *omp* keyword has nothing to do with co-processor threads on - the Xeon Phi; see the *tpc* and *tptask* keywords below for a - discussion of co-processor threads. - -The *Nthread* value for the *omp* keyword sets the number of OpenMP -threads allocated for each MPI task. Setting *Nthread* = 0 (the -default) instructs LAMMPS to use whatever value is the default for the -given OpenMP environment. This is usually determined via the -*OMP_NUM_THREADS* environment variable or the compiler runtime, which -is usually a value of 1. - -For more details, including examples of how to set the OMP_NUM_THREADS -environment variable, see the discussion of the *Nthreads* setting on -this doc page for the "package omp" command. Nthreads is a required -argument for the USER-OMP package. Its meaning is exactly the same -for the USER-INTEL package. - -.. note:: - - If you build LAMMPS with both the USER-INTEL and USER-OMP - packages, be aware that both packages allow setting of the *Nthreads* - value via their package commands, but there is only a single global - *Nthreads* value used by OpenMP. Thus if both package commands are - invoked, you should insure the two values are consistent. If they are - not, the last one invoked will take precedence, for both packages. - Also note that if the :doc:`-sf hybrid intel omp command-line switch ` is used, it invokes a "package intel" - command, followed by a "package omp" command, both with a setting of - *Nthreads* = 0. +The *Nthreads* value for the *omp* keyword sets the number of OpenMP +threads allocated for each MPI task. This setting controls OpenMP +parallelism only for routines run on the CPUs. For more details on +setting the number of OpenMP threads, see the discussion of the +*Nthreads* setting on this doc page for the "package omp" command. +The meaning of *Nthreads* is exactly the same for the GPU, USER-INTEL, +and GPU packages. The *mode* keyword determines the precision mode to use for computing pair style forces, either on the CPU or on the co-processor, @@ -579,7 +558,7 @@ result in better performance for certain configurations and system sizes. The *omp* style invokes settings associated with the use of the USER-OMP package. -The *Nthread* argument sets the number of OpenMP threads allocated for +The *Nthreads* argument sets the number of OpenMP threads allocated for each MPI task. For example, if your system has nodes with dual quad-core processors, it has a total of 8 cores per node. You could use two MPI tasks per node (e.g. using the -ppn option of the mpirun @@ -588,7 +567,7 @@ This would use all 8 cores on each node. Note that the product of MPI tasks \* threads/task should not exceed the physical number of cores (on a node), otherwise performance will suffer. -Setting *Nthread* = 0 instructs LAMMPS to use whatever value is the +Setting *Nthreads* = 0 instructs LAMMPS to use whatever value is the default for the given OpenMP environment. This is usually determined via the *OMP_NUM_THREADS* environment variable or the compiler runtime. Note that in most cases the default for OpenMP capable @@ -619,6 +598,18 @@ input. Not all features of LAMMPS support OpenMP threading via the USER-OMP package and the parallel efficiency can be very different, too. +.. note:: + + If you build LAMMPS with the GPU, USER-INTEL, and / or USER-OMP + packages, be aware these packages all allow setting of the *Nthreads* + value via their package commands, but there is only a single global + *Nthreads* value used by OpenMP. Thus if multiple package commands are + invoked, you should insure the values are consistent. If they are + not, the last one invoked will take precedence, for all packages. + Also note that if the :doc:`-sf hybrid intel omp command-line switch ` is used, it invokes a "package intel" command, followed by a + "package omp" command, both with a setting of *Nthreads* = 0. Likewise + for a hybrid suffix for gpu and omp. + Optional keyword/value pairs can also be specified. Each has a default value as listed below. @@ -665,7 +656,7 @@ Default For the GPU package, the default is Ngpu = 0 and the option defaults are neigh = yes, newton = off, binsize = 0.0, split = 1.0, gpuID = 0 -to Ngpu-1, tpa = 1, and platform=-1. These settings are made +to Ngpu-1, tpa = 1, omp = 0, and platform=-1. These settings are made automatically if the "-sf gpu" :doc:`command-line switch ` is used. If it is not used, you must invoke the package gpu command in your input script or via the "-pk gpu" :doc:`command-line switch `. diff --git a/lib/gpu/lal_answer.cpp b/lib/gpu/lal_answer.cpp index e2478a64e5..4a68466d05 100644 --- a/lib/gpu/lal_answer.cpp +++ b/lib/gpu/lal_answer.cpp @@ -331,11 +331,11 @@ void AnswerT::get_answers(double **f, double **tor) { } if (_rot) { vec3d *torp=reinterpret_cast(&(tor[0][0])); - forcep=reinterpret_cast(&(force[_inum*4])); + vec4d_t *torquep=reinterpret_cast(&(force[_inum*4])); for (int i=ifrom; i0) fprintf(screen,"Device Overhead: %.4f s.\n",times[6]/replica_size); fprintf(screen,"Average split: %.4f.\n",avg_split); - fprintf(screen,"Threads / atom: %d.\n",_threads_per_atom); + fprintf(screen,"Lanes / atom: %d.\n",_threads_per_atom); fprintf(screen,"Vector width: %d.\n", device->simd_size()); fprintf(screen,"Max Mem / Proc: %.2f MB.\n",max_mb); if (nbor->gpu_nbor()==2) diff --git a/lib/gpu/lal_device.cpp b/lib/gpu/lal_device.cpp index 5ba9185e6f..a65c3d8810 100644 --- a/lib/gpu/lal_device.cpp +++ b/lib/gpu/lal_device.cpp @@ -53,14 +53,10 @@ DeviceT::~Device() { template int DeviceT::init_device(MPI_Comm world, MPI_Comm replica, const int ngpu, const int first_gpu_id, const int gpu_mode, - const double p_split, const int nthreads, - const int t_per_atom, const double user_cell_size, - char *ocl_args, const int ocl_platform, - char *device_type_flags, const int block_pair) { - _nthreads=nthreads; - #if (LAL_USE_OMP == 1) - omp_set_num_threads(nthreads); - #endif + const double p_split, const int t_per_atom, + const double user_cell_size, char *ocl_args, + const int ocl_platform, char *device_type_flags, + const int block_pair) { _threads_per_atom=t_per_atom; _threads_per_charge=t_per_atom; _threads_per_three=t_per_atom; @@ -583,7 +579,7 @@ void DeviceT::init_message(FILE *screen, const char *name, fprintf(screen,"- Using acceleration for %s:\n",name); fprintf(screen,"- with %d proc(s) per device.\n",_procs_per_gpu); #if (LAL_USE_OMP == 1) - fprintf(screen,"- with %d thread(s) per proc.\n",_nthreads); + fprintf(screen,"- with %d thread(s) per proc.\n", omp_get_max_threads()); #endif #ifdef USE_OPENCL fprintf(screen,"- with OpenCL Parameters for: %s (%d)\n", @@ -803,7 +799,7 @@ void DeviceT::output_times(UCL_Timer &time_pair, Answer &ans, if (times[5]>0) fprintf(screen,"Device Overhead: %.4f s.\n",times[5]/_replica_size); fprintf(screen,"Average split: %.4f.\n",avg_split); - fprintf(screen,"Threads / atom: %d.\n",threads_per_atom); + fprintf(screen,"Lanes / atom: %d.\n",threads_per_atom); fprintf(screen,"Vector width: %d.\n", simd_size()); fprintf(screen,"Max Mem / Proc: %.2f MB.\n",max_mb); if (nbor.gpu_nbor()==2) @@ -1031,13 +1027,13 @@ Device global_device; using namespace LAMMPS_AL; int lmp_init_device(MPI_Comm world, MPI_Comm replica, const int ngpu, const int first_gpu_id, const int gpu_mode, - const double particle_split, const int nthreads, - const int t_per_atom, const double user_cell_size, - char *opencl_config, const int ocl_platform, - char *device_type_flags, const int block_pair) { + const double particle_split, const int t_per_atom, + const double user_cell_size, char *opencl_config, + const int ocl_platform, char *device_type_flags, + const int block_pair) { return global_device.init_device(world,replica,ngpu,first_gpu_id,gpu_mode, - particle_split,nthreads,t_per_atom, - user_cell_size,opencl_config,ocl_platform, + particle_split,t_per_atom,user_cell_size, + opencl_config,ocl_platform, device_type_flags,block_pair); } diff --git a/lib/gpu/lal_device.h b/lib/gpu/lal_device.h index bd5b81558c..1db6ae3127 100644 --- a/lib/gpu/lal_device.h +++ b/lib/gpu/lal_device.h @@ -49,10 +49,10 @@ class Device { * - -11 if config_string has the wrong number of parameters **/ int init_device(MPI_Comm world, MPI_Comm replica, const int ngpu, const int first_gpu_id, const int gpu_mode, - const double particle_split, const int nthreads, - const int t_per_atom, const double user_cell_size, - char *config_string, const int ocl_platform, - char *device_type_flags, const int block_pair); + const double particle_split, const int t_per_atom, + const double user_cell_size, char *config_string, + const int ocl_platform, char *device_type_flags, + const int block_pair); /// Initialize the device for Atom storage /** \param charge True if charges need to be stored @@ -201,8 +201,6 @@ class Device { /// Return the number of procs sharing a device (size of device communicator) inline int procs_per_gpu() const { return _procs_per_gpu; } - /// Return the number of threads per proc - inline int num_threads() const { return _nthreads; } /// My rank within all processes inline int world_me() const { return _world_me; } /// Total number of processes @@ -331,7 +329,7 @@ class Device { MPI_Comm _comm_world, _comm_replica, _comm_gpu; int _procs_per_gpu, _gpu_rank, _world_me, _world_size, _replica_me, _replica_size; - int _gpu_mode, _first_device, _last_device, _platform_id, _nthreads; + int _gpu_mode, _first_device, _last_device, _platform_id; double _particle_split; double _cpu_full; double _ptx_arch; diff --git a/src/GPU/fix_gpu.cpp b/src/GPU/fix_gpu.cpp index efbaa6e1f8..8297c338a5 100644 --- a/src/GPU/fix_gpu.cpp +++ b/src/GPU/fix_gpu.cpp @@ -32,16 +32,18 @@ #include "citeme.h" #include "error.h" +#if (LAL_USE_OMP == 1) +#include +#endif using namespace LAMMPS_NS; using namespace FixConst; enum{GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH}; -extern int lmp_init_device(MPI_Comm world, MPI_Comm replica, - const int ngpu, const int first_gpu_id, - const int gpu_mode, const double particle_split, - const int nthreads, const int t_per_atom, +extern int lmp_init_device(MPI_Comm world, MPI_Comm replica, const int ngpu, + const int first_gpu_id, const int gpu_mode, + const double particle_split, const int t_per_atom, const double cell_size, char *opencl_args, const int ocl_platform, char *device_type_flags, const int block_pair); @@ -123,7 +125,7 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) : _gpu_mode = GPU_NEIGH; _particle_split = 1.0; - int nthreads = 1; + int nthreads = 0; int newtonflag = 0; int threads_per_atom = -1; double binsize = 0.0; @@ -167,10 +169,10 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) : if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command"); threads_per_atom = utils::inumeric(FLERR,arg[iarg+1],false,lmp); iarg += 2; - } else if (strcmp(arg[iarg],"nthreads") == 0) { + } else if (strcmp(arg[iarg],"omp") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command"); nthreads = utils::inumeric(FLERR,arg[iarg+1],false,lmp); - if (nthreads < 1) error->all(FLERR,"Illegal fix GPU command"); + if (nthreads < 0) error->all(FLERR,"Illegal fix GPU command"); iarg += 2; } else if (strcmp(arg[iarg],"platform") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command"); @@ -200,6 +202,11 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) : #if (LAL_USE_OMP == 0) if (nthreads > 1) error->all(FLERR,"No OpenMP support compiled in"); + #else + if (nthreads > 0) { + omp_set_num_threads(nthreads); + comm->nthreads = nthreads; + } #endif // set newton pair flag @@ -227,9 +234,9 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) : if (binsize == 0.0) binsize = -1.0; _binsize = binsize; int gpu_flag = lmp_init_device(universe->uworld, world, ngpu, first_gpu_id, - _gpu_mode, _particle_split, nthreads, - threads_per_atom, binsize, opencl_args, - ocl_platform, device_type_flags, block_pair); + _gpu_mode, _particle_split, threads_per_atom, + binsize, opencl_args, ocl_platform, + device_type_flags, block_pair); GPU_EXTRA::check_flag(gpu_flag,error,world); } From ab9552b63a8d6a35d2c80bbf243b91971511cbbc Mon Sep 17 00:00:00 2001 From: Michael Brown Date: Fri, 19 Feb 2021 05:55:37 -0800 Subject: [PATCH 104/731] Adding some notes about KOKKOS thread settings to the package doc. --- doc/src/package.rst | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/doc/src/package.rst b/doc/src/package.rst index 842fc8bc1c..1613ff2fae 100644 --- a/doc/src/package.rst +++ b/doc/src/package.rst @@ -608,7 +608,13 @@ too. not, the last one invoked will take precedence, for all packages. Also note that if the :doc:`-sf hybrid intel omp command-line switch ` is used, it invokes a "package intel" command, followed by a "package omp" command, both with a setting of *Nthreads* = 0. Likewise - for a hybrid suffix for gpu and omp. + for a hybrid suffix for gpu and omp. Note that KOKKOS also supports + setting the number of OpenMP threads from the command line using the + "-k on" :doc:`command-line switch `. The default for + KOKKOS is 1 thread per MPI task, so any other number of threads should + be explicitly set using the "-k on" command-line switch (and this + setting should be consistent with settings from any other packages + used). Optional keyword/value pairs can also be specified. Each has a default value as listed below. From a40db8ddf1a468415c372a04e16fc92d87534a0a Mon Sep 17 00:00:00 2001 From: Michael Brown Date: Fri, 19 Feb 2021 05:59:25 -0800 Subject: [PATCH 105/731] Fix for hybrid pair style with certain combinations of USER-INTEL styles. Specifically, fixes issue where memory was not zeroed correctly with a hybrid pair style including an intel variant and a non-intel variant combined with intel variant(s) of non-pair styles. --- src/USER-INTEL/fix_intel.cpp | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/src/USER-INTEL/fix_intel.cpp b/src/USER-INTEL/fix_intel.cpp index 31bd63160f..6c7e108ca6 100644 --- a/src/USER-INTEL/fix_intel.cpp +++ b/src/USER-INTEL/fix_intel.cpp @@ -318,8 +318,7 @@ void FixIntel::init() _zero_master = 0; if (_pair_hybrid_flag && _hybrid_nonpair) - if (_pair_hybrid_flag > 1 || force->newton_pair == 0) - _pair_hybrid_zero = 1; + _pair_hybrid_zero = 1; _hybrid_nonpair = 0; _pair_intel_count = 0; From fd67f83bb7595db7ecff20fc9fc1fef4fe69c364 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 19 Feb 2021 10:27:31 -0500 Subject: [PATCH 106/731] replace atoi() with utils::inumeric() --- src/fix_addforce.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/fix_addforce.cpp b/src/fix_addforce.cpp index a06544e268..07031a40a4 100644 --- a/src/fix_addforce.cpp +++ b/src/fix_addforce.cpp @@ -83,7 +83,7 @@ FixAddForce::FixAddForce(LAMMPS *lmp, int narg, char **arg) : while (iarg < narg) { if (strcmp(arg[iarg],"every") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix addforce command"); - nevery = atoi(arg[iarg+1]); + nevery = utils::inumeric(FLERR,arg[iarg+1],false,lmp); if (nevery <= 0) error->all(FLERR,"Illegal fix addforce command"); iarg += 2; } else if (strcmp(arg[iarg],"region") == 0) { From d36df19a2d798837a8a630d72b4dda9727e88eb7 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Fri, 19 Feb 2021 13:22:35 -0500 Subject: [PATCH 107/731] Use mallinfo2 with glibc >= 2.33 --- src/info.cpp | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/src/info.cpp b/src/info.cpp index bf6f14a48a..f1dc96645b 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -1449,8 +1449,13 @@ void Info::get_memory_info(double *meminfo) meminfo[2] = (double)pmc.PeakWorkingSetSize/1048576.0; #else #if defined(__linux__) +#if defined(__GLIBC__) && __GLIBC_PREREQ(2, 33) + struct mallinfo2 mi; + mi = mallinfo2(); +#else struct mallinfo mi; mi = mallinfo(); +#endif meminfo[1] = (double)mi.uordblks/1048576.0+(double)mi.hblkhd/1048576.0; #endif struct rusage ru; From 99ff0bb4d25f17a6a18c038b8489e485272e71d8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 19 Feb 2021 16:57:49 -0500 Subject: [PATCH 108/731] fix cut-n-paste bug --- src/citeme.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/citeme.cpp b/src/citeme.cpp index fdd1ee867d..41ac87f5bb 100644 --- a/src/citeme.cpp +++ b/src/citeme.cpp @@ -118,7 +118,7 @@ void CiteMe::flush() if (!citefile.empty()) logbuffer += fmt::format(cite_file,"file",citefile); if (screen_flag == VERBOSE) - scrbuffer += fmt::format(cite_file,"screen","output"); + logbuffer += fmt::format(cite_file,"screen","output"); logbuffer += cite_separator; if (logfile) fputs(logbuffer.c_str(),logfile); logbuffer.clear(); From 0a355c019451c641d2b22c9aa47cba63aa22d40f Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 19 Feb 2021 15:20:09 -0700 Subject: [PATCH 109/731] Fix bug in dump image ssao depth shading --- src/image.cpp | 218 +++++++++++++++++++++++++++++--------------------- src/image.h | 4 + 2 files changed, 131 insertions(+), 91 deletions(-) diff --git a/src/image.cpp b/src/image.cpp index 4b181ee8b0..0acef0bceb 100644 --- a/src/image.cpp +++ b/src/image.cpp @@ -113,6 +113,11 @@ Image::Image(LAMMPS *lmp, int nmap_caller) : Pointers(lmp) backLightColor[2] = 0.9; random = nullptr; + + // MPI_Gatherv vectors + + recvcounts = nullptr; + displs = nullptr; } /* ---------------------------------------------------------------------- */ @@ -134,6 +139,9 @@ Image::~Image() memory->destroy(rgbcopy); if (random) delete random; + + memory->destroy(recvcounts); + memory->destroy(displs); } /* ---------------------------------------------------------------------- @@ -334,16 +342,37 @@ void Image::merge() // extra SSAO enhancement // bcast full image to all procs // each works on subset of pixels - // gather result back to proc 0 + // MPI_Gather() result back to proc 0 + // use Gatherv() if subset of pixels is not the same size on every proc if (ssao) { MPI_Bcast(imageBuffer,npixels*3,MPI_BYTE,0,world); MPI_Bcast(surfaceBuffer,npixels*2,MPI_DOUBLE,0,world); MPI_Bcast(depthBuffer,npixels,MPI_DOUBLE,0,world); compute_SSAO(); - int pixelPart = height/nprocs * width*3; - MPI_Gather(imageBuffer+me*pixelPart,pixelPart,MPI_BYTE, - rgbcopy,pixelPart,MPI_BYTE,0,world); + + int pixelstart = 3 * static_cast (1.0*me/nprocs * npixels); + int pixelstop = 3 * static_cast (1.0*(me+1)/nprocs * npixels); + int mypixels = pixelstop - pixelstart; + + if (npixels % nprocs == 0) { + MPI_Gather(imageBuffer+pixelstart,mypixels,MPI_BYTE, + rgbcopy,mypixels,MPI_BYTE,0,world); + + } else { + if (recvcounts == nullptr) { + memory->create(recvcounts,nprocs,"image:recvcounts"); + memory->create(displs,nprocs,"image:displs"); + MPI_Allgather(&mypixels,1,MPI_INT,recvcounts,1,MPI_INT,world); + displs[0] = 0; + for (int i = 1; i < nprocs; i++) + displs[i] = displs[i-1] + recvcounts[i-1]; + } + + MPI_Gatherv(imageBuffer+pixelstart,mypixels,MPI_BYTE, + rgbcopy,recvcounts,displs,MPI_BYTE,0,world); + } + writeBuffer = rgbcopy; } else { writeBuffer = imageBuffer; @@ -880,110 +909,117 @@ void Image::compute_SSAO() -tanPerPixel / zoom; int pixelRadius = (int) trunc (SSAORadius / pixelWidth + 0.5); - int x,y,s; - int hPart = height / nprocs; - int index = me * hPart * width; - for (y = me * hPart; y < (me + 1) * hPart; y ++) { - for (x = 0; x < width; x ++, index ++) { - double cdepth = depthBuffer[index]; - if (cdepth < 0) { continue; } + // each proc is assigned a subset of contiguous pixels from the full image + // pixels are contiguous in x (columns within a row), then by row + // index = pixels from 0 to npixel-1 + // x = column # from 0 to width-1 + // y = row # from 0 to height-1 - double sx = surfaceBuffer[index * 2 + 0]; - double sy = surfaceBuffer[index * 2 + 1]; - double sin_t = -sqrt(sx*sx + sy*sy); + int pixelstart = static_cast (1.0*me/nprocs * npixels); + int pixelstop = static_cast (1.0*(me+1)/nprocs * npixels); - double mytheta = random->uniform() * SSAOJitter; - double ao = 0.0; + for (int index = pixelstart; index < pixelstop; index++) { + int x = index % width; + int y = index / width; - for (s = 0; s < SSAOSamples; s ++) { - double hx = cos(mytheta); - double hy = sin(mytheta); - mytheta += delTheta; + double cdepth = depthBuffer[index]; + if (cdepth < 0) { continue; } - // multiply by z cross surface tangent - // so that dot (aka cos) works here + double sx = surfaceBuffer[index * 2 + 0]; + double sy = surfaceBuffer[index * 2 + 1]; + double sin_t = -sqrt(sx*sx + sy*sy); - double scaled_sin_t = sin_t * (hx*sy + hy*sx); + double mytheta = random->uniform() * SSAOJitter; + double ao = 0.0; - // Bresenham's line algorithm to march over depthBuffer + for (int s = 0; s < SSAOSamples; s ++) { + double hx = cos(mytheta); + double hy = sin(mytheta); + mytheta += delTheta; - int dx = static_cast (hx * pixelRadius); - int dy = static_cast (hy * pixelRadius); - int ex = x + dx; - if (ex < 0) { ex = 0; } if (ex >= width) { ex = width - 1; } - int ey = y + dy; - if (ey < 0) { ey = 0; } if (ey >= height) { ey = height - 1; } - double delta; - int small, large; - double lenIncr; - if (fabs(hx) > fabs(hy)) { - small = (hx > 0) ? 1 : -1; - large = (hy > 0) ? width : -width; - delta = fabs(hy / hx); - } else { - small = (hy > 0) ? width : -width; - large = (hx > 0) ? 1 : -1; - delta = fabs(hx / hy); + // multiply by z cross surface tangent + // so that dot (aka cos) works here + + double scaled_sin_t = sin_t * (hx*sy + hy*sx); + + // Bresenham's line algorithm to march over depthBuffer + + int dx = static_cast (hx * pixelRadius); + int dy = static_cast (hy * pixelRadius); + int ex = x + dx; + if (ex < 0) { ex = 0; } if (ex >= width) { ex = width - 1; } + int ey = y + dy; + if (ey < 0) { ey = 0; } if (ey >= height) { ey = height - 1; } + double delta; + int small, large; + double lenIncr; + if (fabs(hx) > fabs(hy)) { + small = (hx > 0) ? 1 : -1; + large = (hy > 0) ? width : -width; + delta = fabs(hy / hx); + } else { + small = (hy > 0) ? width : -width; + large = (hx > 0) ? 1 : -1; + delta = fabs(hx / hy); + } + lenIncr = sqrt (1 + delta * delta) * pixelWidth; + + // initialize with one step + // because the center point doesn't need testing + + int end = ex + ey * width; + int ind = index + small; + double len = lenIncr; + double err = delta; + if (err >= 1.0) { + ind += large; + err -= 1.0; + } + + double minPeak = -1; + double peakLen = 0.0; + int stepsTaken = 1; + while ((small > 0 && ind <= end) || (small < 0 && ind >= end)) { + if (ind < 0 || ind >= (width*height)) { + break; } - lenIncr = sqrt (1 + delta * delta) * pixelWidth; - // initialize with one step - // because the center point doesn't need testing + // cdepth - depthBuffer B/C we want it in the negative z direction - int end = ex + ey * width; - int ind = index + small; - double len = lenIncr; - double err = delta; + if (minPeak < 0 || (depthBuffer[ind] >= 0 && + depthBuffer[ind] < minPeak)) { + minPeak = depthBuffer[ind]; + peakLen = len; + } + ind += small; + len += lenIncr; + err += delta; if (err >= 1.0) { ind += large; err -= 1.0; } - - double minPeak = -1; - double peakLen = 0.0; - int stepsTaken = 1; - while ((small > 0 && ind <= end) || (small < 0 && ind >= end)) { - if (ind < 0 || ind >= (width*height)) { - break; - } - - // cdepth - depthBuffer B/C we want it in the negative z direction - - if (minPeak < 0 || (depthBuffer[ind] >= 0 && - depthBuffer[ind] < minPeak)) { - minPeak = depthBuffer[ind]; - peakLen = len; - } - ind += small; - len += lenIncr; - err += delta; - if (err >= 1.0) { - ind += large; - err -= 1.0; - } - stepsTaken ++; - } - - if (peakLen > 0) { - double h = atan ((cdepth - minPeak) / peakLen); - ao += saturate(sin (h) - scaled_sin_t); - } else { - ao += saturate(-scaled_sin_t); - } + stepsTaken ++; } - ao /= (double)SSAOSamples; - double c[3]; - c[0] = (double) (*(unsigned char *) &imageBuffer[index * 3 + 0]); - c[1] = (double) (*(unsigned char *) &imageBuffer[index * 3 + 1]); - c[2] = (double) (*(unsigned char *) &imageBuffer[index * 3 + 2]); - c[0] *= (1.0 - ao); - c[1] *= (1.0 - ao); - c[2] *= (1.0 - ao); - imageBuffer[index * 3 + 0] = (int) c[0]; - imageBuffer[index * 3 + 1] = (int) c[1]; - imageBuffer[index * 3 + 2] = (int) c[2]; + if (peakLen > 0) { + double h = atan ((cdepth - minPeak) / peakLen); + ao += saturate(sin (h) - scaled_sin_t); + } else { + ao += saturate(-scaled_sin_t); + } } + ao /= (double)SSAOSamples; + + double c[3]; + c[0] = (double) (*(unsigned char *) &imageBuffer[index * 3 + 0]); + c[1] = (double) (*(unsigned char *) &imageBuffer[index * 3 + 1]); + c[2] = (double) (*(unsigned char *) &imageBuffer[index * 3 + 2]); + c[0] *= (1.0 - ao); + c[1] *= (1.0 - ao); + c[2] *= (1.0 - ao); + imageBuffer[index * 3 + 0] = (int) c[0]; + imageBuffer[index * 3 + 1] = (int) c[1]; + imageBuffer[index * 3 + 2] = (int) c[2]; } } diff --git a/src/image.h b/src/image.h index 7df81425d9..1de455d4bd 100644 --- a/src/image.h +++ b/src/image.h @@ -73,6 +73,10 @@ class Image : protected Pointers { double *depthcopy,*surfacecopy; unsigned char *imageBuffer,*rgbcopy,*writeBuffer; + // MPI_Gatherv + + int *recvcounts,*displs; + // constant view params double FOV; From a98177c366ca53b548556e784e2931288e3469bc Mon Sep 17 00:00:00 2001 From: jrgissing Date: Sat, 20 Feb 2021 15:07:50 -0500 Subject: [PATCH 110/731] ring_check refactor --- src/USER-REACTION/fix_bond_react.cpp | 32 +++++++++++----------------- src/USER-REACTION/fix_bond_react.h | 2 +- 2 files changed, 14 insertions(+), 20 deletions(-) diff --git a/src/USER-REACTION/fix_bond_react.cpp b/src/USER-REACTION/fix_bond_react.cpp index 1ec29efacd..40cf2748e2 100644 --- a/src/USER-REACTION/fix_bond_react.cpp +++ b/src/USER-REACTION/fix_bond_react.cpp @@ -1627,8 +1627,8 @@ void FixBondReact::check_a_neighbor() glove_counter++; if (glove_counter == onemol->natoms) { - status = ACCEPT; - ring_check(); + if (ring_check()) status = ACCEPT; + else status = GUESSFAIL; return; } // status should still == PROCEED @@ -1679,8 +1679,8 @@ void FixBondReact::check_a_neighbor() glove_counter++; if (glove_counter == onemol->natoms) { - status = ACCEPT; - ring_check(); + if (ring_check()) status = ACCEPT; + else status = GUESSFAIL; return; // will never complete here when there are edge atoms // ...actually that could be wrong if people get creative...shouldn't affect anything @@ -1791,8 +1791,8 @@ void FixBondReact::inner_crosscheck_loop() } glove_counter++; if (glove_counter == onemol->natoms) { - status = ACCEPT; - ring_check(); + if (ring_check()) status = ACCEPT; + else status = GUESSFAIL; return; } status = CONTINUE; @@ -1803,21 +1803,17 @@ void FixBondReact::inner_crosscheck_loop() Necessary for certain ringed structures ------------------------------------------------------------------------- */ -void FixBondReact::ring_check() +int FixBondReact::ring_check() { // ring_check can be made more efficient by re-introducing 'frozen' atoms // 'frozen' atoms have been assigned and also are no longer pioneers // double check the number of neighbors match for all non-edge atoms // otherwise, atoms at 'end' of symmetric ring can behave like edge atoms - for (int i = 0; i < onemol->natoms; i++) { - if (edge[i][rxnID] == 0) { - if (onemol_nxspecial[i][0] != nxspecial[atom->map(glove[i][1])][0]) { - status = GUESSFAIL; - return; - } - } - } + for (int i = 0; i < onemol->natoms; i++) + if (edge[i][rxnID] == 0 && + onemol_nxspecial[i][0] != nxspecial[atom->map(glove[i][1])][0]) + return 0; for (int i = 0; i < onemol->natoms; i++) { for (int j = 0; j < onemol_nxspecial[i][0]; j++) { @@ -1829,12 +1825,10 @@ void FixBondReact::ring_check() break; } } - if (ring_fail == 1) { - status = GUESSFAIL; - return; - } + if (ring_fail == 1) return 0; } } + return 1; } /* ---------------------------------------------------------------------- diff --git a/src/USER-REACTION/fix_bond_react.h b/src/USER-REACTION/fix_bond_react.h index 87a5945d45..153bdd7a6d 100644 --- a/src/USER-REACTION/fix_bond_react.h +++ b/src/USER-REACTION/fix_bond_react.h @@ -171,7 +171,7 @@ class FixBondReact : public Fix { void check_a_neighbor(); void crosscheck_the_neighbor(); void inner_crosscheck_loop(); - void ring_check(); + int ring_check(); int check_constraints(); void get_IDcoords(int, int, double *); double get_temperature(tagint **, int, int); From 80ae5ba7acbd946df15732456ad6682ad2db4321 Mon Sep 17 00:00:00 2001 From: jrgissing Date: Sat, 20 Feb 2021 15:14:42 -0500 Subject: [PATCH 111/731] refactor constraints check --- src/USER-REACTION/fix_bond_react.cpp | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/src/USER-REACTION/fix_bond_react.cpp b/src/USER-REACTION/fix_bond_react.cpp index 40cf2748e2..0f98e74a5e 100644 --- a/src/USER-REACTION/fix_bond_react.cpp +++ b/src/USER-REACTION/fix_bond_react.cpp @@ -1385,9 +1385,9 @@ void FixBondReact::superimpose_algorithm() } } - if (status == ACCEPT && check_constraints()) { // reaction site found successfully! - glove_ghostcheck(); - } + // reaction site found successfully! + if (status == ACCEPT) glove_ghostcheck(); + hang_catch++; // let's go ahead and catch the simplest of hangs //if (hang_catch > onemol->natoms*4) @@ -1627,7 +1627,7 @@ void FixBondReact::check_a_neighbor() glove_counter++; if (glove_counter == onemol->natoms) { - if (ring_check()) status = ACCEPT; + if (ring_check() && check_constraints()) status = ACCEPT; else status = GUESSFAIL; return; } @@ -1679,7 +1679,7 @@ void FixBondReact::check_a_neighbor() glove_counter++; if (glove_counter == onemol->natoms) { - if (ring_check()) status = ACCEPT; + if (ring_check() && check_constraints()) status = ACCEPT; else status = GUESSFAIL; return; // will never complete here when there are edge atoms @@ -1791,7 +1791,7 @@ void FixBondReact::inner_crosscheck_loop() } glove_counter++; if (glove_counter == onemol->natoms) { - if (ring_check()) status = ACCEPT; + if (ring_check() && check_constraints()) status = ACCEPT; else status = GUESSFAIL; return; } From 7d9187cff8364fbf5872946996b1a62c67d6053b Mon Sep 17 00:00:00 2001 From: jrgissing Date: Sat, 20 Feb 2021 16:24:24 -0500 Subject: [PATCH 112/731] eval reaction prob after constraints check --- src/USER-REACTION/fix_bond_react.cpp | 94 +++++++++------------------- src/USER-REACTION/fix_bond_react.h | 2 +- 2 files changed, 32 insertions(+), 64 deletions(-) diff --git a/src/USER-REACTION/fix_bond_react.cpp b/src/USER-REACTION/fix_bond_react.cpp index 0f98e74a5e..173a92b7fb 100644 --- a/src/USER-REACTION/fix_bond_react.cpp +++ b/src/USER-REACTION/fix_bond_react.cpp @@ -537,7 +537,6 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : nmax = 0; partner = finalpartner = nullptr; distsq = nullptr; - probability = nullptr; maxattempt = 0; attempt = nullptr; nattempt = nullptr; @@ -585,7 +584,6 @@ FixBondReact::~FixBondReact() memory->destroy(finalpartner); memory->destroy(nattempt); memory->destroy(distsq); - memory->destroy(probability); memory->destroy(attempt); memory->destroy(edge); memory->destroy(equivalences); @@ -877,6 +875,10 @@ void FixBondReact::post_integrate() return; } + // update reaction probability + if (var_flag[PROB][rxnID]) + fraction[rxnID] = input->variable->compute_equal(var_id[PROB][rxnID]); + // acquire updated ghost atom positions // necessary b/c are calling this after integrate, but before Verlet comm @@ -890,16 +892,14 @@ void FixBondReact::post_integrate() memory->destroy(finalpartner); memory->destroy(distsq); memory->destroy(nattempt); - memory->destroy(probability); nmax = atom->nmax; memory->create(partner,nmax,"bond/react:partner"); memory->create(finalpartner,nmax,"bond/react:finalpartner"); memory->create(distsq,nmax,2,"bond/react:distsq"); memory->create(nattempt,nreacts,"bond/react:nattempt"); - memory->create(probability,nmax,"bond/react:probability"); } - // reset create counts + // reset 'attempt' counts for (int i = 0; i < nreacts; i++) { nattempt[i] = 0; } @@ -962,25 +962,14 @@ void FixBondReact::post_integrate() comm->reverse_comm_fix(this); } - // update reaction probability - if (var_flag[PROB][rxnID]) - fraction[rxnID] = input->variable->compute_equal(var_id[PROB][rxnID]); - // each atom now knows its winning partner - // for prob check, generate random value for each atom with a bond partner - // forward comm of partner and random value, so ghosts have it - - if (fraction[rxnID] < 1.0) { - for (int i = 0; i < nlocal; i++) - if (partner[i]) probability[i] = random[rxnID]->uniform(); - } + // forward comm of partner, so ghosts have it commflag = 2; comm->forward_comm_fix(this,2); // consider for reaction: // only if both atoms list each other as winning bond partner - // and probability constraint is satisfied // if other atom is owned by another proc, it should do same thing int temp_nattempt = 0; @@ -994,16 +983,6 @@ void FixBondReact::post_integrate() continue; } - // apply probability constraint using RN for atom with smallest ID - - if (fraction[rxnID] < 1.0) { - if (tag[i] < tag[j]) { - if (probability[i] >= fraction[rxnID]) continue; - } else { - if (probability[j] >= fraction[rxnID]) continue; - } - } - // store final bond partners and count the rxn possibility once finalpartner[i] = tag[j]; @@ -1345,10 +1324,14 @@ void FixBondReact::superimpose_algorithm() (nxspecial[local_atom1][0] == 0 || xspecial[local_atom1][0] == atom->tag[local_atom2]) && check_constraints()) { - status = ACCEPT; - glove_ghostcheck(); - } else - status = REJECT; + if (fraction[rxnID] < 1.0 && + random[rxnID]->uniform() >= fraction[rxnID]) { + status = REJECT; + } else { + status = ACCEPT; + glove_ghostcheck(); + } + } else status = REJECT; } avail_guesses = 0; @@ -1386,7 +1369,10 @@ void FixBondReact::superimpose_algorithm() } // reaction site found successfully! - if (status == ACCEPT) glove_ghostcheck(); + if (status == ACCEPT) + if (fraction[rxnID] < 1.0 && + random[rxnID]->uniform() >= fraction[rxnID]) status = REJECT; + else glove_ghostcheck(); hang_catch++; // let's go ahead and catch the simplest of hangs @@ -3946,20 +3932,10 @@ int FixBondReact::pack_forward_comm(int n, int *list, double *buf, m = 0; - if (commflag == 1) { - for (i = 0; i < n; i++) { - j = list[i]; - printf("hello you shouldn't be here\n"); - //buf[m++] = ubuf(bondcount[j]).d; - } - return m; - } - if (commflag == 2) { for (i = 0; i < n; i++) { j = list[i]; buf[m++] = ubuf(partner[j]).d; - buf[m++] = probability[j]; } return m; } @@ -3985,15 +3961,9 @@ void FixBondReact::unpack_forward_comm(int n, int first, double *buf) m = 0; last = first + n; - if (commflag == 1) { + if (commflag == 2) { for (i = first; i < last; i++) - printf("hello you shouldn't be here\n"); - // bondcount[i] = (int) ubuf(buf[m++]).i; - } else if (commflag == 2) { - for (i = first; i < last; i++) { partner[i] = (tagint) ubuf(buf[m++]).i; - probability[i] = buf[m++]; - } } else { m = 0; last = first + n; @@ -4034,20 +4004,18 @@ void FixBondReact::unpack_reverse_comm(int n, int *list, double *buf) m = 0; - if (commflag != 1) { - for (i = 0; i < n; i++) { - j = list[i]; - if (closeneigh[rxnID] != 0) { - if (buf[m+1] < distsq[j][1]) { - partner[j] = (tagint) ubuf(buf[m++]).i; - distsq[j][1] = buf[m++]; - } else m += 2; - } else { - if (buf[m+1] > distsq[j][0]) { - partner[j] = (tagint) ubuf(buf[m++]).i; - distsq[j][0] = buf[m++]; - } else m += 2; - } + for (i = 0; i < n; i++) { + j = list[i]; + if (closeneigh[rxnID] != 0) { + if (buf[m+1] < distsq[j][1]) { + partner[j] = (tagint) ubuf(buf[m++]).i; + distsq[j][1] = buf[m++]; + } else m += 2; + } else { + if (buf[m+1] > distsq[j][0]) { + partner[j] = (tagint) ubuf(buf[m++]).i; + distsq[j][0] = buf[m++]; + } else m += 2; } } } diff --git a/src/USER-REACTION/fix_bond_react.h b/src/USER-REACTION/fix_bond_react.h index 153bdd7a6d..67788df217 100644 --- a/src/USER-REACTION/fix_bond_react.h +++ b/src/USER-REACTION/fix_bond_react.h @@ -86,7 +86,7 @@ class FixBondReact : public Fix { int nmax; // max num local atoms int max_natoms; // max natoms in a molecule template tagint *partner,*finalpartner; - double **distsq,*probability; + double **distsq; int *nattempt; int maxattempt; int allnattempt; From 196b6b92730cd2a9949f158a8981258e52003eb4 Mon Sep 17 00:00:00 2001 From: jrgissing Date: Sat, 20 Feb 2021 20:22:53 -0500 Subject: [PATCH 113/731] variable probability fix --- src/USER-REACTION/fix_bond_react.cpp | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/src/USER-REACTION/fix_bond_react.cpp b/src/USER-REACTION/fix_bond_react.cpp index 173a92b7fb..93c9fe525b 100644 --- a/src/USER-REACTION/fix_bond_react.cpp +++ b/src/USER-REACTION/fix_bond_react.cpp @@ -868,6 +868,9 @@ void FixBondReact::post_integrate() ghostly_rxn_count[i] = 0; nlocalskips[i] = 0; nghostlyskips[i] = 0; + // update reaction probability + if (var_flag[PROB][i]) + fraction[i] = input->variable->compute_equal(var_id[PROB][i]); } if (nevery_check) { @@ -875,10 +878,6 @@ void FixBondReact::post_integrate() return; } - // update reaction probability - if (var_flag[PROB][rxnID]) - fraction[rxnID] = input->variable->compute_equal(var_id[PROB][rxnID]); - // acquire updated ghost atom positions // necessary b/c are calling this after integrate, but before Verlet comm From d9941b1648157d32bf812f9cb537cf8b5e093b25 Mon Sep 17 00:00:00 2001 From: jrgissing Date: Sat, 20 Feb 2021 20:29:39 -0500 Subject: [PATCH 114/731] Update in.tiny_nylon.stabilized_variable_probability --- .../tiny_nylon/in.tiny_nylon.stabilized_variable_probability | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/USER/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability b/examples/USER/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability index 2c101ac77c..e81fedc34a 100644 --- a/examples/USER/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability +++ b/examples/USER/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability @@ -22,7 +22,7 @@ improper_style class2 read_data tiny_nylon.data variable runsteps equal 1000 -variable prob1 equal step/v_runsteps*2 +variable prob1 equal step/v_runsteps*2+0.1 variable prob2 equal (step/v_runsteps)>0.5 velocity all create 300.0 4928459 dist gaussian From d5917652d49cd248c3aa9edab463ea2240045ec3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 20 Feb 2021 23:50:55 -0500 Subject: [PATCH 115/731] remove output that is no longer necessary. settings are adapted automatically --- cmake/CMakeLists.txt | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index aefa9cd597..f67699c54d 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -777,9 +777,7 @@ if(PKG_GPU) message(STATUS "<<< GPU package settings >>> -- GPU API: ${GPU_API}") if(GPU_API STREQUAL "CUDA") - message(STATUS "GPU architecture: ${GPU_ARCH}") - elseif(GPU_API STREQUAL "OPENCL") - message(STATUS "OpenCL tuning: ${OCL_TUNE}") + message(STATUS "GPU default architecture: ${GPU_ARCH}") elseif(GPU_API STREQUAL "HIP") message(STATUS "HIP platform: ${HIP_PLATFORM}") message(STATUS "HIP architecture: ${HIP_ARCH}") From d025b281cf17b593bee604af787b1e5481f8e96e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 21 Feb 2021 01:28:44 -0500 Subject: [PATCH 116/731] Build and link a static OpenCL loader library for all platforms --- cmake/Modules/OpenCLLoader.cmake | 54 ++++++++++++++++++++++++++++++++ cmake/Modules/Packages/GPU.cmake | 18 +++-------- 2 files changed, 59 insertions(+), 13 deletions(-) create mode 100644 cmake/Modules/OpenCLLoader.cmake diff --git a/cmake/Modules/OpenCLLoader.cmake b/cmake/Modules/OpenCLLoader.cmake new file mode 100644 index 0000000000..0460f686ef --- /dev/null +++ b/cmake/Modules/OpenCLLoader.cmake @@ -0,0 +1,54 @@ +message(STATUS "Downloading and building OpenCL loader library") + +if(CMAKE_BUILD_TYPE STREQUAL Debug) + set(OPENCL_LOADER_LIB_POSTFIX d) +else() + set(OPENCL_LOADER_LIB_POSTFIX) +endif() + +include(ExternalProject) +set(OPENCL_LOADER_URL "https://download.lammps.org/thirdparty/opencl-loader-2020.12.18.tar.gz" CACHE STRING "URL for OpenCL loader tarball") +mark_as_advanced(OPENCL_LOADER_URL) +ExternalProject_Add(opencl_loader + URL ${OPENCL_LOADER_URL} + URL_MD5 f1e6a084d4950382588207133965ec89 + SOURCE_DIR "${CMAKE_BINARY_DIR}/opencl_loader-src" + BINARY_DIR "${CMAKE_BINARY_DIR}/opencl_loader-build" + CMAKE_ARGS ${CMAKE_REQUEST_PIC} ${CMAKE_EXTRA_OPENCL_LOADER_OPTS} + -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER} + -DCMAKE_INSTALL_PREFIX= + -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} + -DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM} + -DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE} + BUILD_BYPRODUCTS /lib/${CMAKE_FIND_LIBRARY_PREFIXES}OpenCL${OPENCL_LOADER_LIB_POSTFIX}.a + LOG_DOWNLOAD ON + LOG_CONFIGURE ON + LOG_BUILD ON + INSTALL_COMMAND "" + TEST_COMMAND "") + +ExternalProject_Get_Property(opencl_loader SOURCE_DIR) +set(OPENCL_LOADER_INCLUDE_DIR ${SOURCE_DIR}/inc) + +# workaround for CMake 3.10 on ubuntu 18.04 +file(MAKE_DIRECTORY ${OPENCL_LOADER_INCLUDE_DIR}) + +ExternalProject_Get_Property(opencl_loader BINARY_DIR) + set(OPENCL_LOADER_LIBRARY_PATH "${BINARY_DIR}/libOpenCL${OPENCL_LOADER_LIB_POSTFIX}.a") + +find_package(Threads QUIET) +if(NOT WIN32) + set(OPENCL_LOADER_DEP_LIBS "Threads::Threads;${CMAKE_DL_LIBS}") +else() + set(OPENCL_LOADER_DEP_LIBS "cfgmgr32;runtimeobject") +endif() + +add_library(OpenCL::OpenCL UNKNOWN IMPORTED) +add_dependencies(OpenCL::OpenCL opencl_loader) + +set_target_properties(OpenCL::OpenCL PROPERTIES + IMPORTED_LOCATION ${OPENCL_LOADER_LIBRARY_PATH} + INTERFACE_INCLUDE_DIRECTORIES ${OPENCL_LOADER_INCLUDE_DIR} + INTERFACE_LINK_LIBRARIES "${OPENCL_LOADER_DEP_LIBS}") + + diff --git a/cmake/Modules/Packages/GPU.cmake b/cmake/Modules/Packages/GPU.cmake index 76ad4190cf..1b543eba8c 100644 --- a/cmake/Modules/Packages/GPU.cmake +++ b/cmake/Modules/Packages/GPU.cmake @@ -141,19 +141,10 @@ if(GPU_API STREQUAL "CUDA") target_include_directories(nvc_get_devices PRIVATE ${CUDA_INCLUDE_DIRS}) elseif(GPU_API STREQUAL "OPENCL") - if(${CMAKE_SYSTEM_NAME} STREQUAL "Windows") - # download and unpack support binaries for compilation of windows binaries. - set(LAMMPS_THIRDPARTY_URL "https://download.lammps.org/thirdparty") - file(DOWNLOAD "${LAMMPS_THIRDPARTY_URL}/opencl-win-devel.tar.gz" "${CMAKE_CURRENT_BINARY_DIR}/opencl-win-devel.tar.gz" - EXPECTED_MD5 2c00364888d5671195598b44c2e0d44d) - execute_process(COMMAND ${CMAKE_COMMAND} -E tar xzf opencl-win-devel.tar.gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) - add_library(OpenCL::OpenCL UNKNOWN IMPORTED) - if(${CMAKE_SYSTEM_PROCESSOR} STREQUAL "x86") - set_target_properties(OpenCL::OpenCL PROPERTIES IMPORTED_LOCATION "${CMAKE_CURRENT_BINARY_DIR}/OpenCL/lib_win32/libOpenCL.dll") - elseif(${CMAKE_SYSTEM_PROCESSOR} STREQUAL "x86_64") - set_target_properties(OpenCL::OpenCL PROPERTIES IMPORTED_LOCATION "${CMAKE_CURRENT_BINARY_DIR}/OpenCL/lib_win64/libOpenCL.dll") - endif() - set_target_properties(OpenCL::OpenCL PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${CMAKE_CURRENT_BINARY_DIR}/OpenCL/include") + option(USE_STATIC_OPENCL_LOADER "Download and include a static OpenCL ICD loader" ON) + mark_as_advanced(USE_STATIC_OPENCL_LOADER) + if (USE_STATIC_OPENCL_LOADER) + include(OpenCLLoader) else() find_package(OpenCL REQUIRED) endif() @@ -208,6 +199,7 @@ elseif(GPU_API STREQUAL "OPENCL") add_executable(ocl_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp) target_compile_definitions(ocl_get_devices PRIVATE -DUCL_OPENCL) target_link_libraries(ocl_get_devices PRIVATE OpenCL::OpenCL) + add_dependencies(ocl_get_devices OpenCL::OpenCL) elseif(GPU_API STREQUAL "HIP") if(NOT DEFINED HIP_PATH) if(NOT DEFINED ENV{HIP_PATH}) From 70327861b29dbc568254d18ce07cbbfcafb5e8ac Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 21 Feb 2021 09:43:56 -0500 Subject: [PATCH 117/731] update for improved OpenCL stub driver with tests --- cmake/Modules/OpenCLLoader.cmake | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cmake/Modules/OpenCLLoader.cmake b/cmake/Modules/OpenCLLoader.cmake index 0460f686ef..a6aac1c603 100644 --- a/cmake/Modules/OpenCLLoader.cmake +++ b/cmake/Modules/OpenCLLoader.cmake @@ -11,7 +11,7 @@ set(OPENCL_LOADER_URL "https://download.lammps.org/thirdparty/opencl-loader-2020 mark_as_advanced(OPENCL_LOADER_URL) ExternalProject_Add(opencl_loader URL ${OPENCL_LOADER_URL} - URL_MD5 f1e6a084d4950382588207133965ec89 + URL_MD5 d89ab1dc1121b96c9c37526b9db46df1 SOURCE_DIR "${CMAKE_BINARY_DIR}/opencl_loader-src" BINARY_DIR "${CMAKE_BINARY_DIR}/opencl_loader-build" CMAKE_ARGS ${CMAKE_REQUEST_PIC} ${CMAKE_EXTRA_OPENCL_LOADER_OPTS} From 24079e9302c42fc8e559e24d3f4eefe696070253 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 21 Feb 2021 10:45:01 -0500 Subject: [PATCH 118/731] update docs --- doc/src/Build_extras.rst | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index cf15de74bd..5e3356478d 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -133,6 +133,8 @@ CMake build # value = yes (default) or no -D CUDA_MPS_SUPPORT=value # enables some tweaks required to run with active nvidia-cuda-mps daemon # value = yes or no (default) + -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: @@ -159,6 +161,12 @@ When building with CMake, you **must NOT** build the GPU library in ``lib/gpu`` using the traditional build procedure. CMake will detect files generated by that process and will terminate with an error and a suggestion for how to remove them. +If you are compiling for OpenCL, the default setting is to download, 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`. + 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` or :code:`CUDA_PATH` are necessary for :code:`hipcc` From 0c6671ad64354be8197d1f784df8b35b7a67b41c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 21 Feb 2021 11:06:58 -0500 Subject: [PATCH 119/731] do not always add styles that depend on other packages --- cmake/Modules/Packages/GPU.cmake | 6 +----- 1 file changed, 1 insertion(+), 5 deletions(-) diff --git a/cmake/Modules/Packages/GPU.cmake b/cmake/Modules/Packages/GPU.cmake index 1b543eba8c..70014c8782 100644 --- a/cmake/Modules/Packages/GPU.cmake +++ b/cmake/Modules/Packages/GPU.cmake @@ -382,12 +382,8 @@ elseif(GPU_API STREQUAL "HIP") target_link_libraries(lammps PRIVATE gpu) endif() -# GPU package -FindStyleHeaders(${GPU_SOURCES_DIR} FIX_CLASS fix_ FIX) - set_property(GLOBAL PROPERTY "GPU_SOURCES" "${GPU_SOURCES}") - -# detects styles which have GPU version +# detect styles which have a GPU version RegisterStylesExt(${GPU_SOURCES_DIR} gpu GPU_SOURCES) get_property(GPU_SOURCES GLOBAL PROPERTY GPU_SOURCES) From 826c618aa9e3a69eee32abded0686b0191d5211a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 21 Feb 2021 15:09:50 -0500 Subject: [PATCH 120/731] replace a few more cases of atoi()/atof() with utils::*numeric() functions --- src/atom.cpp | 2 +- src/compute_reduce.cpp | 4 ++-- src/fix_property_atom.cpp | 20 +++++++++++++------- src/kspace.cpp | 12 ++++++------ 4 files changed, 22 insertions(+), 16 deletions(-) diff --git a/src/atom.cpp b/src/atom.cpp index 75b1b07fbf..fe260309e2 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -1752,7 +1752,7 @@ void Atom::set_mass(const char *file, int line, int /*narg*/, char **arg) if (lo < 1 || hi > ntypes) error->all(file,line,"Invalid type for mass set"); for (int itype = lo; itype <= hi; itype++) { - mass[itype] = atof(arg[1]); + mass[itype] = utils::numeric(FLERR,arg[1],false,lmp); mass_setflag[itype] = 1; if (mass[itype] <= 0.0) error->all(file,line,"Invalid mass value"); diff --git a/src/compute_reduce.cpp b/src/compute_reduce.cpp index 82d3dff458..bc9aeefe7b 100644 --- a/src/compute_reduce.cpp +++ b/src/compute_reduce.cpp @@ -148,8 +148,8 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) : if (iarg+3 > narg) error->all(FLERR,"Illegal compute reduce command"); if (mode != MINN && mode != MAXX) error->all(FLERR,"Compute reduce replace requires min or max mode"); - int col1 = atoi(arg[iarg+1]) - 1; - int col2 = atoi(arg[iarg+2]) - 1; + int col1 = utils::inumeric(FLERR,arg[iarg+1],false,lmp) - 1; + int col2 = utils::inumeric(FLERR,arg[iarg+2],false,lmp) - 1; if (col1 < 0 || col1 >= nvalues || col2 < 0 || col2 >= nvalues) error->all(FLERR,"Illegal compute reduce command"); if (col1 == col2) error->all(FLERR,"Illegal compute reduce command"); diff --git a/src/fix_property_atom.cpp b/src/fix_property_atom.cpp index c1c52a3f8c..f18888bbfc 100644 --- a/src/fix_property_atom.cpp +++ b/src/fix_property_atom.cpp @@ -254,13 +254,19 @@ void FixPropertyAtom::read_data_section(char *keyword, int n, char *buf, if ((m = atom->map(itag)) >= 0) { for (j = 0; j < nvalue; j++) { - if (style[j] == MOLECULE) atom->molecule[m] = ATOTAGINT(values[j+1]); - else if (style[j] == CHARGE) atom->q[m] = atof(values[j+1]); - else if (style[j] == RMASS) atom->rmass[m] = atof(values[j+1]); - else if (style[j] == INTEGER) - atom->ivector[index[j]][m] = atoi(values[j+1]); - else if (style[j] == DOUBLE) - atom->dvector[index[j]][m] = atof(values[j+1]); + if (style[j] == MOLECULE) { + atom->molecule[m] = utils::tnumeric(FLERR,values[j+1],false,lmp); + } else if (style[j] == CHARGE) { + atom->q[m] = utils::numeric(FLERR,values[j+1],false,lmp); + } else if (style[j] == RMASS) { + atom->rmass[m] = utils::numeric(FLERR,values[j+1],false,lmp); + } else if (style[j] == INTEGER) { + atom->ivector[index[j]][m] = utils::inumeric(FLERR,values[j+1], + false,lmp); + } else if (style[j] == DOUBLE) { + atom->dvector[index[j]][m] = utils::numeric(FLERR,values[j+1], + true,lmp); + } } } diff --git a/src/kspace.cpp b/src/kspace.cpp index 5556a5e8d0..f44cc42aaf 100644 --- a/src/kspace.cpp +++ b/src/kspace.cpp @@ -564,9 +564,9 @@ void KSpace::modify_params(int narg, char **arg) iarg += 2; } else if (strcmp(arg[iarg],"kmax/ewald") == 0) { if (iarg+4 > narg) error->all(FLERR,"Illegal kspace_modify command"); - kx_ewald = atoi(arg[iarg+1]); - ky_ewald = atoi(arg[iarg+2]); - kz_ewald = atoi(arg[iarg+3]); + kx_ewald = utils::inumeric(FLERR,arg[iarg+1],false,lmp); + ky_ewald = utils::inumeric(FLERR,arg[iarg+2],false,lmp); + kz_ewald = utils::inumeric(FLERR,arg[iarg+3],false,lmp); if (kx_ewald < 0 || ky_ewald < 0 || kz_ewald < 0) error->all(FLERR,"Bad kspace_modify kmax/ewald parameter"); if (kx_ewald > 0 && ky_ewald > 0 && kz_ewald > 0) @@ -583,15 +583,15 @@ void KSpace::modify_params(int narg, char **arg) iarg += 2; } else if (strcmp(arg[iarg],"force/disp/real") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command"); - accuracy_real_6 = atof(arg[iarg+1]); + accuracy_real_6 = utils::numeric(FLERR,arg[iarg+1],false,lmp); iarg += 2; } else if (strcmp(arg[iarg],"force/disp/kspace") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command"); - accuracy_kspace_6 = atof(arg[iarg+1]); + accuracy_kspace_6 = utils::numeric(FLERR,arg[iarg+1],false,lmp); iarg += 2; } else if (strcmp(arg[iarg],"eigtol") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command"); - splittol = atof(arg[iarg+1]); + splittol = utils::numeric(FLERR,arg[iarg+1],false,lmp); if (splittol >= 1.0) error->all(FLERR,"Kspace_modify eigtol must be smaller than one"); iarg += 2; From 06f6766ed6dab0ac18607ea9ee9d237a09569716 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 21 Feb 2021 16:20:36 -0500 Subject: [PATCH 121/731] CMAKE_FIND_LIBRARY_PREFIXES is a path. must use plain "lib" instead, but there is a variable for the suffix --- cmake/Modules/GTest.cmake | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/cmake/Modules/GTest.cmake b/cmake/Modules/GTest.cmake index 060a7e42f9..0c62291d5e 100644 --- a/cmake/Modules/GTest.cmake +++ b/cmake/Modules/GTest.cmake @@ -20,10 +20,10 @@ ExternalProject_Add(googletest -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} -DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM} -DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE} - BUILD_BYPRODUCTS /lib/${CMAKE_FIND_LIBRARY_PREFIXES}gtest${GTEST_LIB_POSTFIX}.a - /lib/${CMAKE_FIND_LIBRARY_PREFIXES}gmock${GTEST_LIB_POSTFIX}.a - /lib/${CMAKE_FIND_LIBRARY_PREFIXES}gtest_main${GTEST_LIB_POSTFIX}.a - /lib/${CMAKE_FIND_LIBRARY_PREFIXES}gmock_main${GTEST_LIB_POSTFIX}.a + BUILD_BYPRODUCTS /lib/libgtest${GTEST_LIB_POSTFIX}${CMAKE_STATIC_LIBRARY_SUFFIX} + /lib/libgmock${GTEST_LIB_POSTFIX}${CMAKE_STATIC_LIBRARY_SUFFIX} + /lib/libgtest_main${GTEST_LIB_POSTFIX}${CMAKE_STATIC_LIBRARY_SUFFIX} + /lib/libgmock_main${GTEST_LIB_POSTFIX}${CMAKE_STATIC_LIBRARY_SUFFIX} LOG_DOWNLOAD ON LOG_CONFIGURE ON LOG_BUILD ON @@ -39,10 +39,10 @@ file(MAKE_DIRECTORY ${GTEST_INCLUDE_DIR}) file(MAKE_DIRECTORY ${GMOCK_INCLUDE_DIR}) ExternalProject_Get_Property(googletest BINARY_DIR) -set(GTEST_LIBRARY_PATH ${BINARY_DIR}/lib/${CMAKE_FIND_LIBRARY_PREFIXES}gtest${GTEST_LIB_POSTFIX}.a) -set(GMOCK_LIBRARY_PATH ${BINARY_DIR}/lib/${CMAKE_FIND_LIBRARY_PREFIXES}gmock${GTEST_LIB_POSTFIX}.a) -set(GTEST_MAIN_LIBRARY_PATH ${BINARY_DIR}/lib/${CMAKE_FIND_LIBRARY_PREFIXES}gtest_main${GTEST_LIB_POSTFIX}.a) -set(GMOCK_MAIN_LIBRARY_PATH ${BINARY_DIR}/lib/${CMAKE_FIND_LIBRARY_PREFIXES}gmock_main${GTEST_LIB_POSTFIX}.a) +set(GTEST_LIBRARY_PATH ${BINARY_DIR}/lib/libgtest${GTEST_LIB_POSTFIX}${CMAKE_STATIC_LIBRARY_SUFFIX}) +set(GMOCK_LIBRARY_PATH ${BINARY_DIR}/lib/libgmock${GTEST_LIB_POSTFIX}${CMAKE_STATIC_LIBRARY_SUFFIX}) +set(GTEST_MAIN_LIBRARY_PATH ${BINARY_DIR}/lib/libgtest_main${GTEST_LIB_POSTFIX}${CMAKE_STATIC_LIBRARY_SUFFIX}) +set(GMOCK_MAIN_LIBRARY_PATH ${BINARY_DIR}/lib/libgmock_main${GTEST_LIB_POSTFIX}${CMAKE_STATIC_LIBRARY_SUFFIX}) # Prevent GoogleTest from overriding our compiler/linker options # when building with Visual Studio From 1a68d761a3060cfd7c8ead56b495df070a847a23 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 21 Feb 2021 16:21:45 -0500 Subject: [PATCH 122/731] correct how to construct the path to the generated OpenCL lib --- cmake/Modules/OpenCLLoader.cmake | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cmake/Modules/OpenCLLoader.cmake b/cmake/Modules/OpenCLLoader.cmake index a6aac1c603..290f15415a 100644 --- a/cmake/Modules/OpenCLLoader.cmake +++ b/cmake/Modules/OpenCLLoader.cmake @@ -20,7 +20,7 @@ ExternalProject_Add(opencl_loader -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} -DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM} -DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE} - BUILD_BYPRODUCTS /lib/${CMAKE_FIND_LIBRARY_PREFIXES}OpenCL${OPENCL_LOADER_LIB_POSTFIX}.a + BUILD_BYPRODUCTS /libOpenCL${OPENCL_LOADER_LIB_POSTFIX}${CMAKE_STATIC_LIBRARY_SUFFIX} LOG_DOWNLOAD ON LOG_CONFIGURE ON LOG_BUILD ON @@ -34,7 +34,7 @@ set(OPENCL_LOADER_INCLUDE_DIR ${SOURCE_DIR}/inc) file(MAKE_DIRECTORY ${OPENCL_LOADER_INCLUDE_DIR}) ExternalProject_Get_Property(opencl_loader BINARY_DIR) - set(OPENCL_LOADER_LIBRARY_PATH "${BINARY_DIR}/libOpenCL${OPENCL_LOADER_LIB_POSTFIX}.a") +set(OPENCL_LOADER_LIBRARY_PATH "${BINARY_DIR}/libOpenCL${OPENCL_LOADER_LIB_POSTFIX}${CMAKE_STATIC_LIBRARY_SUFFIX}") find_package(Threads QUIET) if(NOT WIN32) From db95552f2b4c28c630c5c9a35b3a83b7892e990e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 21 Feb 2021 16:42:30 -0500 Subject: [PATCH 123/731] update md5sum for updated archive (again) --- cmake/Modules/OpenCLLoader.cmake | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cmake/Modules/OpenCLLoader.cmake b/cmake/Modules/OpenCLLoader.cmake index 290f15415a..ecd9204d24 100644 --- a/cmake/Modules/OpenCLLoader.cmake +++ b/cmake/Modules/OpenCLLoader.cmake @@ -11,7 +11,7 @@ set(OPENCL_LOADER_URL "https://download.lammps.org/thirdparty/opencl-loader-2020 mark_as_advanced(OPENCL_LOADER_URL) ExternalProject_Add(opencl_loader URL ${OPENCL_LOADER_URL} - URL_MD5 d89ab1dc1121b96c9c37526b9db46df1 + URL_MD5 011cdcbd41030be94f3fced6d763a52a SOURCE_DIR "${CMAKE_BINARY_DIR}/opencl_loader-src" BINARY_DIR "${CMAKE_BINARY_DIR}/opencl_loader-build" CMAKE_ARGS ${CMAKE_REQUEST_PIC} ${CMAKE_EXTRA_OPENCL_LOADER_OPTS} From e0e89c588ba0c907f60824806dcf5ea84e8090d5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 21 Feb 2021 17:11:38 -0500 Subject: [PATCH 124/731] correct library prefix name use also for building libyaml --- cmake/Modules/YAML.cmake | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cmake/Modules/YAML.cmake b/cmake/Modules/YAML.cmake index a080b566be..f2ba34e1b6 100644 --- a/cmake/Modules/YAML.cmake +++ b/cmake/Modules/YAML.cmake @@ -12,7 +12,7 @@ ExternalProject_Add(libyaml CXX=${CMAKE_CXX_COMPILER} CC=${CMAKE_C_COMPILER} --prefix= --disable-shared - BUILD_BYPRODUCTS /lib/${CMAKE_FIND_LIBRARY_PREFIXES}yaml.a + BUILD_BYPRODUCTS /lib/libyaml${CMAKE_STATIC_LIBRARY_SUFFIX} TEST_COMMAND "") ExternalProject_Get_Property(libyaml INSTALL_DIR) @@ -23,7 +23,7 @@ set(YAML_LIBRARY_DIR ${INSTALL_DIR}/lib) file(MAKE_DIRECTORY ${YAML_INCLUDE_DIR}) file(MAKE_DIRECTORY ${YAML_LIBRARY_DIR}) -set(YAML_LIBRARY_PATH ${INSTALL_DIR}/lib/${CMAKE_FIND_LIBRARY_PREFIXES}yaml.a) +set(YAML_LIBRARY_PATH ${INSTALL_DIR}/lib/libyaml${CMAKE_STATIC_LIBRARY_SUFFIX}) add_library(Yaml::Yaml UNKNOWN IMPORTED) set_target_properties(Yaml::Yaml PROPERTIES From 4786391fad023faaa676de5957cd3ea7d3ead24f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 21 Feb 2021 20:40:11 -0500 Subject: [PATCH 125/731] must explicitly register fix gpu --- cmake/Modules/Packages/GPU.cmake | 1 + 1 file changed, 1 insertion(+) diff --git a/cmake/Modules/Packages/GPU.cmake b/cmake/Modules/Packages/GPU.cmake index 70014c8782..e2586881ef 100644 --- a/cmake/Modules/Packages/GPU.cmake +++ b/cmake/Modules/Packages/GPU.cmake @@ -385,6 +385,7 @@ endif() set_property(GLOBAL PROPERTY "GPU_SOURCES" "${GPU_SOURCES}") # detect styles which have a GPU version RegisterStylesExt(${GPU_SOURCES_DIR} gpu GPU_SOURCES) +RegisterFixStyle(${GPU_SOURCES_DIR}/fix_gpu.h) get_property(GPU_SOURCES GLOBAL PROPERTY GPU_SOURCES) From f467832e0f48d6aeb1c14fcbd3a30b27af3d537f Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Mon, 22 Feb 2021 01:29:50 -0500 Subject: [PATCH 126/731] Make PyLammps command history feature optional PyLammps so far has been saving a history for every executed command. This was originally added to allow writing out the commands of interactive PyLammps sessions as regular input scripts. This commit disables this history by default, which avoids the small, but rising memory consumption over time. It can be enabled and disabled with the enable_cmd_history property. There is also now a method to clear the history at any time. --- python/lammps/pylammps.py | 35 ++++++++++++++++++++++++++++++++--- 1 file changed, 32 insertions(+), 3 deletions(-) diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py index 47a2a5a6ab..4bba9f5e94 100644 --- a/python/lammps/pylammps.py +++ b/python/lammps/pylammps.py @@ -400,6 +400,7 @@ class PyLammps(object): self.lmp = lammps(name=name,cmdargs=cmdargs,ptr=None,comm=comm) print("LAMMPS output is captured by PyLammps wrapper") self._cmd_history = [] + self._enable_cmd_history = False self.runs = [] def __del__(self): @@ -434,6 +435,24 @@ class PyLammps(object): """ self.lmp.file(file) + @property + def enable_cmd_history(self): + """ + :getter: Return whether command history is saved + :setter: Set if command history should be saved + :type: bool + """ + return self._enable_cmd_history + + @enable_cmd_history.setter + def enable_cmd_history(self, value): + """ + :getter: Return whether command history is saved + :setter: Set if command history should be saved + :type: bool + """ + self._enable_cmd_history = (value == True) + def write_script(self, filepath): """ Write LAMMPS script file containing all commands executed up until now @@ -445,18 +464,28 @@ class PyLammps(object): for cmd in self._cmd_history: print(cmd, file=f) + def clear_cmd_history(self): + """ + Clear LAMMPS command history up to this point + """ + self._cmd_history = [] + def command(self, cmd): """ Execute LAMMPS command - All commands executed will be stored in a command history which can be - written to a file using :py:meth:`PyLammps.write_script()` + If :py:attr:`PyLammps.enable_cmd_history` is set to ``True``, commands executed + will be recorded. The entire command history can be written to a file using + :py:meth:`PyLammps.write_script()`. To clear the command history, use + :py:meth:`PyLammps.clear_cmd_history()`. :param cmd: command string that should be executed :type: cmd: string """ self.lmp.command(cmd) - self._cmd_history.append(cmd) + + if self.enable_cmd_history: + self._cmd_history.append(cmd) def run(self, *args, **kwargs): """ From f3ee948450bbc63eef80c3bad1a2de382dda7b75 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 22 Feb 2021 07:05:20 -0500 Subject: [PATCH 127/731] need to use column 1 in fix ave/time example --- doc/src/compute_temp_chunk.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/compute_temp_chunk.rst b/doc/src/compute_temp_chunk.rst index 77e2568fce..f1c34b42fa 100644 --- a/doc/src/compute_temp_chunk.rst +++ b/doc/src/compute_temp_chunk.rst @@ -153,7 +153,7 @@ temp/chunk calculation to a file is to use the :doc:`fix ave/time compute cc1 all chunk/atom molecule compute myChunk all temp/chunk cc1 temp - fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector + fix 1 all ave/time 100 1 100 c_myChunk[1] file tmp.out mode vector ---------- From ab05e9f5c1db913e32e1e2c866c1548524c0da61 Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Tue, 23 Feb 2021 06:11:54 -0600 Subject: [PATCH 128/731] update the log files for the kim command examples --- .../kim/log.10Feb21.in.kim-ex.melt.clang.1 | 107 +++ .../kim/log.10Feb21.in.kim-ex.melt.clang.4 | 107 +++ .../log.10Feb21.in.kim-pm-property.clang.1 | 223 ++++++ .../log.10Feb21.in.kim-pm-property.clang.4 | 223 ++++++ .../log.10Feb21.in.kim-pm-query.melt.clang.1 | 210 ++++++ .../log.10Feb21.in.kim-pm-query.melt.clang.4 | 210 ++++++ .../kim/log.10Feb21.in.kim-pm.melt.clang.1 | 204 ++++++ .../kim/log.10Feb21.in.kim-pm.melt.clang.4 | 204 ++++++ examples/kim/log.10Feb21.in.kim-query.clang.1 | 655 ++++++++++++++++++ .../kim/log.10Feb21.in.kim-sm.melt.clang.1 | 208 ++++++ .../kim/log.10Feb21.in.kim-sm.melt.clang.4 | 208 ++++++ .../kim/log.10Feb21.in.lammps.melt.clang.1 | 88 +++ .../kim/log.10Feb21.in.lammps.melt.clang.4 | 88 +++ 13 files changed, 2735 insertions(+) create mode 100644 examples/kim/log.10Feb21.in.kim-ex.melt.clang.1 create mode 100644 examples/kim/log.10Feb21.in.kim-ex.melt.clang.4 create mode 100644 examples/kim/log.10Feb21.in.kim-pm-property.clang.1 create mode 100644 examples/kim/log.10Feb21.in.kim-pm-property.clang.4 create mode 100644 examples/kim/log.10Feb21.in.kim-pm-query.melt.clang.1 create mode 100644 examples/kim/log.10Feb21.in.kim-pm-query.melt.clang.4 create mode 100644 examples/kim/log.10Feb21.in.kim-pm.melt.clang.1 create mode 100644 examples/kim/log.10Feb21.in.kim-pm.melt.clang.4 create mode 100644 examples/kim/log.10Feb21.in.kim-query.clang.1 create mode 100644 examples/kim/log.10Feb21.in.kim-sm.melt.clang.1 create mode 100644 examples/kim/log.10Feb21.in.kim-sm.melt.clang.4 create mode 100644 examples/kim/log.10Feb21.in.lammps.melt.clang.1 create mode 100644 examples/kim/log.10Feb21.in.lammps.melt.clang.4 diff --git a/examples/kim/log.10Feb21.in.kim-ex.melt.clang.1 b/examples/kim/log.10Feb21.in.kim-ex.melt.clang.1 new file mode 100644 index 0000000000..dcf8727fc0 --- /dev/null +++ b/examples/kim/log.10Feb21.in.kim-ex.melt.clang.1 @@ -0,0 +1,107 @@ +LAMMPS (10 Feb 2021) +# 3d Lennard-Jones melt +# +# This example requires that the example models provided with +# the kim-api package are installed. see the `./lib/kim/README` or +# `./lib/kim/Install.py` files for details on how to install these +# example models. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim init LennardJones_Ar real +#=== BEGIN kim init ========================================== +units real +neighbor 2.0 bin # Angstroms +timestep 1.0 # femtoseconds + +This model has No mutable parameters. +#=== END kim init ============================================ + + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.4300000 4.4300000 4.4300000 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (88.600000 88.600000 88.600000) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.003 seconds + +kim interactions Ar +#=== BEGIN kim interactions ================================== +pair_style kim LennardJones_Ar +WARNING: KIM Model does not provide 'partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1139) +WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1145) +pair_coeff * * Ar +#=== END kim interactions ==================================== + + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.45 + ghost atom cutoff = 8.45 + binsize = 4.225, bins = 21 21 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 8.450000000000001 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 28.12 | 28.12 | 28.12 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 145069.63 0 164146.22 128015.94 + 100 95.179703 154939.42 0 164017.94 131602.75 +Loop time of 2.8463 on 1 procs for 100 steps with 32000 atoms + +Performance: 3.036 ns/day, 7.906 hours/ns, 35.133 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.5046 | 2.5046 | 2.5046 | 0.0 | 88.00 +Neigh | 0.29437 | 0.29437 | 0.29437 | 0.0 | 10.34 +Comm | 0.01182 | 0.01182 | 0.01182 | 0.0 | 0.42 +Output | 7e-05 | 7e-05 | 7e-05 | 0.0 | 0.00 +Modify | 0.024522 | 0.024522 | 0.024522 | 0.0 | 0.86 +Other | | 0.01091 | | | 0.38 + +Nlocal: 32000.0 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 19911.0 ave 19911 max 19911 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 4.25375e+06 ave 4.25375e+06 max 4.25375e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 4253750 +Ave neighs/atom = 132.92969 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:02 diff --git a/examples/kim/log.10Feb21.in.kim-ex.melt.clang.4 b/examples/kim/log.10Feb21.in.kim-ex.melt.clang.4 new file mode 100644 index 0000000000..476b66753b --- /dev/null +++ b/examples/kim/log.10Feb21.in.kim-ex.melt.clang.4 @@ -0,0 +1,107 @@ +LAMMPS (10 Feb 2021) +# 3d Lennard-Jones melt +# +# This example requires that the example models provided with +# the kim-api package are installed. see the `./lib/kim/README` or +# `./lib/kim/Install.py` files for details on how to install these +# example models. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim init LennardJones_Ar real +#=== BEGIN kim init ========================================== +units real +neighbor 2.0 bin # Angstroms +timestep 1.0 # femtoseconds + +This model has No mutable parameters. +#=== END kim init ============================================ + + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.4300000 4.4300000 4.4300000 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (88.600000 88.600000 88.600000) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.001 seconds + +kim interactions Ar +#=== BEGIN kim interactions ================================== +pair_style kim LennardJones_Ar +WARNING: KIM Model does not provide 'partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1139) +WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1145) +pair_coeff * * Ar +#=== END kim interactions ==================================== + + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.45 + ghost atom cutoff = 8.45 + binsize = 4.225, bins = 21 21 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 8.450000000000001 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 9.791 | 9.791 | 9.791 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 145069.63 0 164146.22 128015.94 + 100 95.179703 154939.42 0 164017.94 131602.75 +Loop time of 0.857614 on 4 procs for 100 steps with 32000 atoms + +Performance: 10.074 ns/day, 2.382 hours/ns, 116.603 timesteps/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 | 0.73048 | 0.73398 | 0.73855 | 0.3 | 85.58 +Neigh | 0.083739 | 0.083964 | 0.084335 | 0.1 | 9.79 +Comm | 0.017996 | 0.022912 | 0.026515 | 2.1 | 2.67 +Output | 2.7e-05 | 3.5e-05 | 4.5e-05 | 0.0 | 0.00 +Modify | 0.010073 | 0.010158 | 0.010271 | 0.1 | 1.18 +Other | | 0.006571 | | | 0.77 + +Nlocal: 8000.00 ave 8018 max 7967 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Nghost: 9131.00 ave 9164 max 9113 min +Histogram: 2 0 0 1 0 0 0 0 0 1 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 1.06344e+06 ave 1.06594e+06 max 1.05881e+06 min +Histogram: 1 0 0 0 0 0 1 0 0 2 + +Total # of neighbors = 4253750 +Ave neighs/atom = 132.92969 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/kim/log.10Feb21.in.kim-pm-property.clang.1 b/examples/kim/log.10Feb21.in.kim-pm-property.clang.1 new file mode 100644 index 0000000000..a00085a486 --- /dev/null +++ b/examples/kim/log.10Feb21.in.kim-pm-property.clang.1 @@ -0,0 +1,223 @@ +LAMMPS (10 Feb 2021) +# kim property example +# +# For detailed information of this example please refer to: +# `https://openkim.org/doc/evaluation/tutorial-lammps/` +# +# Description: +# +# This example is designed to calculate the cohesive energy corresponding to +# the equilibrium FCC lattice constant for +# `LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004` model for +# argon. The material properties computed in LAMMPS are represented as a +# standard KIM property instance format. (See +# `https://openkim.org/doc/schema/properties-framework/` and +# `https://lammps.sandia.gov/doc/kim_commands.html` for further details). +# Then the created property instance is written to a file named `results.edn` +# using the `kim property dump` command. +# +# Requirement: +# +# This example requires LAMMPS built with the Python 3.6 or later package +# installed. See the `https://lammps.sandia.gov/doc/python.html` doc page for +# more info on building LAMMPS with the version of Python on your system. +# After successfully building LAMMPS with Python, you need to install the +# kim-property Python package, See the +# `https://lammps.sandia.gov/doc/Build_extras.html#kim` doc page for +# further details. +# +# This example requires that the KIM Portable Model (PM) +# `LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004` +# is installed. This can be done with the command +# kim-api-collections-management install user LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# Or, see `https://openkim.org/doc/obtaining-models` for alternative options. +# + +# Initialize interatomic potential (KIM model) and units +atom_style atomic + +# Set the OpenKIM model that will be used +kim init LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004 metal +#=== BEGIN kim init ========================================== +units metal +neighbor 2.0 bin # Angstroms +timestep 1.0e-3 # picoseconds + +This model has 3 mutable parameters. + No. | Parameter name | data type | extent +----------------------------------------------------- + 1 | cutoff | "Double" | 1 + 2 | epsilon | "Double" | 1 + 3 | sigma | "Double" | 1 +#=== END kim init ============================================ + + +# the equilibrium lattice constant for the fcc structure +variable lattice_constant equal 5.248509056866169 + +# Periodic boundary conditions along all three dimensions +boundary p p p + +# Create an FCC lattice with the lattice spacing +# using a single conventional (orthogonal) unit cell +lattice fcc ${lattice_constant} +lattice fcc 5.24850905686617 +Lattice spacing in x,y,z = 5.2485091 5.2485091 5.2485091 +region box block 0 1 0 1 0 1 units lattice +create_box 1 box +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.2485091 5.2485091 5.2485091) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4 atoms + create_atoms CPU = 0.000 seconds +mass 1 39.948 + +# Specify the KIM interactions +kim interactions Ar +#=== BEGIN kim interactions ================================== +pair_style kim LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004 +pair_coeff * * Ar +#=== END kim interactions ==================================== + + +# Compute energy +run 0 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- @Comment +{ +\documentclass{article} +\usepackage{url} +\begin{document} +This Model originally published in \cite{MO_126566794224_004a} is archived in OpenKIM~\cite{MO_126566794224_004, MD_498634107543_004, tadmor:elliott:2011, elliott:tadmor:2011}. +\bibliographystyle{vancouver} +\bibliography{kimcite-MO_126566794224_004.bib} +\end{document} +} + +@Misc{MO_126566794224_004, + author = {Ellad Tadmor}, + title = {{L}ennard-{J}ones model (shifted) for {A}r with parameters from {B}ernardes (1958) (medium precision cutoff) v004}, + doi = {10.25950/9f98b989}, + howpublished = {OpenKIM, \url{https://doi.org/10.25950/9f98b989}}, + keywords = {OpenKIM, Model, MO_126566794224_004}, + publisher = {OpenKIM}, + year = 2020, +} + +@Misc{MD_498634107543_004, + author = {Ellad Tadmor}, + title = {{D}river for the {L}ennard-{J}ones model uniformly shifted to have zero energy at the cutoff radius v004}, + doi = {10.25950/bdffd6a6}, + howpublished = {OpenKIM, \url{https://doi.org/10.25950/9f98b989}}, + keywords = {OpenKIM, Model Driver, MD_498634107543_004}, + publisher = {OpenKIM}, + year = 2020, +} + +@Article{tadmor:elliott:2011, + author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker}, + title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels}, + journal = {{JOM}}, + year = {2011}, + volume = {63}, + number = {7}, + pages = {17}, + doi = {10.1007/s11837-011-0102-6}, +} + +@Misc{elliott:tadmor:2011, + author = {Ryan S. Elliott and Ellad B. Tadmor}, + title = {{K}nowledgebase of {I}nteratomic {M}odels ({KIM}) Application Programming Interface ({API})}, + howpublished = {\url{https://openkim.org/kim-api}}, + publisher = {OpenKIM}, + year = 2011, + doi = {10.25950/ff8f563a}, +} + +@Article{MO_126566794224_004a, + author = {Newton Bernardes}, + doi = {10.1103/PhysRev.112.1534}, + issue = {5}, + journal = {Physical Review}, + pages = {1534--1539}, + publisher = {American Physical Society}, + title = {Theory of Solid {N}e, {A}, {K}r, and {X}e at 0{K}}, + volume = {112}, + year = {1958}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 15.5 + ghost atom cutoff = 15.5 + binsize = 7.75, bins = 1 1 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 15.5 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.119 | 3.119 | 3.119 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -0.34602203 0 -0.34602203 0.00061471244 +Loop time of 0 on 1 procs for 0 steps with 4 atoms + +0.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0 | | | 0.00 + +Nlocal: 4.00000 ave 4 max 4 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1094.00 ave 1094 max 1094 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1712.00 ave 1712 max 1712 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1712 +Ave neighs/atom = 428.00000 +Neighbor list builds = 0 +Dangerous builds = 0 + +# Get cohesive energy +variable natoms equal "count(all)" +variable ecohesive equal "-pe/v_natoms" + +# Create a property instance +kim property create 1 cohesive-potential-energy-cubic-crystal +#=== kim property =========================================== + +# Set all the key-value pairs for this property instance +kim property modify 1 key short-name source-value 1 fcc key species source-value 1 Ar key a source-value ${lattice_constant} source-unit angstrom key basis-atom-coordinates source-value 1 1:3 0.0 0.0 0.0 source-value 2 1:3 0.0 0.5 0.5 source-value 3 1:3 0.5 0.0 0.5 source-value 4 1:3 0.5 0.5 0.0 key space-group source-value Fm-3m key cohesive-potential-energy source-value ${ecohesive} source-unit eV +kim property modify 1 key short-name source-value 1 fcc key species source-value 1 Ar key a source-value 5.24850905686617 source-unit angstrom key basis-atom-coordinates source-value 1 1:3 0.0 0.0 0.0 source-value 2 1:3 0.0 0.5 0.5 source-value 3 1:3 0.5 0.0 0.5 source-value 4 1:3 0.5 0.5 0.0 key space-group source-value Fm-3m key cohesive-potential-energy source-value ${ecohesive} source-unit eV +kim property modify 1 key short-name source-value 1 fcc key species source-value 1 Ar key a source-value 5.24850905686617 source-unit angstrom key basis-atom-coordinates source-value 1 1:3 0.0 0.0 0.0 source-value 2 1:3 0.0 0.5 0.5 source-value 3 1:3 0.5 0.0 0.5 source-value 4 1:3 0.5 0.5 0.0 key space-group source-value Fm-3m key cohesive-potential-energy source-value 0.0865055084950546 source-unit eV +#=== kim property =========================================== + +# Dump the results in a file +kim property dump "results.edn" +#=== kim property =========================================== +Total wall time: 0:00:00 diff --git a/examples/kim/log.10Feb21.in.kim-pm-property.clang.4 b/examples/kim/log.10Feb21.in.kim-pm-property.clang.4 new file mode 100644 index 0000000000..c3dd234af2 --- /dev/null +++ b/examples/kim/log.10Feb21.in.kim-pm-property.clang.4 @@ -0,0 +1,223 @@ +LAMMPS (10 Feb 2021) +# kim property example +# +# For detailed information of this example please refer to: +# `https://openkim.org/doc/evaluation/tutorial-lammps/` +# +# Description: +# +# This example is designed to calculate the cohesive energy corresponding to +# the equilibrium FCC lattice constant for +# `LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004` model for +# argon. The material properties computed in LAMMPS are represented as a +# standard KIM property instance format. (See +# `https://openkim.org/doc/schema/properties-framework/` and +# `https://lammps.sandia.gov/doc/kim_commands.html` for further details). +# Then the created property instance is written to a file named `results.edn` +# using the `kim property dump` command. +# +# Requirement: +# +# This example requires LAMMPS built with the Python 3.6 or later package +# installed. See the `https://lammps.sandia.gov/doc/python.html` doc page for +# more info on building LAMMPS with the version of Python on your system. +# After successfully building LAMMPS with Python, you need to install the +# kim-property Python package, See the +# `https://lammps.sandia.gov/doc/Build_extras.html#kim` doc page for +# further details. +# +# This example requires that the KIM Portable Model (PM) +# `LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004` +# is installed. This can be done with the command +# kim-api-collections-management install user LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# Or, see `https://openkim.org/doc/obtaining-models` for alternative options. +# + +# Initialize interatomic potential (KIM model) and units +atom_style atomic + +# Set the OpenKIM model that will be used +kim init LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004 metal +#=== BEGIN kim init ========================================== +units metal +neighbor 2.0 bin # Angstroms +timestep 1.0e-3 # picoseconds + +This model has 3 mutable parameters. + No. | Parameter name | data type | extent +----------------------------------------------------- + 1 | cutoff | "Double" | 1 + 2 | epsilon | "Double" | 1 + 3 | sigma | "Double" | 1 +#=== END kim init ============================================ + + +# the equilibrium lattice constant for the fcc structure +variable lattice_constant equal 5.248509056866169 + +# Periodic boundary conditions along all three dimensions +boundary p p p + +# Create an FCC lattice with the lattice spacing +# using a single conventional (orthogonal) unit cell +lattice fcc ${lattice_constant} +lattice fcc 5.24850905686617 +Lattice spacing in x,y,z = 5.2485091 5.2485091 5.2485091 +region box block 0 1 0 1 0 1 units lattice +create_box 1 box +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.2485091 5.2485091 5.2485091) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 4 atoms + create_atoms CPU = 0.000 seconds +mass 1 39.948 + +# Specify the KIM interactions +kim interactions Ar +#=== BEGIN kim interactions ================================== +pair_style kim LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004 +pair_coeff * * Ar +#=== END kim interactions ==================================== + + +# Compute energy +run 0 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- @Comment +{ +\documentclass{article} +\usepackage{url} +\begin{document} +This Model originally published in \cite{MO_126566794224_004a} is archived in OpenKIM~\cite{MO_126566794224_004, MD_498634107543_004, tadmor:elliott:2011, elliott:tadmor:2011}. +\bibliographystyle{vancouver} +\bibliography{kimcite-MO_126566794224_004.bib} +\end{document} +} + +@Misc{MO_126566794224_004, + author = {Ellad Tadmor}, + title = {{L}ennard-{J}ones model (shifted) for {A}r with parameters from {B}ernardes (1958) (medium precision cutoff) v004}, + doi = {10.25950/9f98b989}, + howpublished = {OpenKIM, \url{https://doi.org/10.25950/9f98b989}}, + keywords = {OpenKIM, Model, MO_126566794224_004}, + publisher = {OpenKIM}, + year = 2020, +} + +@Misc{MD_498634107543_004, + author = {Ellad Tadmor}, + title = {{D}river for the {L}ennard-{J}ones model uniformly shifted to have zero energy at the cutoff radius v004}, + doi = {10.25950/bdffd6a6}, + howpublished = {OpenKIM, \url{https://doi.org/10.25950/9f98b989}}, + keywords = {OpenKIM, Model Driver, MD_498634107543_004}, + publisher = {OpenKIM}, + year = 2020, +} + +@Article{tadmor:elliott:2011, + author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker}, + title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels}, + journal = {{JOM}}, + year = {2011}, + volume = {63}, + number = {7}, + pages = {17}, + doi = {10.1007/s11837-011-0102-6}, +} + +@Misc{elliott:tadmor:2011, + author = {Ryan S. Elliott and Ellad B. Tadmor}, + title = {{K}nowledgebase of {I}nteratomic {M}odels ({KIM}) Application Programming Interface ({API})}, + howpublished = {\url{https://openkim.org/kim-api}}, + publisher = {OpenKIM}, + year = 2011, + doi = {10.25950/ff8f563a}, +} + +@Article{MO_126566794224_004a, + author = {Newton Bernardes}, + doi = {10.1103/PhysRev.112.1534}, + issue = {5}, + journal = {Physical Review}, + pages = {1534--1539}, + publisher = {American Physical Society}, + title = {Theory of Solid {N}e, {A}, {K}r, and {X}e at 0{K}}, + volume = {112}, + year = {1958}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 15.5 + ghost atom cutoff = 15.5 + binsize = 7.75, bins = 1 1 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 15.5 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.165 | 3.165 | 3.165 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -0.34602203 0 -0.34602203 0.00061471244 +Loop time of 1.5e-06 on 4 procs for 0 steps with 4 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 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.5e-06 | | |100.00 + +Nlocal: 1.00000 ave 1 max 1 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 935.000 ave 935 max 935 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 428.000 ave 428 max 428 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1712 +Ave neighs/atom = 428.00000 +Neighbor list builds = 0 +Dangerous builds = 0 + +# Get cohesive energy +variable natoms equal "count(all)" +variable ecohesive equal "-pe/v_natoms" + +# Create a property instance +kim property create 1 cohesive-potential-energy-cubic-crystal +#=== kim property =========================================== + +# Set all the key-value pairs for this property instance +kim property modify 1 key short-name source-value 1 fcc key species source-value 1 Ar key a source-value ${lattice_constant} source-unit angstrom key basis-atom-coordinates source-value 1 1:3 0.0 0.0 0.0 source-value 2 1:3 0.0 0.5 0.5 source-value 3 1:3 0.5 0.0 0.5 source-value 4 1:3 0.5 0.5 0.0 key space-group source-value Fm-3m key cohesive-potential-energy source-value ${ecohesive} source-unit eV +kim property modify 1 key short-name source-value 1 fcc key species source-value 1 Ar key a source-value 5.24850905686617 source-unit angstrom key basis-atom-coordinates source-value 1 1:3 0.0 0.0 0.0 source-value 2 1:3 0.0 0.5 0.5 source-value 3 1:3 0.5 0.0 0.5 source-value 4 1:3 0.5 0.5 0.0 key space-group source-value Fm-3m key cohesive-potential-energy source-value ${ecohesive} source-unit eV +kim property modify 1 key short-name source-value 1 fcc key species source-value 1 Ar key a source-value 5.24850905686617 source-unit angstrom key basis-atom-coordinates source-value 1 1:3 0.0 0.0 0.0 source-value 2 1:3 0.0 0.5 0.5 source-value 3 1:3 0.5 0.0 0.5 source-value 4 1:3 0.5 0.5 0.0 key space-group source-value Fm-3m key cohesive-potential-energy source-value 0.0865055084950538 source-unit eV +#=== kim property =========================================== + +# Dump the results in a file +kim property dump "results.edn" +#=== kim property =========================================== +Total wall time: 0:00:00 diff --git a/examples/kim/log.10Feb21.in.kim-pm-query.melt.clang.1 b/examples/kim/log.10Feb21.in.kim-pm-query.melt.clang.1 new file mode 100644 index 0000000000..be12cda3da --- /dev/null +++ b/examples/kim/log.10Feb21.in.kim-pm-query.melt.clang.1 @@ -0,0 +1,210 @@ +LAMMPS (10 Feb 2021) +# 3d Lennard-Jones melt +# +# This example requires that the KIM Portable Model (PM) +# `SW_StillingerWeber_1985_Si__MO_405512056662_005` +# is installed. This can be done with the command +# kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# Or, see `https://openkim.org/doc/obtaining-models` for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim init SW_StillingerWeber_1985_Si__MO_405512056662_005 real +#=== BEGIN kim init ========================================== +units real +neighbor 2.0 bin # Angstroms +timestep 1.0 # femtoseconds + +This model has 9 mutable parameters. + No. | Parameter name | data type | extent +----------------------------------------------------- + 1 | A | "Double" | 1 + 2 | B | "Double" | 1 + 3 | p | "Double" | 1 + 4 | q | "Double" | 1 + 5 | sigma | "Double" | 1 + 6 | gamma | "Double" | 1 + 7 | cutoff | "Double" | 1 + 8 | lambda | "Double" | 1 + 9 | costheta0 | "Double" | 1 +#=== END kim init ============================================ + +kim query a0 get_lattice_constant_cubic crystal=["fcc"] species=["Si"] units=["angstrom"] +#=== BEGIN kim-query ========================================= +variable a0 string "4.146581932902336" +#=== END kim-query =========================================== + + +lattice fcc ${a0} +lattice fcc 4.146581932902336 +Lattice spacing in x,y,z = 4.1465819 4.1465819 4.1465819 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (82.931639 82.931639 82.931639) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.004 seconds + +kim interactions Si +#=== BEGIN kim interactions ================================== +pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005 +pair_coeff * * Si +#=== END kim interactions ==================================== + + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- @Comment +{ +\documentclass{article} +\usepackage{url} +\begin{document} +This Model originally published in \cite{MO_405512056662_005a, MO_405512056662_005b} is archived in OpenKIM~\cite{MO_405512056662_005, MD_335816936951_004, tadmor:elliott:2011, elliott:tadmor:2011}. +\bibliographystyle{vancouver} +\bibliography{kimcite-MO_405512056662_005.bib} +\end{document} +} + +@Misc{MO_405512056662_005, + author = {Amit K Singh}, + title = {{S}tillinger-{W}eber potential for {S}i due to {S}tillinger and {W}eber (1985) v005}, + doi = {10.25950/c74b293f}, + howpublished = {OpenKIM, \url{https://doi.org/10.25950/c74b293f}}, + keywords = {OpenKIM, Model, MO_405512056662_005}, + publisher = {OpenKIM}, + year = 2018, +} + +@Misc{MD_335816936951_004, + author = {Mingjian Wen}, + title = {{S}tillinger-{W}eber ({SW}) {M}odel {D}river v004}, + doi = {10.25950/f3abd2d6}, + howpublished = {OpenKIM, \url{https://doi.org/10.25950/c74b293f}}, + keywords = {OpenKIM, Model Driver, MD_335816936951_004}, + publisher = {OpenKIM}, + year = 2018, +} + +@Article{tadmor:elliott:2011, + author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker}, + title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels}, + journal = {{JOM}}, + year = {2011}, + volume = {63}, + number = {7}, + pages = {17}, + doi = {10.1007/s11837-011-0102-6}, +} + +@Misc{elliott:tadmor:2011, + author = {Ryan S. Elliott and Ellad B. Tadmor}, + title = {{K}nowledgebase of {I}nteratomic {M}odels ({KIM}) Application Programming Interface ({API})}, + howpublished = {\url{https://openkim.org/kim-api}}, + publisher = {OpenKIM}, + year = 2011, + doi = {10.25950/ff8f563a}, +} + +@Article{MO_405512056662_005a, + author = {Stillinger, Frank H. and Weber, Thomas A.}, + doi = {10.1103/PhysRevB.31.5262}, + issue = {8}, + journal = {Physical Review B}, + month = {Apr}, + pages = {5262--5271}, + publisher = {American Physical Society}, + title = {Computer simulation of local order in condensed phases of silicon}, + volume = {31}, + year = {1985}, +} + +@Book{MO_405512056662_005b, + author = {Tadmor, Ellad B. and Miller, Ronald E.}, + doi = {10.1017/CBO9781139003582}, + publisher = {Cambridge University Press}, + title = {Modeling Materials: {C}ontinuum, Atomistic and Multiscale Techniques}, + year = {2011}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.07118 + ghost atom cutoff = 4.07118 + binsize = 2.03559, bins = 41 41 41 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 4.07118 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 10.36 | 10.36 | 10.36 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 -126084.25 0 -107007.66 1528.8768 + 100 94.450495 -116016.03 0 -107007.07 2282.2685 +Loop time of 18.2886 on 1 procs for 100 steps with 32000 atoms + +Performance: 0.472 ns/day, 50.802 hours/ns, 5.468 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 18.155 | 18.155 | 18.155 | 0.0 | 99.27 +Neigh | 0.087194 | 0.087194 | 0.087194 | 0.0 | 0.48 +Comm | 0.009477 | 0.009477 | 0.009477 | 0.0 | 0.05 +Output | 6.7e-05 | 6.7e-05 | 6.7e-05 | 0.0 | 0.00 +Modify | 0.02616 | 0.02616 | 0.02616 | 0.0 | 0.14 +Other | | 0.0111 | | | 0.06 + +Nlocal: 32000.0 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 9667.00 ave 9667 max 9667 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 450192.0 ave 450192 max 450192 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 450192 +Ave neighs/atom = 14.068500 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:21 diff --git a/examples/kim/log.10Feb21.in.kim-pm-query.melt.clang.4 b/examples/kim/log.10Feb21.in.kim-pm-query.melt.clang.4 new file mode 100644 index 0000000000..f982e79425 --- /dev/null +++ b/examples/kim/log.10Feb21.in.kim-pm-query.melt.clang.4 @@ -0,0 +1,210 @@ +LAMMPS (10 Feb 2021) +# 3d Lennard-Jones melt +# +# This example requires that the KIM Portable Model (PM) +# `SW_StillingerWeber_1985_Si__MO_405512056662_005` +# is installed. This can be done with the command +# kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# Or, see `https://openkim.org/doc/obtaining-models` for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim init SW_StillingerWeber_1985_Si__MO_405512056662_005 real +#=== BEGIN kim init ========================================== +units real +neighbor 2.0 bin # Angstroms +timestep 1.0 # femtoseconds + +This model has 9 mutable parameters. + No. | Parameter name | data type | extent +----------------------------------------------------- + 1 | A | "Double" | 1 + 2 | B | "Double" | 1 + 3 | p | "Double" | 1 + 4 | q | "Double" | 1 + 5 | sigma | "Double" | 1 + 6 | gamma | "Double" | 1 + 7 | cutoff | "Double" | 1 + 8 | lambda | "Double" | 1 + 9 | costheta0 | "Double" | 1 +#=== END kim init ============================================ + +kim query a0 get_lattice_constant_cubic crystal=["fcc"] species=["Si"] units=["angstrom"] +#=== BEGIN kim-query ========================================= +variable a0 string "4.146581932902336" +#=== END kim-query =========================================== + + +lattice fcc ${a0} +lattice fcc 4.146581932902336 +Lattice spacing in x,y,z = 4.1465819 4.1465819 4.1465819 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (82.931639 82.931639 82.931639) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.001 seconds + +kim interactions Si +#=== BEGIN kim interactions ================================== +pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005 +pair_coeff * * Si +#=== END kim interactions ==================================== + + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- @Comment +{ +\documentclass{article} +\usepackage{url} +\begin{document} +This Model originally published in \cite{MO_405512056662_005a, MO_405512056662_005b} is archived in OpenKIM~\cite{MO_405512056662_005, MD_335816936951_004, tadmor:elliott:2011, elliott:tadmor:2011}. +\bibliographystyle{vancouver} +\bibliography{kimcite-MO_405512056662_005.bib} +\end{document} +} + +@Misc{MO_405512056662_005, + author = {Amit K Singh}, + title = {{S}tillinger-{W}eber potential for {S}i due to {S}tillinger and {W}eber (1985) v005}, + doi = {10.25950/c74b293f}, + howpublished = {OpenKIM, \url{https://doi.org/10.25950/c74b293f}}, + keywords = {OpenKIM, Model, MO_405512056662_005}, + publisher = {OpenKIM}, + year = 2018, +} + +@Misc{MD_335816936951_004, + author = {Mingjian Wen}, + title = {{S}tillinger-{W}eber ({SW}) {M}odel {D}river v004}, + doi = {10.25950/f3abd2d6}, + howpublished = {OpenKIM, \url{https://doi.org/10.25950/c74b293f}}, + keywords = {OpenKIM, Model Driver, MD_335816936951_004}, + publisher = {OpenKIM}, + year = 2018, +} + +@Article{tadmor:elliott:2011, + author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker}, + title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels}, + journal = {{JOM}}, + year = {2011}, + volume = {63}, + number = {7}, + pages = {17}, + doi = {10.1007/s11837-011-0102-6}, +} + +@Misc{elliott:tadmor:2011, + author = {Ryan S. Elliott and Ellad B. Tadmor}, + title = {{K}nowledgebase of {I}nteratomic {M}odels ({KIM}) Application Programming Interface ({API})}, + howpublished = {\url{https://openkim.org/kim-api}}, + publisher = {OpenKIM}, + year = 2011, + doi = {10.25950/ff8f563a}, +} + +@Article{MO_405512056662_005a, + author = {Stillinger, Frank H. and Weber, Thomas A.}, + doi = {10.1103/PhysRevB.31.5262}, + issue = {8}, + journal = {Physical Review B}, + month = {Apr}, + pages = {5262--5271}, + publisher = {American Physical Society}, + title = {Computer simulation of local order in condensed phases of silicon}, + volume = {31}, + year = {1985}, +} + +@Book{MO_405512056662_005b, + author = {Tadmor, Ellad B. and Miller, Ronald E.}, + doi = {10.1017/CBO9781139003582}, + publisher = {Cambridge University Press}, + title = {Modeling Materials: {C}ontinuum, Atomistic and Multiscale Techniques}, + year = {2011}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.07118 + ghost atom cutoff = 4.07118 + binsize = 2.03559, bins = 41 41 41 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 4.07118 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.489 | 3.489 | 3.489 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 -126084.25 0 -107007.66 1528.8768 + 100 94.450495 -116016.03 0 -107007.07 2282.2685 +Loop time of 5.00432 on 4 procs for 100 steps with 32000 atoms + +Performance: 1.727 ns/day, 13.901 hours/ns, 19.983 timesteps/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 | 4.9281 | 4.9366 | 4.9447 | 0.3 | 98.65 +Neigh | 0.02399 | 0.024135 | 0.024318 | 0.1 | 0.48 +Comm | 0.020646 | 0.029014 | 0.037515 | 4.3 | 0.58 +Output | 2.9e-05 | 3.325e-05 | 4.2e-05 | 0.0 | 0.00 +Modify | 0.008808 | 0.0088445 | 0.00888 | 0.0 | 0.18 +Other | | 0.005691 | | | 0.11 + +Nlocal: 8000.00 ave 8029 max 7968 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Nghost: 4259.00 ave 4303 max 4202 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 112548.0 ave 113091 max 111995 min +Histogram: 1 0 0 1 0 0 0 1 0 1 + +Total # of neighbors = 450192 +Ave neighs/atom = 14.068500 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:07 diff --git a/examples/kim/log.10Feb21.in.kim-pm.melt.clang.1 b/examples/kim/log.10Feb21.in.kim-pm.melt.clang.1 new file mode 100644 index 0000000000..f27f8e6d83 --- /dev/null +++ b/examples/kim/log.10Feb21.in.kim-pm.melt.clang.1 @@ -0,0 +1,204 @@ +LAMMPS (10 Feb 2021) +# 3d Lennard-Jones melt +# +# This example requires that the KIM Portable Model (PM) +# `SW_StillingerWeber_1985_Si__MO_405512056662_005` +# is installed. This can be done with the command +# kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# Or, see `https://openkim.org/doc/obtaining-models` for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim init SW_StillingerWeber_1985_Si__MO_405512056662_005 real +#=== BEGIN kim init ========================================== +units real +neighbor 2.0 bin # Angstroms +timestep 1.0 # femtoseconds + +This model has 9 mutable parameters. + No. | Parameter name | data type | extent +----------------------------------------------------- + 1 | A | "Double" | 1 + 2 | B | "Double" | 1 + 3 | p | "Double" | 1 + 4 | q | "Double" | 1 + 5 | sigma | "Double" | 1 + 6 | gamma | "Double" | 1 + 7 | cutoff | "Double" | 1 + 8 | lambda | "Double" | 1 + 9 | costheta0 | "Double" | 1 +#=== END kim init ============================================ + + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.4300000 4.4300000 4.4300000 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (88.600000 88.600000 88.600000) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.002 seconds + +kim interactions Si +#=== BEGIN kim interactions ================================== +pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005 +pair_coeff * * Si +#=== END kim interactions ==================================== + + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- @Comment +{ +\documentclass{article} +\usepackage{url} +\begin{document} +This Model originally published in \cite{MO_405512056662_005a, MO_405512056662_005b} is archived in OpenKIM~\cite{MO_405512056662_005, MD_335816936951_004, tadmor:elliott:2011, elliott:tadmor:2011}. +\bibliographystyle{vancouver} +\bibliography{kimcite-MO_405512056662_005.bib} +\end{document} +} + +@Misc{MO_405512056662_005, + author = {Amit K Singh}, + title = {{S}tillinger-{W}eber potential for {S}i due to {S}tillinger and {W}eber (1985) v005}, + doi = {10.25950/c74b293f}, + howpublished = {OpenKIM, \url{https://doi.org/10.25950/c74b293f}}, + keywords = {OpenKIM, Model, MO_405512056662_005}, + publisher = {OpenKIM}, + year = 2018, +} + +@Misc{MD_335816936951_004, + author = {Mingjian Wen}, + title = {{S}tillinger-{W}eber ({SW}) {M}odel {D}river v004}, + doi = {10.25950/f3abd2d6}, + howpublished = {OpenKIM, \url{https://doi.org/10.25950/c74b293f}}, + keywords = {OpenKIM, Model Driver, MD_335816936951_004}, + publisher = {OpenKIM}, + year = 2018, +} + +@Article{tadmor:elliott:2011, + author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker}, + title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels}, + journal = {{JOM}}, + year = {2011}, + volume = {63}, + number = {7}, + pages = {17}, + doi = {10.1007/s11837-011-0102-6}, +} + +@Misc{elliott:tadmor:2011, + author = {Ryan S. Elliott and Ellad B. Tadmor}, + title = {{K}nowledgebase of {I}nteratomic {M}odels ({KIM}) Application Programming Interface ({API})}, + howpublished = {\url{https://openkim.org/kim-api}}, + publisher = {OpenKIM}, + year = 2011, + doi = {10.25950/ff8f563a}, +} + +@Article{MO_405512056662_005a, + author = {Stillinger, Frank H. and Weber, Thomas A.}, + doi = {10.1103/PhysRevB.31.5262}, + issue = {8}, + journal = {Physical Review B}, + month = {Apr}, + pages = {5262--5271}, + publisher = {American Physical Society}, + title = {Computer simulation of local order in condensed phases of silicon}, + volume = {31}, + year = {1985}, +} + +@Book{MO_405512056662_005b, + author = {Tadmor, Ellad B. and Miller, Ronald E.}, + doi = {10.1017/CBO9781139003582}, + publisher = {Cambridge University Press}, + title = {Modeling Materials: {C}ontinuum, Atomistic and Multiscale Techniques}, + year = {2011}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.07118 + ghost atom cutoff = 4.07118 + binsize = 2.03559, bins = 44 44 44 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 4.07118 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 -85249.847 0 -66173.259 -33302.387 + 100 253.43357 -90346.68 0 -66173.441 -14888.698 +Loop time of 17.7449 on 1 procs for 100 steps with 32000 atoms + +Performance: 0.487 ns/day, 49.291 hours/ns, 5.635 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 17.64 | 17.64 | 17.64 | 0.0 | 99.41 +Neigh | 0.060149 | 0.060149 | 0.060149 | 0.0 | 0.34 +Comm | 0.008585 | 0.008585 | 0.008585 | 0.0 | 0.05 +Output | 6.3e-05 | 6.3e-05 | 6.3e-05 | 0.0 | 0.00 +Modify | 0.025324 | 0.025324 | 0.025324 | 0.0 | 0.14 +Other | | 0.01057 | | | 0.06 + +Nlocal: 32000.0 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7760.00 ave 7760 max 7760 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 402352.0 ave 402352 max 402352 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 402352 +Ave neighs/atom = 12.573500 +Neighbor list builds = 4 +Dangerous builds = 0 +Total wall time: 0:00:17 diff --git a/examples/kim/log.10Feb21.in.kim-pm.melt.clang.4 b/examples/kim/log.10Feb21.in.kim-pm.melt.clang.4 new file mode 100644 index 0000000000..2107e3f876 --- /dev/null +++ b/examples/kim/log.10Feb21.in.kim-pm.melt.clang.4 @@ -0,0 +1,204 @@ +LAMMPS (10 Feb 2021) +# 3d Lennard-Jones melt +# +# This example requires that the KIM Portable Model (PM) +# `SW_StillingerWeber_1985_Si__MO_405512056662_005` +# is installed. This can be done with the command +# kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# Or, see `https://openkim.org/doc/obtaining-models` for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim init SW_StillingerWeber_1985_Si__MO_405512056662_005 real +#=== BEGIN kim init ========================================== +units real +neighbor 2.0 bin # Angstroms +timestep 1.0 # femtoseconds + +This model has 9 mutable parameters. + No. | Parameter name | data type | extent +----------------------------------------------------- + 1 | A | "Double" | 1 + 2 | B | "Double" | 1 + 3 | p | "Double" | 1 + 4 | q | "Double" | 1 + 5 | sigma | "Double" | 1 + 6 | gamma | "Double" | 1 + 7 | cutoff | "Double" | 1 + 8 | lambda | "Double" | 1 + 9 | costheta0 | "Double" | 1 +#=== END kim init ============================================ + + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.4300000 4.4300000 4.4300000 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (88.600000 88.600000 88.600000) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.001 seconds + +kim interactions Si +#=== BEGIN kim interactions ================================== +pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005 +pair_coeff * * Si +#=== END kim interactions ==================================== + + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- @Comment +{ +\documentclass{article} +\usepackage{url} +\begin{document} +This Model originally published in \cite{MO_405512056662_005a, MO_405512056662_005b} is archived in OpenKIM~\cite{MO_405512056662_005, MD_335816936951_004, tadmor:elliott:2011, elliott:tadmor:2011}. +\bibliographystyle{vancouver} +\bibliography{kimcite-MO_405512056662_005.bib} +\end{document} +} + +@Misc{MO_405512056662_005, + author = {Amit K Singh}, + title = {{S}tillinger-{W}eber potential for {S}i due to {S}tillinger and {W}eber (1985) v005}, + doi = {10.25950/c74b293f}, + howpublished = {OpenKIM, \url{https://doi.org/10.25950/c74b293f}}, + keywords = {OpenKIM, Model, MO_405512056662_005}, + publisher = {OpenKIM}, + year = 2018, +} + +@Misc{MD_335816936951_004, + author = {Mingjian Wen}, + title = {{S}tillinger-{W}eber ({SW}) {M}odel {D}river v004}, + doi = {10.25950/f3abd2d6}, + howpublished = {OpenKIM, \url{https://doi.org/10.25950/c74b293f}}, + keywords = {OpenKIM, Model Driver, MD_335816936951_004}, + publisher = {OpenKIM}, + year = 2018, +} + +@Article{tadmor:elliott:2011, + author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker}, + title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels}, + journal = {{JOM}}, + year = {2011}, + volume = {63}, + number = {7}, + pages = {17}, + doi = {10.1007/s11837-011-0102-6}, +} + +@Misc{elliott:tadmor:2011, + author = {Ryan S. Elliott and Ellad B. Tadmor}, + title = {{K}nowledgebase of {I}nteratomic {M}odels ({KIM}) Application Programming Interface ({API})}, + howpublished = {\url{https://openkim.org/kim-api}}, + publisher = {OpenKIM}, + year = 2011, + doi = {10.25950/ff8f563a}, +} + +@Article{MO_405512056662_005a, + author = {Stillinger, Frank H. and Weber, Thomas A.}, + doi = {10.1103/PhysRevB.31.5262}, + issue = {8}, + journal = {Physical Review B}, + month = {Apr}, + pages = {5262--5271}, + publisher = {American Physical Society}, + title = {Computer simulation of local order in condensed phases of silicon}, + volume = {31}, + year = {1985}, +} + +@Book{MO_405512056662_005b, + author = {Tadmor, Ellad B. and Miller, Ronald E.}, + doi = {10.1017/CBO9781139003582}, + publisher = {Cambridge University Press}, + title = {Modeling Materials: {C}ontinuum, Atomistic and Multiscale Techniques}, + year = {2011}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.07118 + ghost atom cutoff = 4.07118 + binsize = 2.03559, bins = 44 44 44 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 4.07118 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.517 | 3.517 | 3.517 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 -85249.847 0 -66173.259 -33302.387 + 100 253.43357 -90346.68 0 -66173.441 -14888.698 +Loop time of 4.87378 on 4 procs for 100 steps with 32000 atoms + +Performance: 1.773 ns/day, 13.538 hours/ns, 20.518 timesteps/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 | 4.8075 | 4.816 | 4.8244 | 0.3 | 98.81 +Neigh | 0.015902 | 0.015996 | 0.016077 | 0.1 | 0.33 +Comm | 0.018078 | 0.026375 | 0.034752 | 4.2 | 0.54 +Output | 3e-05 | 3.5e-05 | 4.4e-05 | 0.0 | 0.00 +Modify | 0.009331 | 0.0094922 | 0.009588 | 0.1 | 0.19 +Other | | 0.005919 | | | 0.12 + +Nlocal: 8000.00 ave 8014 max 7988 min +Histogram: 1 1 0 0 0 0 1 0 0 1 +Nghost: 3374.75 ave 3389 max 3361 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 100588.0 ave 100856 max 100392 min +Histogram: 1 0 1 0 1 0 0 0 0 1 + +Total # of neighbors = 402352 +Ave neighs/atom = 12.573500 +Neighbor list builds = 4 +Dangerous builds = 0 +Total wall time: 0:00:04 diff --git a/examples/kim/log.10Feb21.in.kim-query.clang.1 b/examples/kim/log.10Feb21.in.kim-query.clang.1 new file mode 100644 index 0000000000..01fc8cd7dd --- /dev/null +++ b/examples/kim/log.10Feb21.in.kim-query.clang.1 @@ -0,0 +1,655 @@ +LAMMPS (10 Feb 2021) +# kim query example +# +# Requirement: +# +# This example requires LAMMPS is built with KIM package. A requirement for +# the KIM package, is the KIM API library that must be downloaded from the +# OpenKIM website and installed before LAMMPS is compiled. The 'kim query' +# command requires the libcurl library to be installed. See the +# `https://lammps.sandia.gov/doc/Build_extras.html#kim` doc page for further +# details +# +# This example requires that the KIM Models +# `EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005` +# and +# `EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000` +# are installed. +# +# This can be done with the commands +# `kim-api-collections-management install user `EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005` +# `kim-api-collections-management install user `EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000` +# +# If these commands do not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# Or, see https://openkim.org/doc/obtaining-models for alternative options. +# + +# ----------------------------------------------- +# Get an equilibrium fcc crystal lattice constant +# ----------------------------------------------- +kim init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal +#=== BEGIN kim init ========================================== +units metal +neighbor 2.0 bin # Angstroms +timestep 1.0e-3 # picoseconds + +This model has 6 mutable parameters. + No. | Parameter name | data type | extent +----------------------------------------------------- + 1 | cutoff | "Double" | 1 + 2 | deltaRho | "Double" | 1 + 3 | deltaR | "Double" | 1 + 4 | embeddingData | "Double" | 500 + 5 | rPhiData | "Double" | 500 + 6 | densityData | "Double" | 500 +#=== END kim init ============================================ + +kim query latconst_1 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] +#=== BEGIN kim-query ========================================= +variable latconst_1 string "4.032082033157349" +#=== END kim-query =========================================== + +print "FCC lattice constant (EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005) = ${latconst_1}" +FCC lattice constant (EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005) = 4.032082033157349 +# Get the lattice contant from a different model +kim query latconst_2 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005] +#=== BEGIN kim-query ========================================= +variable latconst_2 string "4.024845376610756" +#=== END kim-query =========================================== + +print "FCC lattice constant (EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005) = ${latconst_2}" +FCC lattice constant (EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005) = 4.024845376610756 +clear + + +# ----------------------------------------------- +# Get an equilibrium fcc crystal lattice constant +# ----------------------------------------------- +kim query latconst_1 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005] +#=== BEGIN kim-query ========================================= +variable latconst_1 string "4.032082033157349" +#=== END kim-query =========================================== + +kim query latconst_2 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005] +#=== BEGIN kim-query ========================================= +variable latconst_2 string "4.024845376610756" +#=== END kim-query =========================================== + +print "FCC lattice constant (EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005) = ${latconst_1}" +FCC lattice constant (EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005) = 4.032082033157349 +print "FCC lattice constant (EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005) = ${latconst_2}" +FCC lattice constant (EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005) = 4.024845376610756 +clear + + +# ----------------------------------------------- +# Get an equilibrium hcp crystal lattice constant +# ----------------------------------------------- +kim init EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000 metal +#=== BEGIN kim init ========================================== +units metal +neighbor 2.0 bin # Angstroms +timestep 1.0e-3 # picoseconds + +This model has 6 mutable parameters. + No. | Parameter name | data type | extent +----------------------------------------------------- + 1 | cutoff | "Double" | 1 + 2 | deltaRho | "Double" | 1 + 3 | deltaR | "Double" | 1 + 4 | embeddingData | "Double" | 10000 + 5 | rPhiData | "Double" | 10000 + 6 | densityData | "Double" | 10000 +#=== END kim init ============================================ + +kim query latconst split get_lattice_constant_hexagonal crystal=["hcp"] species=["Zr"] units=["angstrom"] +#=== BEGIN kim-query ========================================= +variable latconst_1 string 3.234055244384789 +variable latconst_2 string 5.167650199630013 +#=== END kim-query =========================================== + +print "HCP lattice constants = ${latconst_1}, ${latconst_2}" +HCP lattice constants = 3.234055244384789, 5.167650199630013 +clear + + +# ----------------------------------------------- +# Query for KIM models from openkim.org +# Get all the EAM models that support Al +# ----------------------------------------------- +kim query model index get_available_models species=[Al] potential_type=[eam] +#=== BEGIN kim-query ========================================= +variable model index "EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_002" "EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005" "EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005" "EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005" "EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000" "EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000" "EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005" "EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000" "EAM_Dynamo_LiuErcolessiAdams_2004_Al__MO_051157671505_000" "EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000" "EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_000" "EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005" "EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000" "EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005" "EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005" "EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_005" "EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005" "EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005" "EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005" "EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000" "EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000" "EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000" "EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005" "EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005" "EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005" "EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000" "EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al__MO_060567868558_000" "EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005" "EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000" "EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_005" "EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005" "EAM_ErcolessiAdams_1994_Al__MO_324507536345_003" "EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003" "EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003" "EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003" "EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_002" "EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_002" "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001" "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001" +#=== END kim-query =========================================== + +label model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_002] +#=== BEGIN kim-query ========================================= +variable latconst string "4.032082748413087" +#=== END kim-query =========================================== + +print "FCC lattice constant (${model}) = ${latconst}" +FCC lattice constant (EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_002) = 4.032082748413087 +next model +jump SELF model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005] +#=== BEGIN kim-query ========================================= +variable latconst string "4.050000071525574" +#=== END kim-query =========================================== + +print "FCC lattice constant (${model}) = ${latconst}" +FCC lattice constant (EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005) = 4.050000071525574 +next model +jump SELF model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005] +#=== BEGIN kim-query ========================================= +variable latconst string "4.049763545393944" +#=== END kim-query =========================================== + +print "FCC lattice constant (${model}) = ${latconst}" +FCC lattice constant (EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005) = 4.049763545393944 +next model +jump SELF model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005] +#=== BEGIN kim-query ========================================= +variable latconst string "4.032082033157349" +#=== END kim-query =========================================== + +print "FCC lattice constant (${model}) = ${latconst}" +FCC lattice constant (EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005) = 4.032082033157349 +next model +jump SELF model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000] +#=== BEGIN kim-query ========================================= +variable latconst string "3.869337007403374" +#=== END kim-query =========================================== + +print "FCC lattice constant (${model}) = ${latconst}" +FCC lattice constant (EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000) = 3.869337007403374 +next model +jump SELF model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000] +#=== BEGIN kim-query ========================================= +variable latconst string "3.987558534741402" +#=== END kim-query =========================================== + +print "FCC lattice constant (${model}) = ${latconst}" +FCC lattice constant (EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000) = 3.987558534741402 +next model +jump SELF model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005] +#=== BEGIN kim-query ========================================= +variable latconst string "4.031036108732224" +#=== END kim-query =========================================== + +print "FCC lattice constant (${model}) = ${latconst}" +FCC lattice constant (EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005) = 4.031036108732224 +next model +jump SELF model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000] +#=== BEGIN kim-query ========================================= +variable latconst string "4.03203821182251" +#=== END kim-query =========================================== + +print "FCC lattice constant (${model}) = ${latconst}" +FCC lattice constant (EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000) = 4.03203821182251 +next model +jump SELF model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_LiuErcolessiAdams_2004_Al__MO_051157671505_000] +#=== BEGIN kim-query ========================================= +variable latconst string "9.5" +#=== END kim-query =========================================== + +print "FCC lattice constant (${model}) = ${latconst}" +FCC lattice constant (EAM_Dynamo_LiuErcolessiAdams_2004_Al__MO_051157671505_000) = 9.5 +next model +jump SELF model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000] +#=== BEGIN kim-query ========================================= +variable latconst string "4.032073378562927" +#=== END kim-query =========================================== + +print "FCC lattice constant (${model}) = ${latconst}" +FCC lattice constant (EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000) = 4.032073378562927 +next model +jump SELF model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_000] +#=== BEGIN kim-query ========================================= +variable latconst string "8.5" +#=== END kim-query =========================================== + +print "FCC lattice constant (${model}) = ${latconst}" +FCC lattice constant (EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_000) = 8.5 +next model +jump SELF model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005] +#=== BEGIN kim-query ========================================= +variable latconst string "4.045270472764969" +#=== END kim-query =========================================== + +print "FCC lattice constant (${model}) = ${latconst}" +FCC lattice constant (EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005) = 4.045270472764969 +next model +jump SELF model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000] +#=== BEGIN kim-query ========================================= +variable latconst string "4.040926471352577" +#=== END kim-query =========================================== + +print "FCC lattice constant (${model}) = ${latconst}" +FCC lattice constant (EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000) = 4.040926471352577 +next model +jump SELF model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005] +#=== BEGIN kim-query ========================================= +variable latconst string "4.045259781181811" +#=== END kim-query =========================================== + +print "FCC lattice constant (${model}) = ${latconst}" +FCC lattice constant (EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005) = 4.045259781181811 +next model +jump SELF model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005] +#=== BEGIN kim-query ========================================= +variable latconst string "4.03330184519291" +#=== END kim-query =========================================== + +print "FCC lattice constant (${model}) = ${latconst}" +FCC lattice constant (EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005) = 4.03330184519291 +next model +jump SELF model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_005] +#=== BEGIN kim-query ========================================= +variable latconst string "4.050004702806472" +#=== END kim-query =========================================== + +print "FCC lattice constant (${model}) = ${latconst}" +FCC lattice constant (EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_005) = 4.050004702806472 +next model +jump SELF model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005] +#=== BEGIN kim-query ========================================= +variable latconst string "4.051526293158533" +#=== END kim-query =========================================== + +print "FCC lattice constant (${model}) = ${latconst}" +FCC lattice constant (EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005) = 4.051526293158533 +next model +jump SELF model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005] +#=== BEGIN kim-query ========================================= +variable latconst string "4.049999862909317" +#=== END kim-query =========================================== + +print "FCC lattice constant (${model}) = ${latconst}" +FCC lattice constant (EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005) = 4.049999862909317 +next model +jump SELF model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005] +#=== BEGIN kim-query ========================================= +variable latconst string "4.050000071525574" +#=== END kim-query =========================================== + +print "FCC lattice constant (${model}) = ${latconst}" +FCC lattice constant (EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005) = 4.050000071525574 +next model +jump SELF model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000] +#=== BEGIN kim-query ========================================= +variable latconst string "4.05000014603138" +#=== END kim-query =========================================== + +print "FCC lattice constant (${model}) = ${latconst}" +FCC lattice constant (EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000) = 4.05000014603138 +next model +jump SELF model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000] +#=== BEGIN kim-query ========================================= +variable latconst string "4.05000014603138" +#=== END kim-query =========================================== + +print "FCC lattice constant (${model}) = ${latconst}" +FCC lattice constant (EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000) = 4.05000014603138 +next model +jump SELF model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000] +#=== BEGIN kim-query ========================================= +variable latconst string "4.210718545317654" +#=== END kim-query =========================================== + +print "FCC lattice constant (${model}) = ${latconst}" +FCC lattice constant (EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000) = 4.210718545317654 +next model +jump SELF model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005] +#=== BEGIN kim-query ========================================= +variable latconst string "4.050010219216347" +#=== END kim-query =========================================== + +print "FCC lattice constant (${model}) = ${latconst}" +FCC lattice constant (EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005) = 4.050010219216347 +next model +jump SELF model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005] +#=== BEGIN kim-query ========================================= +variable latconst string "4.049696564674378" +#=== END kim-query =========================================== + +print "FCC lattice constant (${model}) = ${latconst}" +FCC lattice constant (EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005) = 4.049696564674378 +next model +jump SELF model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005] +#=== BEGIN kim-query ========================================= +variable latconst string "4.024845376610756" +#=== END kim-query =========================================== + +print "FCC lattice constant (${model}) = ${latconst}" +FCC lattice constant (EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005) = 4.024845376610756 +next model +jump SELF model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000] +#=== BEGIN kim-query ========================================= +variable latconst string "4.031999975442885" +#=== END kim-query =========================================== + +print "FCC lattice constant (${model}) = ${latconst}" +FCC lattice constant (EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000) = 4.031999975442885 +next model +jump SELF model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al__MO_060567868558_000] +#=== BEGIN kim-query ========================================= +variable latconst string "4.050199627876282" +#=== END kim-query =========================================== + +print "FCC lattice constant (${model}) = ${latconst}" +FCC lattice constant (EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al__MO_060567868558_000) = 4.050199627876282 +next model +jump SELF model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005] +#=== BEGIN kim-query ========================================= +variable latconst string "4.050180745124819" +#=== END kim-query =========================================== + +print "FCC lattice constant (${model}) = ${latconst}" +FCC lattice constant (EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005) = 4.050180745124819 +next model +jump SELF model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000] +#=== BEGIN kim-query ========================================= +variable latconst string "4.081654928624631" +#=== END kim-query =========================================== + +print "FCC lattice constant (${model}) = ${latconst}" +FCC lattice constant (EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000) = 4.081654928624631 +next model +jump SELF model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_005] +#=== BEGIN kim-query ========================================= +variable latconst string "4.050000011920929" +#=== END kim-query =========================================== + +print "FCC lattice constant (${model}) = ${latconst}" +FCC lattice constant (EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_005) = 4.050000011920929 +next model +jump SELF model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005] +#=== BEGIN kim-query ========================================= +variable latconst string "4.049999445676804" +#=== END kim-query =========================================== + +print "FCC lattice constant (${model}) = ${latconst}" +FCC lattice constant (EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005) = 4.049999445676804 +next model +jump SELF model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_ErcolessiAdams_1994_Al__MO_324507536345_003] +#=== BEGIN kim-query ========================================= +variable latconst string "4.032082714140415" +#=== END kim-query =========================================== + +print "FCC lattice constant (${model}) = ${latconst}" +FCC lattice constant (EAM_ErcolessiAdams_1994_Al__MO_324507536345_003) = 4.032082714140415 +next model +jump SELF model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003] +#=== BEGIN kim-query ========================================= +variable latconst string "4.128871455788613" +#=== END kim-query =========================================== + +print "FCC lattice constant (${model}) = ${latconst}" +FCC lattice constant (EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003) = 4.128871455788613 +next model +jump SELF model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003] +#=== BEGIN kim-query ========================================= +variable latconst string "4.073718130588532" +#=== END kim-query =========================================== + +print "FCC lattice constant (${model}) = ${latconst}" +FCC lattice constant (EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003) = 4.073718130588532 +next model +jump SELF model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003] +#=== BEGIN kim-query ========================================= +variable latconst string "4.210700303316115" +#=== END kim-query =========================================== + +print "FCC lattice constant (${model}) = ${latconst}" +FCC lattice constant (EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003) = 4.210700303316115 +next model +jump SELF model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_002] +#=== BEGIN kim-query ========================================= +variable latconst string "4.032082897424699" +#=== END kim-query =========================================== + +print "FCC lattice constant (${model}) = ${latconst}" +FCC lattice constant (EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_002) = 4.032082897424699 +next model +jump SELF model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_002] +#=== BEGIN kim-query ========================================= +variable latconst string "4.03208246231079" +#=== END kim-query =========================================== + +print "FCC lattice constant (${model}) = ${latconst}" +FCC lattice constant (EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_002) = 4.03208246231079 +next model +jump SELF model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001] +#=== BEGIN kim-query ========================================= +variable latconst string "3.994616635143757" +#=== END kim-query =========================================== + +print "FCC lattice constant (${model}) = ${latconst}" +FCC lattice constant (EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001) = 3.994616635143757 +next model +jump SELF model_loop +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] +kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001] +#=== BEGIN kim-query ========================================= +variable latconst string "3.994608342647553" +#=== END kim-query =========================================== + +print "FCC lattice constant (${model}) = ${latconst}" +FCC lattice constant (EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001) = 3.994608342647553 +next model +jump SELF model_loop +clear + + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- @Comment +{ +\documentclass{article} +\usepackage{url} +\begin{document} +This Model originally published in \cite{MO_123629422045_005a} is archived in OpenKIM~\cite{MO_123629422045_005, MD_120291908751_005, tadmor:elliott:2011, elliott:tadmor:2011}. +\bibliographystyle{vancouver} +\bibliography{kimcite-MO_123629422045_005.bib} +\end{document} +} + +@Misc{MO_123629422045_005, + author = {Ryan S. Elliott}, + title = {{EAM} potential ({LAMMPS} cubic hermite tabulation) for {A}l developed by {E}rcolessi and {A}dams (1994) v005}, + doi = {10.25950/7cd2a6ab}, + howpublished = {OpenKIM, \url{https://doi.org/10.25950/7cd2a6ab}}, + keywords = {OpenKIM, Model, MO_123629422045_005}, + publisher = {OpenKIM}, + year = 2018, +} + +@Misc{MD_120291908751_005, + author = {Ryan S. Elliott}, + title = {{EAM} {M}odel {D}river for tabulated potentials with cubic {H}ermite spline interpolation as used in {LAMMPS} v005}, + doi = {10.25950/68defa36}, + howpublished = {OpenKIM, \url{https://doi.org/10.25950/7cd2a6ab}}, + keywords = {OpenKIM, Model Driver, MD_120291908751_005}, + publisher = {OpenKIM}, + year = 2018, +} + +@Article{tadmor:elliott:2011, + author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker}, + title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels}, + journal = {{JOM}}, + year = {2011}, + volume = {63}, + number = {7}, + pages = {17}, + doi = {10.1007/s11837-011-0102-6}, +} + +@Misc{elliott:tadmor:2011, + author = {Ryan S. Elliott and Ellad B. Tadmor}, + title = {{K}nowledgebase of {I}nteratomic {M}odels ({KIM}) Application Programming Interface ({API})}, + howpublished = {\url{https://openkim.org/kim-api}}, + publisher = {OpenKIM}, + year = 2011, + doi = {10.25950/ff8f563a}, +} + +@Article{MO_123629422045_005a, + author = {F. Ercolessi and J. B. Adams}, + doi = {10.1209/0295-5075/26/8/005}, + journal = {Europhysics Letters}, + number = {8}, + pages = {583}, + title = {Interatomic Potentials from First-Principles Calculations: {T}he Force-Matching Method}, + volume = {26}, + year = {1994}, +} +- @Comment +{ +\documentclass{article} +\usepackage{url} +\begin{document} +This Model originally published in \cite{MO_004835508849_000a} is archived in OpenKIM~\cite{MO_004835508849_000, MD_120291908751_005, tadmor:elliott:2011, elliott:tadmor:2011}. +\bibliographystyle{vancouver} +\bibliography{kimcite-MO_004835508849_000.bib} +\end{document} +} + +@Misc{MO_004835508849_000, + author = {Ellad Tadmor}, + title = {{F}innis-{S}inclair potential ({LAMMPS} cubic hermite tabulation) for {Z}r developed by {M}endelev and {A}ckland (2007); version 3 refitted for radiation studies v000}, + doi = {10.25950/7b7b5ab5}, + howpublished = {OpenKIM, \url{https://doi.org/10.25950/7b7b5ab5}}, + keywords = {OpenKIM, Model, MO_004835508849_000}, + publisher = {OpenKIM}, + year = 2018, +} + +@Misc{MD_120291908751_005, + author = {Ryan S. Elliott}, + title = {{EAM} {M}odel {D}river for tabulated potentials with cubic {H}ermite spline interpolation as used in {LAMMPS} v005}, + doi = {10.25950/68defa36}, + howpublished = {OpenKIM, \url{https://doi.org/10.25950/7b7b5ab5}}, + keywords = {OpenKIM, Model Driver, MD_120291908751_005}, + publisher = {OpenKIM}, + year = 2018, +} + +@Article{tadmor:elliott:2011, + author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker}, + title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels}, + journal = {{JOM}}, + year = {2011}, + volume = {63}, + number = {7}, + pages = {17}, + doi = {10.1007/s11837-011-0102-6}, +} + +@Misc{elliott:tadmor:2011, + author = {Ryan S. Elliott and Ellad B. Tadmor}, + title = {{K}nowledgebase of {I}nteratomic {M}odels ({KIM}) Application Programming Interface ({API})}, + howpublished = {\url{https://openkim.org/kim-api}}, + publisher = {OpenKIM}, + year = 2011, + doi = {10.25950/ff8f563a}, +} + +@Article{MO_004835508849_000a, + author = {Mendelev, M. I. and Ackland, G. J.}, + doi = {10.1080/09500830701191393}, + journal = {Philosophical Magazine Letters}, + number = {5}, + pages = {349-359}, + title = {Development of an interatomic potential for the simulation of phase transformations in zirconium}, + volume = {87}, + year = {2007}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Total wall time: 0:01:58 diff --git a/examples/kim/log.10Feb21.in.kim-sm.melt.clang.1 b/examples/kim/log.10Feb21.in.kim-sm.melt.clang.1 new file mode 100644 index 0000000000..bb00b7fec4 --- /dev/null +++ b/examples/kim/log.10Feb21.in.kim-sm.melt.clang.1 @@ -0,0 +1,208 @@ +LAMMPS (10 Feb 2021) +# 3d Lennard-Jones melt +# +# This example requires that the KIM Simulator Model (PM) +# `Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000` +# is installed. This can be done with the command +# kim-api-collections-management install user Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# See `https://openkim.org/doc/obtaining-models` for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real +#=== BEGIN kim init ========================================== +# Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 +# For Simulator : LAMMPS 28 Feb 2019 +# Running on : LAMMPS 10 Feb 2021 +# +units real +neighbor 2.0 bin # Angstroms +timestep 1.0 # femtoseconds +atom_style charge +neigh_modify one 4000 +#=== END kim init ============================================ + + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.4300000 4.4300000 4.4300000 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (88.600000 88.600000 88.600000) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.003 seconds + +kim interactions O +#=== BEGIN kim interactions ================================== +variable kim_periodic equal 1 +pair_style reax/c /var/tmp/kim-shared-library-parameter-file-directory-pgBW45WFK0TI/lmp_control safezone 2.0 mincap 100 +pair_coeff * * /var/tmp/kim-shared-library-parameter-file-directory-pgBW45WFK0TI/ffield.reax.rdx O +Reading potential file /var/tmp/kim-shared-library-parameter-file-directory-pgBW45WFK0TI/ffield.reax.rdx with DATE: 2010-02-19 +fix reaxqeq all qeq/reax 1 0.0 10.0 1.0e-6 /var/tmp/kim-shared-library-parameter-file-directory-pgBW45WFK0TI/param.qeq +#=== END kim interactions ==================================== + + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- @Comment +{ +\documentclass{article} +\usepackage{url} +\begin{document} +This Simulator Model originally published in \cite{SM_107643900657_000a} is archived in OpenKIM~\cite{SM_107643900657_000, tadmor:elliott:2011, elliott:tadmor:2011}. +\bibliographystyle{vancouver} +\bibliography{kimcite-SM_107643900657_000.bib} +\end{document} +} + +@Misc{SM_107643900657_000, + author = {Ellad Tadmor}, + title = {{LAMMPS} {R}eax{FF} potential for {RDX} ({C}-{H}-{N}-{O}) systems developed by {S}trachan et al. (2003) v000}, + doi = {10.25950/acd3fc89}, + howpublished = {OpenKIM, \url{https://doi.org/10.25950/acd3fc89}}, + keywords = {OpenKIM, Simulator Model, SM_107643900657_000}, + publisher = {OpenKIM}, + year = 2019, +} + +@Article{tadmor:elliott:2011, + author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker}, + title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels}, + journal = {{JOM}}, + year = {2011}, + volume = {63}, + number = {7}, + pages = {17}, + doi = {10.1007/s11837-011-0102-6}, +} + +@Misc{elliott:tadmor:2011, + author = {Ryan S. Elliott and Ellad B. Tadmor}, + title = {{K}nowledgebase of {I}nteratomic {M}odels ({KIM}) Application Programming Interface ({API})}, + howpublished = {\url{https://openkim.org/kim-api}}, + publisher = {OpenKIM}, + year = 2011, + doi = {10.25950/ff8f563a}, +} + +@Article{SM_107643900657_000a, + author = {Strachan, Alejandro and van Duin, Adri C. T. and Chakraborty, Debashis and Dasgupta, Siddharth and Goddard, William A.}, + doi = {10.1103/PhysRevLett.91.098301}, + issue = {9}, + journal = {Physical Review Letters}, + month = {Aug}, + numpages = {4}, + pages = {098301}, + publisher = {American Physical Society}, + title = {Shock Waves in High-Energy Materials: {T}he Initial Chemical Events in Nitramine {RDX}}, + volume = {91}, + year = {2003}, +} +- pair reax/c command: + +@Article{Aktulga12, + author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, + title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + pages = {245--259} +} + +- fix qeq/reax command: + +@Article{Aktulga12, + author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, + title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 4000, page size: 100000 + master list distance cutoff = 10.3 + ghost atom cutoff = 10.3 + binsize = 5.15, bins = 18 18 18 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 1803.0 | 1803.0 | 1803.0 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 -39091.147 0 -20014.559 19501.107 + 100 63.198252 -26042.062 0 -20014.027 21497.661 +Loop time of 40.2545 on 1 procs for 100 steps with 32000 atoms + +Performance: 0.215 ns/day, 111.818 hours/ns, 2.484 timesteps/s +99.1% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 24.364 | 24.364 | 24.364 | 0.0 | 60.52 +Neigh | 0.4185 | 0.4185 | 0.4185 | 0.0 | 1.04 +Comm | 0.022045 | 0.022045 | 0.022045 | 0.0 | 0.05 +Output | 6.6e-05 | 6.6e-05 | 6.6e-05 | 0.0 | 0.00 +Modify | 15.438 | 15.438 | 15.438 | 0.0 | 38.35 +Other | | 0.01285 | | | 0.03 + +Nlocal: 32000.0 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 26825.0 ave 26825 max 26825 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3.73924e+06 ave 3.73924e+06 max 3.73924e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3739236 +Ave neighs/atom = 116.85112 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:41 diff --git a/examples/kim/log.10Feb21.in.kim-sm.melt.clang.4 b/examples/kim/log.10Feb21.in.kim-sm.melt.clang.4 new file mode 100644 index 0000000000..90c8adc6b0 --- /dev/null +++ b/examples/kim/log.10Feb21.in.kim-sm.melt.clang.4 @@ -0,0 +1,208 @@ +LAMMPS (10 Feb 2021) +# 3d Lennard-Jones melt +# +# This example requires that the KIM Simulator Model (PM) +# `Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000` +# is installed. This can be done with the command +# kim-api-collections-management install user Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# See `https://openkim.org/doc/obtaining-models` for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real +#=== BEGIN kim init ========================================== +# Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 +# For Simulator : LAMMPS 28 Feb 2019 +# Running on : LAMMPS 10 Feb 2021 +# +units real +neighbor 2.0 bin # Angstroms +timestep 1.0 # femtoseconds +atom_style charge +neigh_modify one 4000 +#=== END kim init ============================================ + + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.4300000 4.4300000 4.4300000 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (88.600000 88.600000 88.600000) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.001 seconds + +kim interactions O +#=== BEGIN kim interactions ================================== +variable kim_periodic equal 1 +pair_style reax/c /var/tmp/kim-shared-library-parameter-file-directory-zYQfH0ms5WSw/lmp_control safezone 2.0 mincap 100 +pair_coeff * * /var/tmp/kim-shared-library-parameter-file-directory-zYQfH0ms5WSw/ffield.reax.rdx O +Reading potential file /var/tmp/kim-shared-library-parameter-file-directory-zYQfH0ms5WSw/ffield.reax.rdx with DATE: 2010-02-19 +fix reaxqeq all qeq/reax 1 0.0 10.0 1.0e-6 /var/tmp/kim-shared-library-parameter-file-directory-zYQfH0ms5WSw/param.qeq +#=== END kim interactions ==================================== + + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- @Comment +{ +\documentclass{article} +\usepackage{url} +\begin{document} +This Simulator Model originally published in \cite{SM_107643900657_000a} is archived in OpenKIM~\cite{SM_107643900657_000, tadmor:elliott:2011, elliott:tadmor:2011}. +\bibliographystyle{vancouver} +\bibliography{kimcite-SM_107643900657_000.bib} +\end{document} +} + +@Misc{SM_107643900657_000, + author = {Ellad Tadmor}, + title = {{LAMMPS} {R}eax{FF} potential for {RDX} ({C}-{H}-{N}-{O}) systems developed by {S}trachan et al. (2003) v000}, + doi = {10.25950/acd3fc89}, + howpublished = {OpenKIM, \url{https://doi.org/10.25950/acd3fc89}}, + keywords = {OpenKIM, Simulator Model, SM_107643900657_000}, + publisher = {OpenKIM}, + year = 2019, +} + +@Article{tadmor:elliott:2011, + author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker}, + title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels}, + journal = {{JOM}}, + year = {2011}, + volume = {63}, + number = {7}, + pages = {17}, + doi = {10.1007/s11837-011-0102-6}, +} + +@Misc{elliott:tadmor:2011, + author = {Ryan S. Elliott and Ellad B. Tadmor}, + title = {{K}nowledgebase of {I}nteratomic {M}odels ({KIM}) Application Programming Interface ({API})}, + howpublished = {\url{https://openkim.org/kim-api}}, + publisher = {OpenKIM}, + year = 2011, + doi = {10.25950/ff8f563a}, +} + +@Article{SM_107643900657_000a, + author = {Strachan, Alejandro and van Duin, Adri C. T. and Chakraborty, Debashis and Dasgupta, Siddharth and Goddard, William A.}, + doi = {10.1103/PhysRevLett.91.098301}, + issue = {9}, + journal = {Physical Review Letters}, + month = {Aug}, + numpages = {4}, + pages = {098301}, + publisher = {American Physical Society}, + title = {Shock Waves in High-Energy Materials: {T}he Initial Chemical Events in Nitramine {RDX}}, + volume = {91}, + year = {2003}, +} +- pair reax/c command: + +@Article{Aktulga12, + author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, + title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + pages = {245--259} +} + +- fix qeq/reax command: + +@Article{Aktulga12, + author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, + title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 4000, page size: 100000 + master list distance cutoff = 10.3 + ghost atom cutoff = 10.3 + binsize = 5.15, bins = 18 18 18 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 630.2 | 630.2 | 630.2 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 -39091.147 0 -20014.559 19501.107 + 100 63.198252 -26042.062 0 -20014.027 21497.661 +Loop time of 15.049 on 4 procs for 100 steps with 32000 atoms + +Performance: 0.574 ns/day, 41.803 hours/ns, 6.645 timesteps/s +99.0% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 9.8158 | 9.8159 | 9.8161 | 0.0 | 65.23 +Neigh | 0.17685 | 0.17759 | 0.17832 | 0.1 | 1.18 +Comm | 0.028692 | 0.028847 | 0.028942 | 0.1 | 0.19 +Output | 2.5e-05 | 3.575e-05 | 4.6e-05 | 0.0 | 0.00 +Modify | 5.0171 | 5.0179 | 5.0186 | 0.0 | 33.34 +Other | | 0.008715 | | | 0.06 + +Nlocal: 8000.00 ave 8010 max 7993 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Nghost: 12605.0 ave 12612 max 12595 min +Histogram: 1 0 0 0 1 0 0 0 0 2 +Neighs: 1.00097e+06 ave 1.00187e+06 max 1.0006e+06 min +Histogram: 2 1 0 0 0 0 0 0 0 1 + +Total # of neighbors = 4003876 +Ave neighs/atom = 125.12113 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:15 diff --git a/examples/kim/log.10Feb21.in.lammps.melt.clang.1 b/examples/kim/log.10Feb21.in.lammps.melt.clang.1 new file mode 100644 index 0000000000..eb2922f413 --- /dev/null +++ b/examples/kim/log.10Feb21.in.lammps.melt.clang.1 @@ -0,0 +1,88 @@ +LAMMPS (10 Feb 2021) +# 3d Lennard-Jones melt + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +units real + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.4300000 4.4300000 4.4300000 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (88.600000 88.600000 88.600000) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.002 seconds + +pair_style lj/cut 8.1500 +pair_coeff 1 1 0.0104 3.4000 + +#pair_style kim LennardJones_Ar +#pair_coeff * * Ar + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.45 + ghost atom cutoff = 8.45 + binsize = 4.225, bins = 21 21 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 19.23 | 19.23 | 19.23 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 6290.8194 0 25367.408 6750.7421 + 100 98.747096 15900.676 0 25319.465 10184.453 +Loop time of 1.92822 on 1 procs for 100 steps with 32000 atoms + +Performance: 4.481 ns/day, 5.356 hours/ns, 51.861 timesteps/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.7377 | 1.7377 | 1.7377 | 0.0 | 90.12 +Neigh | 0.14234 | 0.14234 | 0.14234 | 0.0 | 7.38 +Comm | 0.011694 | 0.011694 | 0.011694 | 0.0 | 0.61 +Output | 6.7e-05 | 6.7e-05 | 6.7e-05 | 0.0 | 0.00 +Modify | 0.02476 | 0.02476 | 0.02476 | 0.0 | 1.28 +Other | | 0.01163 | | | 0.60 + +Nlocal: 32000.0 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 19911.0 ave 19911 max 19911 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.96027e+06 ave 1.96027e+06 max 1.96027e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1960266 +Ave neighs/atom = 61.258313 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/kim/log.10Feb21.in.lammps.melt.clang.4 b/examples/kim/log.10Feb21.in.lammps.melt.clang.4 new file mode 100644 index 0000000000..b8751c4e41 --- /dev/null +++ b/examples/kim/log.10Feb21.in.lammps.melt.clang.4 @@ -0,0 +1,88 @@ +LAMMPS (10 Feb 2021) +# 3d Lennard-Jones melt + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +units real + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.4300000 4.4300000 4.4300000 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (88.600000 88.600000 88.600000) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.001 seconds + +pair_style lj/cut 8.1500 +pair_coeff 1 1 0.0104 3.4000 + +#pair_style kim LennardJones_Ar +#pair_coeff * * Ar + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.45 + ghost atom cutoff = 8.45 + binsize = 4.225, bins = 21 21 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.633 | 7.633 | 7.633 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 6290.8194 0 25367.408 6750.7421 + 100 98.747096 15900.676 0 25319.465 10184.453 +Loop time of 0.561006 on 4 procs for 100 steps with 32000 atoms + +Performance: 15.401 ns/day, 1.558 hours/ns, 178.251 timesteps/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 | 0.48486 | 0.48676 | 0.48817 | 0.2 | 86.77 +Neigh | 0.040698 | 0.04091 | 0.041066 | 0.1 | 7.29 +Comm | 0.016616 | 0.01811 | 0.0202 | 1.1 | 3.23 +Output | 3e-05 | 3.575e-05 | 4.7e-05 | 0.0 | 0.01 +Modify | 0.008934 | 0.009025 | 0.009142 | 0.1 | 1.61 +Other | | 0.006161 | | | 1.10 + +Nlocal: 8000.00 ave 8012 max 7989 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Nghost: 9131.00 ave 9142 max 9119 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 490066.0 ave 491443 max 489273 min +Histogram: 2 0 0 0 1 0 0 0 0 1 + +Total # of neighbors = 1960266 +Ave neighs/atom = 61.258313 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:00 From a73f6f58ad75b9d68b1c13863ace10aef7d5bc71 Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Mon, 15 Feb 2021 13:12:40 -0600 Subject: [PATCH 129/731] Extra check to prevent illegal neighbor request esp, in unit conversion mode --- src/KIM/pair_kim.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp index 2f1fb9da3e..5fa93b09d0 100644 --- a/src/KIM/pair_kim.cpp +++ b/src/KIM/pair_kim.cpp @@ -601,6 +601,8 @@ void PairKIM::init_style() // set cutoff neighbor->requests[irequest]->cut = 1; + if (kim_cutoff_values[i] <= neighbor->skin) + error->all(FLERR,"Illegal neighbor request (force cutoff <= skin)"); neighbor->requests[irequest]->cutoff = kim_cutoff_values[i] + neighbor->skin; } From 21a60235eb4c604a1645562b588b956b5ada543f Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Tue, 16 Feb 2021 13:57:55 -0600 Subject: [PATCH 130/731] Fix a wrong indexing for optional explicit argument --- src/KIM/kim_param.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KIM/kim_param.cpp b/src/KIM/kim_param.cpp index 1ebbed62f6..161e8c9fc2 100644 --- a/src/KIM/kim_param.cpp +++ b/src/KIM/kim_param.cpp @@ -367,7 +367,7 @@ void KimParam::command(int narg, char **arg) varsname.resize(1); varsname[0] = varname; // Default explicit (optional) formatarg - } else if (i - 1 + nvars < narg) { + } else if (i - 1 + nvars - 1 < narg) { varsname.resize(nvars); --i; for (int j = 0; j < nvars; ++j, ++i) varsname[j] = arg[i]; From c139adf95be4866be30a571d99b61082ee3ecc5a Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Tue, 16 Feb 2021 15:12:56 -0600 Subject: [PATCH 131/731] Fix the index for get argument and correct the string variable format --- src/KIM/kim_param.cpp | 18 +++++++++++++----- 1 file changed, 13 insertions(+), 5 deletions(-) diff --git a/src/KIM/kim_param.cpp b/src/KIM/kim_param.cpp index 161e8c9fc2..04e2bdceca 100644 --- a/src/KIM/kim_param.cpp +++ b/src/KIM/kim_param.cpp @@ -346,6 +346,8 @@ void KimParam::command(int narg, char **arg) if (i < narg) { // Get the variable/variable_base name varname = arg[i++]; + if (varname == "split" || varname == "list" || varname == "explicit") + error->all(FLERR, "Illegal variable name in 'kim param get'"); } else { std::string msg("Wrong number of arguments in 'kim param get' "); msg += "command.\nThe LAMMPS variable name is mandatory"; @@ -362,15 +364,22 @@ void KimParam::command(int narg, char **arg) for (int j = 0, k = nlbound; j < nvars; ++j, ++k) { varsname[j] = fmt::format("{}_{}", varname, k); } + ++i; } else if (strcmp(arg[i], "list") == 0) { list_requested = true; varsname.resize(1); varsname[0] = varname; + ++i; // Default explicit (optional) formatarg } else if (i - 1 + nvars - 1 < narg) { varsname.resize(nvars); --i; - for (int j = 0; j < nvars; ++j, ++i) varsname[j] = arg[i]; + for (int j = 0; j < nvars; ++j, ++i) { + varsname[j] = arg[i]; + if (varsname[j] == "split" || varsname[j] == "list" || + varsname[j] == "explicit") + error->all(FLERR, "Illegal variable name in 'kim param get'"); + } if (i < narg) { if (strcmp(arg[i], "explicit") == 0) ++i; } @@ -396,8 +405,7 @@ void KimParam::command(int narg, char **arg) ++i; } else { if ((strcmp(arg[i], "list") == 0) || - (strcmp(arg[i], "explicit") == 0)) - ++i; + (strcmp(arg[i], "explicit") == 0)) ++i; varsname[0] = varname; } @@ -427,7 +435,7 @@ void KimParam::command(int narg, char **arg) str += fmt::format(" {}", V); } - auto setcmd = fmt::format("{} string {}", varsname[0], str); + auto setcmd = fmt::format("{} string \"{}\"", varsname[0], str); input->variable->set(setcmd); input->write_echo(fmt::format("variable {}\n", setcmd)); @@ -465,7 +473,7 @@ void KimParam::command(int narg, char **arg) str += fmt::format(" {}", V); } - auto setcmd = fmt::format("{} string {}", varsname[0], str); + auto setcmd = fmt::format("{} string \"{}\"", varsname[0], str); input->variable->set(setcmd); input->write_echo(fmt::format("variable {}\n", setcmd)); From 29926c4f71ae1c72e066c71809299b262c74fe7b Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Tue, 16 Feb 2021 16:44:12 -0600 Subject: [PATCH 132/731] update kim command unittests with extra test cases for kim param command --- unittest/commands/test_kim_commands.cpp | 65 +++++++++++++++++++++++++ 1 file changed, 65 insertions(+) diff --git a/unittest/commands/test_kim_commands.cpp b/unittest/commands/test_kim_commands.cpp index 9d02cdb74c..3934e5de6f 100644 --- a/unittest/commands/test_kim_commands.cpp +++ b/unittest/commands/test_kim_commands.cpp @@ -347,6 +347,71 @@ TEST_F(KimCommandsTest, kim_param) if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_TRUE(std::string(lmp->input->variable->retrieve("shift")) == "2"); + + TEST_FAILURE(".*ERROR: Illegal variable name in 'kim param get'.*", + lmp->input->one("kim param get cutoffs 1:3 list");); + TEST_FAILURE(".*ERROR: Illegal variable name in 'kim param get'.*", + lmp->input->one("kim param get cutoffs 1:3 cutoffs_1 cutoffs_2 list");); + TEST_FAILURE(".*ERROR: Illegal variable name in 'kim param get'.*", + lmp->input->one("kim param get cutoffs 1:3 split");); + TEST_FAILURE(".*ERROR: Illegal variable name in 'kim param get'.*", + lmp->input->one("kim param get cutoffs 1:3 cutoffs_1 cutoffs_2 split");); + TEST_FAILURE(".*ERROR: Illegal variable name in 'kim param get'.*", + lmp->input->one("kim param get cutoffs 1:3 explicit");); + TEST_FAILURE(".*ERROR: Illegal variable name in 'kim param get'.*", + lmp->input->one("kim param get cutoffs 1:3 cutoffs_1 cutoffs_2 explicit");); + TEST_FAILURE(".*ERROR: Wrong number of arguments in 'kim param get' " + "command.\nThe LAMMPS '3' variable names or 'cutoffs " + "split/list' is mandatory.*", + lmp->input->one("kim param get cutoffs 1:3 cutoffs");); + TEST_FAILURE(".*ERROR: Wrong number of arguments in 'kim param get' " + "command.\nThe LAMMPS '3' variable names or 'cutoffs_1 " + "split' is mandatory.*", + lmp->input->one("kim param get cutoffs 1:3 cutoffs_1 cutoffs_2");); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("kim param get cutoffs 1:3 cutoffs_1 cutoffs_2 cutoffs_3"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + ASSERT_TRUE(std::string(lmp->input->variable->retrieve("cutoffs_1")) == "2.20943"); + ASSERT_TRUE(std::string(lmp->input->variable->retrieve("cutoffs_2")) == "2.10252"); + ASSERT_TRUE(std::string(lmp->input->variable->retrieve("cutoffs_3")) == "5.666115"); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("kim param get cutoffs 1:3 cutoffs_1 cutoffs_2 cutoffs_3 explicit"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + ASSERT_TRUE(std::string(lmp->input->variable->retrieve("cutoffs_1")) == "2.20943"); + ASSERT_TRUE(std::string(lmp->input->variable->retrieve("cutoffs_2")) == "2.10252"); + ASSERT_TRUE(std::string(lmp->input->variable->retrieve("cutoffs_3")) == "5.666115"); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("kim param get cutoffs 1:3 cutoffs split"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + ASSERT_TRUE(std::string(lmp->input->variable->retrieve("cutoffs_1")) == "2.20943"); + ASSERT_TRUE(std::string(lmp->input->variable->retrieve("cutoffs_2")) == "2.10252"); + ASSERT_TRUE(std::string(lmp->input->variable->retrieve("cutoffs_3")) == "5.666115"); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("kim param get cutoffs 1:3 cutoffs list"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + ASSERT_TRUE(std::string(lmp->input->variable->retrieve("cutoffs")) == "2.20943 2.10252 5.666115"); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("kim param set cutoffs 1 2.21 cutoffs 2 2.11"); + lmp->input->one("kim param get cutoffs 1:2 cutoffs list"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + ASSERT_TRUE(std::string(lmp->input->variable->retrieve("cutoffs")) == "2.21 2.11"); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("kim param set cutoffs 1:3 2.3 2.2 5.7"); + lmp->input->one("kim param get cutoffs 1:3 cutoffs list"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + ASSERT_TRUE(std::string(lmp->input->variable->retrieve("cutoffs")) == "2.3 2.2 5.7"); } TEST_F(KimCommandsTest, kim_property) From 3b9cbe4361fabd25dccf5fc43b294af80912ac01 Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Tue, 16 Feb 2021 16:44:58 -0600 Subject: [PATCH 133/731] Update the kim command doc Update the document with the latest interface changes. Replace the discontinued models in the examples with the correct models. Test all provided examples and fix the mistakes in them. --- doc/src/kim_commands.rst | 1299 ++++++++++++++++++++------------------ 1 file changed, 694 insertions(+), 605 deletions(-) diff --git a/doc/src/kim_commands.rst b/doc/src/kim_commands.rst index e9afa48fd5..47b8d3e790 100644 --- a/doc/src/kim_commands.rst +++ b/doc/src/kim_commands.rst @@ -1,106 +1,136 @@ -.. index:: kim_init, kim_interactions, kim_query, kim_param, kim_property +.. index:: kim_commands -:ref:`kim_init` command -========================================= - -:ref:`kim_interactions` command -========================================================= - -:ref:`kim_query` command -=========================================== - -:ref:`kim_param` command -=========================================== - -:ref:`kim_property` command -================================================= +kim command +=========== Syntax """""" .. code-block:: LAMMPS - kim_init model user_units unitarg - kim_interactions typeargs - kim_query variable formatarg query_function queryargs - kim_param get param_name index_range variables formatarg - kim_param set param_name index_range values - kim_property create instance_id property_id - kim_property modify instance_id key key_name key_name_key key_name_value - kim_property remove instance_id key key_name - kim_property destroy instance_id - kim_property dump file + kim sub-command -.. _formatarg_options: - -* model = name of the KIM interatomic model (the KIM ID for models archived in OpenKIM) -* user_units = the LAMMPS :doc:`units ` style assumed in the LAMMPS input script -* unitarg = *unit_conversion_mode* (optional) -* typeargs = atom type to species mapping (one entry per atom type) or *fixed_types* for models with a preset fixed mapping -* 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): - - .. 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. [default for *kim_query*] - *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 for *kim_param*] - -* query_function = name of the OpenKIM web API query function to be used -* queryargs = a series of *keyword=value* pairs that represent the web query; supported keywords depend on the query function -* param_name = name of a KIM portable model parameter -* index_range = KIM portable model parameter index range (an integer for a single element, or pair of integers separated by a colon for a range of elements) -* values = new value(s) to replace the current value(s) of a KIM portable model parameter -* instance_id = a positive integer identifying the KIM property instance -* property_id = identifier of a `KIM Property Definition `_, which can be (1) a property short name, (2) the full unique ID of the property (including the contributor and date), (3) a file name corresponding to a local property definition file -* key_name = one of the keys belonging to the specified KIM property definition -* key_name_key = a key belonging to a key-value pair (standardized in the `KIM Properties Framework `__) -* key_name_value = value to be associated with a key_name_key in a key-value pair -* file = name of a file to write the currently defined set of KIM property instances to +* sub-command = :ref:`init ` or :ref:`interactions ` or + :ref:`query ` or :ref:`param ` or :ref:`property ` Examples """""""" .. code-block:: LAMMPS - kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 metal - kim_interactions Si - kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real - kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 metal unit_conversion_mode - kim_interactions C H O - kim_init Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000 real - kim_interactions fixed_types - kim_query a0 get_lattice_constant_cubic crystal=["fcc"] species=["Al"] units=["angstrom"] - kim_param get gamma 1 varGamma - kim_param set gamma 1 3.0 - kim_property create 1 atomic-mass - kim_property modify 1 key mass source-value 26.98154 - kim_property modify 1 key species source-value Al - kim_property remove 1 key species - kim_property destroy 1 - kim_property dump results.edn - + kim init ... + kim interactions ... + kim query ... + kim param ... + kim property ... .. _kim_description: Description """"""""""" -The set of *kim_commands* provide a high-level wrapper around the +*kim command* provides a set of high-level wrapper around the `Open Knowledgebase of Interatomic Models (OpenKIM) `_ repository of interatomic models (IMs) (potentials and force fields), -so that they can be used by LAMMPS scripts. These commands do not implement -any computations directly, but rather generate LAMMPS input commands based -on the information retrieved from the OpenKIM repository to initialize and -activate OpenKIM IMs and query their predictions for use in the LAMMPS script. -All LAMMPS input commands generated and executed by *kim_commands* are +so that they can be used by LAMMPS scripts. This command is followed by a +a set of sub-coammnds. The kim command does not implement any computations +directly, but rather generates LAMMPS input commands based on the information +retrieved from the OpenKIM repository to initialize and activate OpenKIM IMs +and query their predictions for use in the LAMMPS script. +All LAMMPS input commands generated and executed by *kim command* are echoed to the LAMMPS log file. +Full syntax +""""""""""" + +.. code-block:: LAMMPS + + kim init model user_units unitarg + kim interactions typeargs + kim query variable formatarg query_function queryargs + kim param get param_name index_range variables formatarg + kim param set param_name index_range values + kim property create instance_id property_id + kim property modify instance_id key key_name key_name_key key_name_value + kim property remove instance_id key key_name + kim property destroy instance_id + kim property dump file + +.. _formatarg_options: + +* model = name of the KIM interatomic model (the KIM ID for models archived in + OpenKIM) +* user_units = the LAMMPS :doc:`units ` style assumed in the LAMMPS + input script +* unitarg = *unit_conversion_mode* (optional) +* typeargs = atom type to species mapping (one entry per atom type) or + *fixed_types* for models with a preset fixed mapping +* 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, index, 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. [default for *query* + sub-command] + *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 + *index* = returns a variable style index that can be incremented via the + next command. This enables the construction of simple loops + *explicit* = returns the values separately in one more more variable names + provided as arguments that precede *formatarg*\ . [default for + *kim_param*] + +* query_function = name of the OpenKIM web API query function to be used +* queryargs = a series of *keyword=value* pairs that represent the web query; + supported keywords depend on the query function +* param_name = name of a KIM portable model parameter +* index_range = KIM portable model parameter index range (an integer for a + single element, or pair of integers separated by a colon for a range of + elements) +* values = new value(s) to replace the current value(s) of a KIM portable model + parameter +* instance_id = a positive integer identifying the KIM property instance +* property_id = identifier of a + `KIM Property Definition `_, which can be (1) + a property short name, (2) the full unique ID of the property (including the + contributor and date), (3) a file name corresponding to a local property + definition file +* key_name = one of the keys belonging to the specified KIM property definition +* key_name_key = a key belonging to a key-value pair (standardized in the + `KIM Properties Framework `__) +* key_name_value = value to be associated with a key_name_key in a key-value + pair +* file = name of a file to write the currently defined set of KIM property + instances to + +Full syntax examples +"""""""""""""""""""" + +.. code-block:: LAMMPS + + kim init SW_StillingerWeber_1985_Si__MO_405512056662_005 metal + kim interactions Si + kim init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 real + kim init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 metal unit_conversion_mode + kim interactions C H O + kim init Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000 real + kim interactions fixed_types + kim query a0 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] + kim query model index get_available_models species=[Al] potential_type=[eam] + kim param get gamma 1 varGamma + kim param set gamma 1 3.0 + kim property create 1 atomic-mass + kim property modify 1 key mass source-value 26.98154 + kim property modify 1 key species source-value Al + kim property remove 1 key species + kim property destroy 1 + kim property dump results.edn + Benefits of Using OpenKIM IMs ----------------------------- @@ -109,22 +139,49 @@ Employing OpenKIM IMs provides LAMMPS users with multiple benefits: Reliability ^^^^^^^^^^^ -* All content archived in OpenKIM is reviewed by the `KIM Editor `_ for quality. -* IMs in OpenKIM are archived with full provenance control. Each is associated with a maintainer responsible for the integrity of the content. All changes are tracked and recorded. -* IMs in OpenKIM are exhaustively tested using `KIM Tests `_ that compute a host of material properties, and `KIM Verification Checks `_ that provide the user with information on various aspects of the IM behavior and coding correctness. This information is displayed on the IM's page accessible through the `OpenKIM browse interface `_. +* All content archived in OpenKIM is reviewed by the + `KIM Editor `_ for quality. +* IMs in OpenKIM are archived with full provenance control. Each is associated + with a maintainer responsible for the integrity of the content. All changes + are tracked and recorded. +* IMs in OpenKIM are exhaustively tested using + `KIM Tests `_ that compute a + host of material properties, and + `KIM Verification Checks `_ + that provide the user with information on various aspects of the IM behavior + and coding correctness. This information is displayed on the IM's page + accessible through the + `OpenKIM browse interface `_. Reproducibility ^^^^^^^^^^^^^^^ -* Each IM in OpenKIM is issued a unique identifier (`KIM ID `_), which includes a version number (last three digits). Any changes that can result in different numerical values lead to a version increment in the KIM ID. This makes it possible to reproduce simulations since the specific version of a specific IM used can be retrieved using its KIM ID. -* OpenKIM is a member organization of `DataCite `_ and issues digital object identifiers (DOIs) to all IMs archived in OpenKIM. This makes it possible to cite the IM code used in a simulation in a publications to give credit to the developers and further facilitate reproducibility. +* Each IM in OpenKIM is issued a unique identifier + (`KIM ID `_), which includes a + version number (last three digits). Any changes that can result in different + numerical values lead to a version increment in the KIM ID. This makes it + possible to reproduce simulations since the specific version of a specific IM + used can be retrieved using its KIM ID. +* OpenKIM is a member organization of `DataCite `_ and + issues digital object identifiers (DOIs) to all IMs archived in OpenKIM. This + makes it possible to cite the IM code used in a simulation in a publications + to give credit to the developers and further facilitate reproducibility. Convenience ^^^^^^^^^^^ -* IMs in OpenKIM are distributed in binary form along with LAMMPS and can be used in a LAMMPS input script simply by providing their KIM ID in the *kim_init* command documented on this page. -* The *kim_query* web query tool provides the ability to use the predictions of IMs for supported material properties (computed via `KIM Tests `_) as part of a LAMMPS input script setup and analysis. -* Support is provided for unit conversion between the :doc:`unit style ` used in the LAMMPS input script and the units required by the OpenKIM IM. This makes it possible to use a single input script with IMs using different units without change and minimizes the likelihood of errors due to incompatible units. +* IMs in OpenKIM are distributed in binary form along with LAMMPS and can be + used in a LAMMPS input script simply by providing their KIM ID in the + *kim init* command documented on this page. +* The *kim_query* web query tool provides the ability to use the predictions of + IMs for supported material properties (computed via + `KIM Tests `_) as part of a + LAMMPS input script setup and analysis. +* Support is provided for unit conversion between the :doc:`unit style ` + used in the LAMMPS input script and the units required by the OpenKIM IM. + This makes it possible to use a single input script with IMs using different + units without change and minimizes the likelihood of errors due to + incompatible units. .. _IM_types: @@ -135,12 +192,23 @@ There are two types of IMs archived in OpenKIM: .. _PM_type: -1. The first type is called a *KIM Portable Model* (PM). A KIM PM is an independent computer implementation of an IM written in one of the languages supported by KIM (C, C++, Fortran) that conforms to the KIM Application Programming Interface (`KIM API `_) Portable Model Interface (PMI) standard. A KIM PM will work seamlessly with any simulation code that supports the KIM API/PMI standard (including LAMMPS; see `complete list of supported codes `_). -2. The second type is called a *KIM Simulator Model* (SM). A KIM SM is an IM that is implemented natively within a simulation code (\ *simulator*\ ) that supports the KIM API Simulator Model Interface (SMI); in this case LAMMPS. A separate SM package is archived in OpenKIM for each parameterization of the IM, which includes all of the necessary parameter files, LAMMPS commands, and metadata (supported species, units, etc.) needed to run the IM in LAMMPS. +1. The first type is called a *KIM Portable Model* (PM). A KIM PM is an + independent computer implementation of an IM written in one of the languages + supported by KIM (C, C++, Fortran) that conforms to the KIM Application + Programming Interface (`KIM API `_) Portable + Model Interface (PMI) standard. A KIM PM will work seamlessly with any + simulation code that supports the KIM API/PMI standard (including LAMMPS; see + `complete list of supported codes `_). +2. The second type is called a *KIM Simulator Model* (SM). A KIM SM is an IM + that is implemented natively within a simulation code (\ *simulator*\ ) that + supports the KIM API Simulator Model Interface (SMI); in this case LAMMPS. A + separate SM package is archived in OpenKIM for each parameterization of the + IM, which includes all of the necessary parameter files, LAMMPS commands, and + metadata (supported species, units, etc.) needed to run the IM in LAMMPS. -With these two IM types, OpenKIM can archive and test almost all IMs that -can be used by LAMMPS. (It is easy to contribute new IMs to OpenKIM, see -the `upload instructions `_.) +With these two IM types, OpenKIM can archive and test almost all IMs that can be +used by LAMMPS. (It is easy to contribute new IMs to OpenKIM, see the +`upload instructions `_.) OpenKIM IMs are uniquely identified by a `KIM ID `_. @@ -155,7 +223,7 @@ By convention SM prefixes begin with *Sim_* to readily identify them. .. parsed-literal:: SW_StillingerWeber_1985_Si__MO_405512056662_005 - Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 + Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 Each OpenKIM IM has a dedicated "Model Page" on `OpenKIM `_ providing all the information on the IM including a title, description, @@ -169,16 +237,17 @@ The URL for the Model Page is constructed from the https://openkim.org/id/extended_KIM_ID -For example, for the Stillinger--Weber potential -listed above the Model Page is located at: +For example, for the Stillinger--Weber potential listed above the Model Page is +located at: .. parsed-literal:: `https://openkim.org/id/SW_StillingerWeber_1985_Si__MO_405512056662_005 `_ -See the `current list of KIM PMs and SMs archived in OpenKIM `_. -This list is sorted by species and can be filtered to display only -IMs for certain species combinations. +See the +`current list of KIM PMs and SMs archived in OpenKIM `_. +This list is sorted by species and can be filtered to display only IMs for +certain species combinations. See `Obtaining KIM Models `_ to learn how to install a pre-built binary of the OpenKIM Repository of Models. @@ -190,91 +259,87 @@ learn how to install a pre-built binary of the OpenKIM Repository of Models. Using OpenKIM IMs with LAMMPS ----------------------------- -Two commands are employed when using OpenKIM IMs, one to select the -IM and perform necessary initialization (\ *kim_init*\ ), and the second +Two sub-commands are employed when using OpenKIM IMs, one to select the +IM and perform necessary initialization (\ *kim init*\ ), and the second to set up the IM for use by executing any necessary LAMMPS commands -(\ *kim_interactions*\ ). Both are required. +(\ *kim interactions*\ ). Both are required. See the *examples/kim* directory for example input scripts that use KIM PMs and KIM SMs. -.. _kim_init command: +.. _init: -OpenKIM IM Initialization (*kim_init*) +OpenKIM IM Initialization (*kim init*) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -The *kim_init* mode command must be issued **before** -the simulation box is created (normally at the top of the file). -This command sets the OpenKIM IM that will be used and may issue -additional commands changing LAMMPS default settings that are required -for using the selected IM (such as :doc:`units ` or -:doc:`atom_style `). If needed, those settings can be overridden, -however, typically a script containing a *kim_init* command -would not include *units* and *atom_style* commands. +The *kim* command followed by *init* sub-command must be issued **before** +the simulation box is created (normally at the top of the file). This command +sets the OpenKIM IM that will be used and may issue additional commands changing +LAMMPS default settings that are required for using the selected IM (such as +:doc:`units ` or :doc:`atom_style `). If needed, those +settings can be overridden, however, typically a script containing a *kim init* +command would not include *units* and *atom_style* commands. -The required arguments of *kim_init* are the *model* name of the -IM to be used in the simulation (for an IM archived in OpenKIM this is -its `extended KIM ID `_, and -the *user_units*, which are the LAMMPS :doc:`units style ` used -in the input script. (Any dimensioned numerical values in the input -script and values read in from files are expected to be in the -*user_units* system.) +The required arguments of *kim init* are the *model* name of the IM to be used +in the simulation (for an IM archived in OpenKIM this is its +`extended KIM ID `_, and the +*user_units*, which are the LAMMPS :doc:`units style ` used in the input +script. (Any dimensioned numerical values in the input script and values read in +from files are expected to be in the *user_units* system.) -The selected IM can be either a :ref:`KIM PM or a KIM SM `. -For a KIM SM, the *kim_init* command verifies that the SM is designed -to work with LAMMPS (and not another simulation code). -In addition, the LAMMPS version used for defining -the SM and the LAMMPS version being currently run are -printed to help diagnose any incompatible changes to input script or -command syntax between the two LAMMPS versions. +The selected IM can be either a :ref:`KIM PM or a KIM SM `. For a KIM +SM, the *kim init* command verifies that the SM is designed to work with LAMMPS +(and not another simulation code). In addition, the LAMMPS version used for +defining the SM and the LAMMPS version being currently run are printed to help +diagnose any incompatible changes to input script or command syntax between the +two LAMMPS versions. -Based on the selected model *kim_init* may modify the -:doc:`atom_style `. -Some SMs have requirements for this setting. If this is the case, then -*atom_style* will be set to the required style. Otherwise, the value is left -unchanged (which in the absence of an *atom_style* command in the input script -is the :doc:`default atom_style value `). +Based on the selected model *kim init* may modify the +:doc:`atom_style `. Some SMs have requirements for this setting. +If this is the case, then *atom_style* will be set to the required style. +Otherwise, the value is left unchanged (which in the absence of an *atom_style* +command in the input script is the +:doc:`default atom_style value `). -Regarding units, the *kim_init* command behaves in different ways depending -on whether or not *unit conversion mode* is activated as indicated by the -optional *unitarg* argument. -If unit conversion mode is **not** active, then *user_units* must -either match the required units of the IM or the IM must be able -to adjust its units to match. (The latter is only possible with some KIM PMs; -SMs can never adjust their units.) If a match is possible, the LAMMPS -:doc:`units ` command is called to set the units to -*user_units*\ . If the match fails, the simulation is terminated with -an error. +Regarding units, the *kim init* behaves in different ways depending on whether +or not *unit conversion mode* is activated as indicated by the optional +*unitarg* argument. +If unit conversion mode is **not** active, then *user_units* must either match +the required units of the IM or the IM must be able to adjust its units to +match. (The latter is only possible with some KIM PMs; SMs can never adjust +their units.) If a match is possible, the LAMMPS :doc:`units ` command is +called to set the units to *user_units*\ . If the match fails, the simulation is +terminated with an error. -Here is an example of a LAMMPS script to compute the cohesive energy -of a face-centered cubic (fcc) lattice for the Ercolessi and Adams (1994) -potential for Al: +Here is an example of a LAMMPS script to compute the cohesive energy of a +face-centered cubic (fcc) lattice for the MEAM potential by Pascuet and +Fernandez (2015) for Al. .. code-block:: LAMMPS - kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal - boundary p p p - lattice fcc 4.032 - region simbox block 0 1 0 1 0 1 units lattice - create_box 1 simbox - create_atoms 1 box - mass 1 26.981539 - kim_interactions Al - run 0 - variable Ec equal (pe/count(all))/${_u_energy} - print "Cohesive Energy = ${EcJ} eV" + kim init Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000 metal + boundary p p p + lattice fcc 4.049 + region simbox block 0 1 0 1 0 1 units lattice + create_box 1 simbox + create_atoms 1 box + mass 1 26.981539 + kim interactions Al + run 0 + variable Ec equal (pe/count(all)) + print "Cohesive Energy = ${Ec} eV" -The above script will end with an error in the *kim_init* line if the -IM is changed to another potential for Al that does not work with *metal* -units. To address this *kim_init* offers the *unit_conversion_mode* -as shown below. -If unit conversion mode *is* active, then *kim_init* calls the LAMMPS -:doc:`units ` command to set the units to the IM's required or -preferred units. Conversion factors between the IM's units and the *user_units* -are defined for all :doc:`physical quantities ` (mass, distance, etc.). +The above script will end with an error in the *kim init* line if the IM is +changed to another potential for Al that does not work with *metal* units. To +address this, *kim init* offers the *unit_conversion_mode* as shown below. + +If unit conversion mode *is* active, then *kim init* calls the LAMMPS +:doc:`units ` command to set the units to the IM's required or preferred +units. Conversion factors between the IM's units and the *user_units* are +defined for all :doc:`physical quantities ` (mass, distance, etc.). (Note that converting to or from the "lj" unit style is not supported.) -These factors are stored as :doc:`internal style variables ` with -the following standard names: +These factors are stored as :doc:`internal style variables ` with the +following standard names: .. parsed-literal:: @@ -297,127 +362,125 @@ If desired, the input script can be designed to work with these conversion factors so that the script will work without change with any OpenKIM IM. (This approach is used in the `OpenKIM Testing Framework `_.) -For example, the script given above for the cohesive energy of fcc Al -can be rewritten to work with any IM regardless of units. The following -script constructs an fcc lattice with a lattice parameter defined in -meters, computes the total energy, and prints the cohesive energy in -Joules regardless of the units of the IM. + +For example, the script given above for the cohesive energy of fcc Al can be +rewritten to work with any IM regardless of units. The following script +constructs an fcc lattice with a lattice parameter defined in meters, computes +the total energy, and prints the cohesive energy in Joules regardless of the +units of the IM. .. code-block:: LAMMPS - kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 si unit_conversion_mode - boundary p p p - lattice fcc 4.032e-10*${_u_distance} - region simbox block 0 1 0 1 0 1 units lattice - create_box 1 simbox - create_atoms 1 box - mass 1 4.480134e-26*${_u_mass} - kim_interactions Al - run 0 - variable Ec_in_J equal (pe/count(all))/${_u_energy} - print "Cohesive Energy = ${Ec_in_J} J" + kim init Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000 si unit_conversion_mode + boundary p p p + lattice fcc $(4.049e-10*v__u_distance) + region simbox block 0 1 0 1 0 1 units lattice + create_box 1 simbox + create_atoms 1 box + mass 1 $(4.480134e-26*v__u_mass) + kim interactions Al + neighbor $(0.001e-10*v__u_distance) bin + run 0 + variable Ec_in_J equal (pe/count(all))/v__u_energy + print "Cohesive Energy = ${Ec_in_J} J" -Note the multiplication by ${_u_distance} and ${_u_mass} to convert -from SI units (specified in the *kim_init* command) to whatever units the -IM uses (metal in this case), and the division by ${_u_energy} -to convert from the IM's energy units to SI units (Joule). This script -will work correctly for any IM for Al (KIM PM or SM) selected by the -*kim_init* command. +Note the multiplication by `v__u_distance` and `v__u_mass` to convert from SI +units (specified in the *kim init* command) to whatever units the IM uses (metal +in this case), and the division by `v__u_energy` to convert from the IM's energy +units to SI units (Joule). This script will work correctly for any IM for Al +(KIM PM or SM) selected by the *kim init* command. Care must be taken to apply unit conversion to dimensional variables read in -from a file. For example, if a configuration of atoms is read in from a -dump file using the :doc:`read_dump ` command, the following can -be done to convert the box and all atomic positions to the correct units: +from a file. For example, if a configuration of atoms is read in from a dump +file using the :doc:`read_dump ` command, the following can be done +to convert the box and all atomic positions to the correct units: + .. code-block:: LAMMPS - variable xyfinal equal xy*${_u_distance} - variable xzfinal equal xz*${_u_distance} - variable yzfinal equal yz*${_u_distance} change_box all x scale ${_u_distance} & - y scale ${_u_distance} & - z scale ${_u_distance} & - xy final ${xyfinal} & - xz final ${xzfinal} & - yz final ${yzfinal} & - remap + y scale ${_u_distance} & + z scale ${_u_distance} & + xy final $(xy*v__u_distance) & + xz final $(xz*v__u_distance) & + yz final $(yz*v__u_distance) & + remap .. note:: - Unit conversion will only work if the conversion factors are placed in - all appropriate places in the input script. It is up to the user to do this + Unit conversion will only work if the conversion factors are placed in all + appropriate places in the input script. It is up to the user to do this correctly. -.. _kim_interactions command: +.. _interactions: -OpenKIM IM Execution (*kim_interactions*) +OpenKIM IM Execution (*kim interactions*) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ The second and final step in using an OpenKIM IM is to execute the -*kim_interactions* command. This command must be preceded by a *kim_init* +*kim interactions* command. This command must be preceded by a *kim init* command and a command that defines the number of atom types *N* (such as :doc:`create_box `). -The *kim_interactions* command has one argument *typeargs*\ . This argument +The *kim interactions* command has one argument *typeargs*\ . This argument contains either a list of *N* chemical species, which defines a mapping between -atom types in LAMMPS to the available species in the OpenKIM IM, or the -keyword *fixed_types* for models that have a preset fixed mapping (i.e. -the mapping between LAMMPS atom types and chemical species is defined by -the model and cannot be changed). In the latter case, the user must consult -the model documentation to see how many atom types there are and how they -map to the chemical species. +atom types in LAMMPS to the available species in the OpenKIM IM, or the keyword +*fixed_types* for models that have a preset fixed mapping (i.e. the mapping +between LAMMPS atom types and chemical species is defined by the model and +cannot be changed). In the latter case, the user must consult the model +documentation to see how many atom types there are and how they map to the +chemical species. -For example, consider an OpenKIM IM that supports Si and C species. -If the LAMMPS simulation has four atom types, where the first three are Si, -and the fourth is C, the following *kim_interactions* command would be used: +For example, consider an OpenKIM IM that supports Si and C species. If the +LAMMPS simulation has four atom types, where the first three are Si, and the +fourth is C, the following *kim interactions* command would be used: .. code-block:: LAMMPS - kim_interactions Si Si Si C + kim interactions Si Si Si C Alternatively, for a model with a fixed mapping the command would be: .. code-block:: LAMMPS - kim_interactions fixed_types + kim interactions fixed_types -The *kim_interactions* command performs all the necessary steps to set up -the OpenKIM IM selected in the *kim_init* command. The specific actions depend -on whether the IM is a KIM PM or a KIM SM. For a KIM PM, -a :doc:`pair_style kim ` command is executed followed by -the appropriate *pair_coeff* command. For example, for the -Ercolessi and Adams (1994) KIM PM for Al set by the following commands: +The *kim interactions* command performs all the necessary steps to set up the +OpenKIM IM selected in the *kim_init* command. The specific actions depend on +whether the IM is a KIM PM or a KIM SM. For a KIM PM, a +:doc:`pair_style kim ` command is executed followed by the appropriate +*pair_coeff* command. For example, for the Ercolessi and Adams (1994) KIM PM for +Al set by the following commands: .. code-block:: LAMMPS - kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal + kim init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal ... ... box specification lines skipped ... - kim_interactions Al + kim interactions Al -the *kim_interactions* command executes the following LAMMPS input commands: +the *kim interactions* command executes the following LAMMPS input commands: .. code-block:: LAMMPS pair_style kim EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 pair_coeff * * Al -For a KIM SM, the generated input commands may be more complex -and require that LAMMPS is built with the required packages included -for the type of potential being used. The set of commands to be executed -is defined in the SM specification file, which is part of the SM package. -For example, for the Strachan et al. (2003) ReaxFF SM -set by the following commands: +For a KIM SM, the generated input commands may be more complex and require that +LAMMPS is built with the required packages included for the type of potential +being used. The set of commands to be executed is defined in the SM +specification file, which is part of the SM package. For example, for the +Strachan et al. (2003) ReaxFF SM set by the following commands: .. code-block:: LAMMPS - kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real + kim init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real ... ... box specification lines skipped ... - kim_interactions C H N O + kim interactions C H N O -the *kim_interactions* command executes the following LAMMPS input commands: +the *kim interactions* command executes the following LAMMPS input commands: .. code-block:: LAMMPS @@ -427,325 +490,354 @@ the *kim_interactions* command executes the following LAMMPS input commands: .. note:: - The files *lmp_control*, *ffield.reax.rdx* and *param.qeq* - are specific to the Strachan et al. (2003) ReaxFF parameterization - and are archived as part of the SM package in OpenKIM. + The files *lmp_control*, *ffield.reax.rdx* and *param.qeq* are specific to + the Strachan et al. (2003) ReaxFF parameterization and are archived as part + of the SM package in OpenKIM. .. note:: - Parameters like cutoff radii and charge tolerances, - which have an effect on IM predictions, are also included in the - SM definition ensuring reproducibility. + Parameters like cutoff radii and charge tolerances, which have an effect on + IM predictions, are also included in the SM definition ensuring + reproducibility. .. note:: - When using *kim_init* and *kim_interactions* to select - and set up an OpenKIM IM, other LAMMPS commands - for the same functions (such as pair_style, pair_coeff, bond_style, - bond_coeff, fixes related to charge equilibration, etc.) should normally - not appear in the input script. + When using *kim init* and *kim interactions* to select and set up an OpenKIM + IM, other LAMMPS commands for the same functions (such as pair_style, + pair_coeff, bond_style, bond_coeff, fixes related to charge equilibration, + etc.) should normally not appear in the input script. -.. _kim_query command: +.. note:: -Using OpenKIM Web Queries in LAMMPS (*kim_query*) + Changing a periodic boundary to a non-periodic one, or in general using the + :doc:`change_box ` command after the interactions are set via + *kim interactions* or *pair_coeff* commands might affect some of the + settings. For example, SM models containing Coulombic terms in the + interactions require different settings if a periodic boundary changes to a + non-periodic one. In these cases, *kim interactions* must be called again + after the *change_box* command to provide the correct settings. + +.. _query: + +Using OpenKIM Web Queries in LAMMPS (*kim query*) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -The *kim_query* command performs a web query to retrieve the predictions -of an IM set by *kim_init* for material properties archived in +The *kim query* command performs a web query to retrieve the predictions of an +IM set by *kim init* for material properties archived in `OpenKIM `_. -.. note:: - - The *kim_query* command must be preceded by a *kim_init* command. - -The syntax for the *kim_query* command is as follows: - +The syntax for the *kim query* command is as follows: .. code-block:: LAMMPS - kim_query variable formatarg query_function queryargs + kim query variable formatarg query_function queryargs The result of the query is stored in one or more -:doc:`string style variables ` as determined by the -optional *formatarg* argument :ref:`documented above `. -For the "list" setting of *formatarg* (or if *formatarg* is not -specified), the result is returned as a space-separated list of -values in *variable*\ . -The *formatarg* keyword "split" separates the result values into -individual variables of the form *prefix_I*, where *prefix* is set to the -*kim_query* *variable* argument and *I* ranges from 1 to the number of -returned values. The number and order of the returned values is determined -by the type of query performed. (Note that the "explicit" setting of -*formatarg* is not supported by *kim_query*\ .) +:doc:`string style variables ` as determined by the optional +*formatarg* argument :ref:`documented above `. For the "list" +setting of *formatarg* (or if *formatarg* is not specified), the result is +returned as a space-separated list of values in *variable*\ . The *formatarg* +keyword "split" separates the result values into individual variables of the +form *prefix_I*, where *prefix* is set to the *kim query* *variable* argument +and *I* ranges from 1 to the number of returned values. The number and order of +the returned values is determined by the type of query performed. The +*formatarg* keyword "index" returns a :doc:`variable style index ` +that can be incremented via the :doc:`next ` command. This enables the +construction of simple loops over the returned values by the type of query +performed. (Note that the "explicit" setting of *formatarg* is not supported by +*kim query*\ .) .. note:: - *kim_query* only supports queries that return a single result or - an array of values. More complex queries that return a JSON structure - are not currently supported. An attempt to use *kim_query* in such - cases will generate an error. + *kim query* only supports queries that return a single result or an array of + values. More complex queries that return a JSON structure are not currently + supported. An attempt to use *kim query* in such cases will generate an + error. -The second required argument *query_function* is the name of the -query function to be called (e.g. *get_lattice_constant_cubic*\ ). -All following :doc:`arguments ` are parameters handed over to -the web query in the format *keyword=value*\ , where *value* is always -an array of one or more comma-separated items in brackets. -The list of supported keywords and the type and format of their values -depend on the query function used. The current list of query functions -is available on the OpenKIM webpage at +The second required argument *query_function* is the name of the query function +to be called (e.g. *get_lattice_constant_cubic*\ ). All following +:doc:`arguments ` are parameters handed over to the web query in +the format *keyword=value*\ , where *value* is always an array of one or more +comma-separated items in brackets. The list of supported keywords and the type +and format of their values depend on the query function used. The current list +of query functions is available on the OpenKIM webpage at `https://openkim.org/doc/usage/kim-query `_. .. note:: - All query functions require the *model* keyword, which identifies - the IM whose predictions are being queried. This keyword is automatically - generated by *kim_query* based on the IM set in *kim_init* and must not - be specified as an argument to *kim_query*\ . + All query functions, except *get_available_models* function, require the + *model* keyword, which identifies the IM whose predictions are being queried. + *kim query* automatically generates the *model* keyword based on the IM set + in by *kim init*, and it can be overwritten if specified as an argument to + the *kim query*\ . Where *Kim init* is not specified, the *model* keyword + must be provided as an argument to the *kim query*\ . .. note:: - Each *query_function* is associated with a default method (implemented - as a `KIM Test `_) - used to compute this property. In cases where there are multiple - methods in OpenKIM for computing a property, a *method* keyword can - be provided to select the method of choice. See the - `query documentation `_ - to see which methods are available for a given *query_function*\ . + Each *query_function* is associated with a default method (implemented as a + `KIM Test `_) used to compute + this property. In cases where there are multiple methods in OpenKIM for + computing a property, a *method* keyword can be provided to select the method + of choice. See the + `query documentation `_ to see which + methods are available for a given *query_function*\ . -*kim_query* Usage Examples and Further Clarifications +*kim query* Usage Examples and Further Clarifications ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -The data obtained by *kim_query* commands can be used as part of the setup -or analysis phases of LAMMPS simulations. Some examples are given below. +The data obtained by *kim query* commands can be used as part of the setup or +analysis phases of LAMMPS simulations. Some examples are given below. **Define an equilibrium fcc crystal** .. code-block:: LAMMPS - kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal - boundary p p p - kim_query a0 get_lattice_constant_cubic crystal=["fcc"] species=["Al"] units=["angstrom"] - lattice fcc ${a0} + kim init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal + boundary p p p + kim query a0 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] + lattice fcc ${a0} ... -The *kim_query* command retrieves from `OpenKIM `_ -the equilibrium lattice constant predicted by the Ercolessi and Adams (1994) -potential for the fcc structure and places it in -variable *a0*\ . This variable is then used on the next line to set up the -crystal. By using *kim_query*, the user is saved the trouble and possible -error of tracking this value down, or of having to perform an energy -minimization to find the equilibrium lattice constant. +.. code-block:: LAMMPS + + units metal + kim query a0 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005] + lattice fcc ${a0} + ... + +The *kim query* command retrieves from `OpenKIM `_ the +equilibrium lattice constant predicted by the Ercolessi and Adams (1994) +potential for the fcc structure and places it in variable *a0*\ . This variable +is then used on the next line to set up the crystal. By using *kim query*, the +user is saved the trouble and possible error of tracking this value down, or of +having to perform an energy minimization to find the equilibrium lattice +constant. .. note:: - In *unit_conversion_mode* the results obtained from a - *kim_query* would need to be converted to the appropriate units system. - For example, in the above script, the lattice command would need to be - changed to: "lattice fcc ${a0}*${_u_distance}". + In *unit_conversion_mode* the results obtained from a *kim query* would need + to be converted to the appropriate units system. For example, in the above + script, the lattice command would need to be changed to: + "lattice fcc $(v_a0*v__u_distance)". **Define an equilibrium hcp crystal** .. code-block:: LAMMPS - kim_init EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 metal - boundary p p p - kim_query latconst split get_lattice_constant_hexagonal crystal=["hcp"] species=["Zr"] units=["angstrom"] - variable a0 equal latconst_1 - variable c0 equal latconst_2 - variable c_to_a equal ${c0}/${a0} - lattice custom ${a0} a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 ${c_to_a} & - basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 + kim init EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000 metal + boundary p p p + kim query latconst split get_lattice_constant_hexagonal crystal=[hcp] species=[Zr] units=[angstrom] + lattice custom ${latconst_1} a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 $(latconst_2/latconst_1) & + basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 ... -In this case the *kim_query* returns two arguments (since the hexagonal -close packed (hcp) structure has two independent lattice constants). -The *formatarg* keyword "split" places the two values into -the variables *latconst_1* and *latconst_2*\ . (These variables are -created if they do not already exist.) For convenience the variables -*a0* and *c0* are created in order to make the remainder of the -input script more readable. +In this case the *kim query* returns two arguments (since the hexagonal close +packed (hcp) structure has two independent lattice constants). The *formatarg* +keyword "split" places the two values into the variables *latconst_1* and +*latconst_2*\ . (These variables are created if they do not already exist.) **Define a crystal at finite temperature accounting for thermal expansion** .. code-block:: LAMMPS - kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal - boundary p p p - kim_query a0 get_lattice_constant_cubic crystal=["fcc"] species=["Al"] units=["angstrom"] - kim_query alpha get_linear_thermal_expansion_coefficient_cubic crystal=["fcc"] species=["Al"] units=["1/K"] temperature=[293.15] temperature_units=["K"] - variable DeltaT equal 300 - lattice fcc ${a0}*${alpha}*${DeltaT} + kim init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal + boundary p p p + kim query a0 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] + kim query alpha get_linear_thermal_expansion_coefficient_cubic crystal=[fcc] species=[Al] units=[1/K] temperature=[293.15] temperature_units=[K] + variable DeltaT equal 300 + lattice fcc $(v_a0*v_alpha*v_DeltaT) ... -As in the previous example, the equilibrium lattice constant is obtained -for the Ercolessi and Adams (1994) potential. However, in this case the -crystal is scaled to the appropriate lattice constant at room temperature -(293.15 K) by using the linear thermal expansion constant predicted by the -potential. +As in the previous example, the equilibrium lattice constant is obtained for the +Ercolessi and Adams (1994) potential. However, in this case the crystal is +scaled to the appropriate lattice constant at room temperature (293.15 K) by +using the linear thermal expansion constant predicted by the potential. .. note:: - When passing numerical values as arguments (as in the case - of the temperature in the above example) it is also possible to pass a - tolerance indicating how close to the value is considered a match. - If no tolerance is passed a default value is used. If multiple results - are returned (indicating that the tolerance is too large), *kim_query* - will return an error. See the - `query documentation `_ - to see which numerical arguments and tolerances are available for a - given *query_function*\ . + When passing numerical values as arguments (as in the case of the temperature + in the above example) it is also possible to pass a tolerance indicating how + close to the value is considered a match. If no tolerance is passed a default + value is used. If multiple results are returned (indicating that the + tolerance is too large), *kim query* will return an error. See the + `query documentation `_ to see which + numerical arguments and tolerances are available for a given + *query_function*\ . **Compute defect formation energy** .. code-block:: LAMMPS - kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal + kim init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal ... ... Build fcc crystal containing some defect and compute the total energy ... which is stored in the variable *Etot* ... - kim_query Ec get_cohesive_energy_cubic crystal=["fcc"] species=["Al"] units=["eV"] - variable Eform equal ${Etot} - count(all)*${Ec} + kim query Ec get_cohesive_energy_cubic crystal=[fcc] species=[Al] units=[eV] + variable Eform equal ${Etot} - count(all)*${Ec} ... -The defect formation energy *Eform* is computed by subtracting from *Etot* the -ideal fcc cohesive energy of the atoms in the system obtained from +The defect formation energy *Eform* is computed by subtracting the ideal fcc +cohesive energy of the atoms in the system from *Etot*\ . The ideal fcc +cohesive energy of the atoms is obtained from `OpenKIM `_ for the Ercolessi and Adams (1994) potential. +**Retrieve equilibrium fcc crystal of all EAM potentials that support a specific species** + +.. code-block:: LAMMPS + + kim query model index get_available_models species=[Al] potential_type=[eam] + label model_loop + kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] + print "FCC lattice constant (${model} potential) = ${latconst}" + ... + ... do something with current value of latconst + ... + next model + jump SELF model_loop + +In this example, the *index* mode of *formatarg* is used. The first *kim query* +returns the list of all available EAM potentials that support the *Al* species +and archived in `OpenKIM `_. The result of the query +operation is stored in the LAMMPS variable *model* as an index *variable*\ . +This variable is used later to access the values one at a time within a loop as +shown in the example. The second *kim query* command retrieves from +`OpenKIM `_ the equilibrium lattice constant predicted by +each potential for the fcc structure and places it in variable *latconst*\ . + .. note:: - *kim_query* commands return results archived in - `OpenKIM `_. These results are obtained - using programs for computing material properties - (KIM Tests and KIM Test Drivers) that were contributed to OpenKIM. - In order to give credit to Test developers, the number of times results - from these programs are queried is tracked. No other information about - the nature of the query or its source is recorded. + *kim query* commands return results archived in + `OpenKIM `_. These results are obtained using programs + for computing material properties (KIM Tests and KIM Test Drivers) that were + contributed to OpenKIM. In order to give credit to Test developers, the + number of times results from these programs are queried is tracked. No other + information about the nature of the query or its source is recorded. -.. _kim_param command: -Accessing KIM Model Parameters from LAMMPS (*kim_param*) +.. _param: + +Accessing KIM Model Parameters from LAMMPS (*kim param*) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -All IMs are functional forms containing a set of -parameters. The values of these parameters are typically -selected to best reproduce a training set of quantum mechanical -calculations or available experimental data. For example, a -Lennard-Jones potential intended to model argon might have the values of -its two parameters, epsilon and sigma, fit to the -dimer dissociation energy or thermodynamic properties at a critical point -of the phase diagram. +All IMs are functional forms containing a set of parameters. These parameters' +values are typically selected to best reproduce a training set of quantum +mechanical calculations or available experimental data. For example, a +Lennard-Jones potential intended to model argon might have the values of its two +parameters, epsilon, and sigma, fit to the dimer dissociation energy or +thermodynamic properties at a critical point of the phase diagram. -Normally a user employing an IM should not modify its parameters since, -as noted above, these are selected to reproduce material properties. -However, there are cases where accessing and modifying IM parameters -is desired, such as for assessing uncertainty, fitting an IM, -or working with an ensemble of IMs. As explained :ref:`above `, -IMs archived in OpenKIM are either Portable Models (PMs) or -Simulator Models (SMs). KIM PMs are complete independent implementations -of an IM, whereas KIM SMs are wrappers to an IM implemented within LAMMPS. -Two different mechanisms are provided for accessing IM parameters in these -two cases: +Normally a user employing an IM should not modify its parameters since, as noted +above, these are selected to reproduce material properties. However, there are +cases where accessing and modifying IM parameters is desired, such as for +assessing uncertainty, fitting an IM, or working with an ensemble of IMs. As +explained :ref:`above `, IMs archived in OpenKIM are either Portable +Models (PMs) or Simulator Models (SMs). KIM PMs are complete independent +implementations of an IM, whereas KIM SMs are wrappers to an IM implemented +within LAMMPS. Two different mechanisms are provided for accessing IM parameters +in these two cases: -* For a KIM PM, the *kim_param* command can be used to *get* and *set* the values of the PM's parameters as explained below. -* For a KIM SM, the user should consult the documentation page for the specific IM and follow instructions there for how to modify its parameters (if possible). +* For a KIM PM, the *kim param* command can be used to *get* and *set* the + values of the PM's parameters as explained below. +* For a KIM SM, the user should consult the documentation page for the specific + IM and follow instructions there for how to modify its parameters (if + possible). -The *kim_param get* and *kim_param set* commands provide an interface -to access and change the parameters of a KIM PM that "publishes" its -parameters and makes them publicly available (see the +The *kim param get* and *kim param set* commands provide an interface to access +and change the parameters of a KIM PM that "publishes" its parameters and makes +them publicly available (see the `KIM API documentation `_ for details). .. note:: - The *kim_param get/set* commands must be preceded by *kim_init*\ . - The *kim_param set* command must additionally be preceded by a - *kim_interactions* command (or alternatively by a *pair_style kim* - and *pair_coeff* commands). The *kim_param set* command may be used wherever a *pair_coeff* command may occur. + The *kim param get/set* commands must be preceded by *kim init*\ . + The *kim param set* command must additionally be preceded by a + *kim_interactions* command (or alternatively by a *pair_style kim* and + *pair_coeff* commands). The *kim param set* command may be used wherever a + *pair_coeff* command may occur. -The syntax for the *kim_param* command is as follows: +The syntax for the *kim param* command is as follows: .. code-block:: LAMMPS - kim_param get param_name index_range variable formatarg - kim_param set param_name index_range values + kim param get param_name index_range variable formatarg + kim param set param_name index_range values -Here, *param_name* is the name of a KIM PM parameter (which is published -by the PM and available for access). The specific string used to identify -a parameter is defined by the PM. For example, for the +Here, *param_name* is the name of a KIM PM parameter (which is published by the +PM and available for access). The specific string used to identify a parameter +is defined by the PM. For example, for the `Stillinger--Weber (SW) potential in OpenKIM `_, the parameter names are *A, B, p, q, sigma, gamma, cutoff, lambda, costheta0*\ . .. note:: The list of all the parameters that a PM exposes for access/mutation are - automatically written to the lammps log file when *kim_init* is called. + automatically written to the lammps log file when *kim init* is called. -Each published parameter of a KIM PM takes the form of an array of -numerical values. The array can contain one element for a single-valued -parameter, or a set of values. For example, the +Each published parameter of a KIM PM takes the form of an array of numerical +values. The array can contain one element for a single-valued parameter, or a +set of values. For example, the `multispecies SW potential for the Zn-Cd-Hg-S-Se-Te system `_ has the same parameter names as the `single-species SW potential `_, but each parameter array contains 21 entries that correspond to the parameter values used for each pairwise combination of the model's six supported species -(this model does not have parameters specific to individual ternary -combinations of its supported species). +(this model does not have parameters specific to individual ternary combinations +of its supported species). -The *index_range* argument may either be an integer referring to -a specific element within the array associated with the parameter -specified by *param_name*, or a pair of integers separated by a colon -that refer to a slice of this array. In both cases, one-based indexing is -used to refer to the entries of the array. +The *index_range* argument may either be an integer referring to a specific +element within the array associated with the parameter specified by +*param_name*, or a pair of integers separated by a colon that refer to a slice +of this array. In both cases, one-based indexing is used to refer to the +entries of the array. The result of a *get* operation for a specific *index_range* is stored in -one or more :doc:`LAMMPS string style variables ` as determined -by the optional *formatarg* argument :ref:`documented above. ` -If not specified, the default for *formatarg* is "explicit" for the -*kim_param* command. +one or more :doc:`LAMMPS string style variables ` as determined by the +optional *formatarg* argument :ref:`documented above. ` If +not specified, the default for *formatarg* is "explicit" for the *kim param* +command. -For the case where the result is an array with multiple values -(i.e. *index_range* contains a range), the optional "split" or "explicit" -*formatarg* keywords can be used to separate the results into multiple -variables; see the examples below. -Multiple parameters can be retrieved with a single call to *kim_param get* -by repeating the argument list following *get*\ . +For the case where the result is an array with multiple values (i.e. +*index_range* contains a range), the optional "split" or "explicit" *formatarg* +keywords can be used to separate the results into multiple variables; see the +examples below. Multiple parameters can be retrieved with a single call to +*kim param get* by repeating the argument list following *get*\ . -For a *set* operation, the *values* argument contains the new value(s) -for the element(s) of the parameter specified by *index_range*\ . For the case -where multiple values are being set, *values* contains a set of values -separated by spaces. Multiple parameters can be set with a single call to -*kim_param set* by repeating the argument list following *set*\ . +For a *set* operation, the *values* argument contains the new value(s) for the +element(s) of the parameter specified by *index_range*\ . For the case where +multiple values are being set, *values* contains a set of values separated by +spaces. Multiple parameters can be set with a single call to *kim param set* by +repeating the argument list following *set*\ . -*kim_param* Usage Examples and Further Clarifications +*kim param* Usage Examples and Further Clarifications ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -Examples of getting and setting KIM PM parameters with further -clarifications are provided below. +Examples of getting and setting KIM PM parameters with further clarifications +are provided below. **Getting a scalar parameter** .. code-block:: LAMMPS - kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 metal + kim init SW_StillingerWeber_1985_Si__MO_405512056662_005 metal ... - kim_param get A 1 VARA + kim param get A 1 VARA -In this case, the value of the SW *A* parameter is retrieved and placed -in the LAMMPS variable *VARA*\ . The variable *VARA* can be used -in the remainder of the input script in the same manner as any other -LAMMPS variable. +In this case, the value of the SW *A* parameter is retrieved and placed in the +LAMMPS variable *VARA*\ . The variable *VARA* can be used in the remainder of +the input script in the same manner as any other LAMMPS variable. **Getting multiple scalar parameters with a single call** .. code-block:: LAMMPS - kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 metal + kim init SW_StillingerWeber_1985_Si__MO_405512056662_005 metal ... - kim_param get A 1 VARA B 1 VARB + kim param get A 1 VARA B 1 VARB -This retrieves the *A* and *B* parameters of the SW potential and stores -them in the LAMMPS variables *VARA* and *VARB*\ . +In this example, it is shown how to retrieve the *A* and *B* parameters of the +SW potential and store them in the LAMMPS variables *VARA* and *VARB*\ . **Getting a range of values from a parameter** @@ -754,9 +846,9 @@ determined by the *formatarg* argument. .. code-block:: LAMMPS - kim_init SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal + kim init SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal ... - kim_param get lambda 7:9 LAM_TeTe LAM_TeZn LAM_TeSe + kim param get lambda 7:9 LAM_TeTe LAM_TeZn LAM_TeSe In this case, *formatarg* is not specified and therefore the default "explicit" mode is used. (The behavior would be the same if the word @@ -766,166 +858,164 @@ lambda retrieved by the *get* operation are placed in the LAMMPS variables .. note:: - In the above example, elements 7--9 of the lambda parameter correspond - to Te-Te, Te-Zm and Te-Se interactions. This can be determined by visiting - the `model page for the specified potential `_ - and looking at its parameter file linked to at the bottom of the page - (file with .param ending) and consulting the README documentation - provided with the driver for the PM being used. A link to the driver - is provided at the top of the model page. + In the above example, elements 7--9 of the lambda parameter correspond to + Te-Te, Te-Zm and Te-Se interactions. This can be determined by visiting the + `model page for the specified potential `_ + and looking at its parameter file linked to at the bottom of the page (file + with .param ending) and consulting the README documentation provided with the + driver for the PM being used. A link to the driver is provided at the top of + the model page. .. code-block:: LAMMPS - kim_init SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal + kim init SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal ... - kim_param get lambda 15:17 LAMS list - variable LAM_VALUE index ${LAMS} - label loop_on_lambda + kim param get lambda 15:17 LAMS list + variable LAM_VALUE index ${LAMS} + label loop_on_lambda ... - ... do something with current value of lambda + ... do something with the current value of lambda ... - next LAM_VALUE - jump SELF loop_on_lambda + next LAM_VALUE + jump SELF loop_on_lambda -In this case, the "list" mode of *formatarg* is used. -The result of the *get* operation is stored in the LAMMPS variable -*LAMS* as a string containing the three retrieved values separated -by spaces, e.g "1.0 2.0 3.0". This can be used in LAMMPS with an -*index* variable to access the values one at a time within a loop -as shown in the example. At each iteration of the loop *LAM_VALUE* -contains the current value of lambda. +In this case, the "list" mode of *formatarg* is used. The result of the *get* +operation is stored in the LAMMPS variable *LAMS* as a string containing the +three retrieved values separated by spaces, e.g "1.0 2.0 3.0". This can be used +in LAMMPS with an *index* variable to access the values one at a time within a +loop as shown in the example. At each iteration of the loop *LAM_VALUE* contains +the current value of lambda. .. code-block:: LAMMPS - kim_init SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal + kim init SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal ... - kim_param get lambda 15:17 LAM split + kim param get lambda 15:17 LAM split -In this case, the "split" mode of *formatarg* is used. -The three values retrieved by the *get* operation are stored in -the three LAMMPS variables *LAM_15*, *LAM_16* and *LAM_17*\ . -The provided name "LAM" is used as prefix and the location in -the lambda array is appended to create the variable names. +In this case, the "split" mode of *formatarg* is used. The three values +retrieved by the *get* operation are stored in the three LAMMPS variables +*LAM_15*, *LAM_16* and *LAM_17*\ . The provided name "LAM" is used as prefix and +the location in the lambda array is appended to create the variable names. **Setting a scalar parameter** .. code-block:: LAMMPS - kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 metal + kim init SW_StillingerWeber_1985_Si__MO_405512056662_005 metal ... - kim_interactions Si - kim_param set gamma 1 2.6 + kim interactions Si + kim param set gamma 1 2.6 Here, the SW potential's gamma parameter is set to 2.6. Note that the *get* -and *set* commands work together, so that a *get* following a *set* -operation will return the new value that was set. For example: +and *set* commands work together, so that a *get* following a *set* operation +will return the new value that was set. For example, .. code-block:: LAMMPS ... - kim_interactions Si - kim_param get gamma 1 ORIG_GAMMA - kim_param set gamma 1 2.6 - kim_param get gamma 1 NEW_GAMMA + kim interactions Si + kim param get gamma 1 ORIG_GAMMA + kim param set gamma 1 2.6 + kim param get gamma 1 NEW_GAMMA ... - print "original gamma = ${ORIG_GAMMA}, new gamma = ${NEW_GAMMA}" + print "original gamma = ${ORIG_GAMMA}, new gamma = ${NEW_GAMMA}" -Here, *ORIG_GAMMA* will contain the original gamma value for the SW -potential, while *NEW_GAMMA* will contain the value 2.6. +Here, *ORIG_GAMMA* will contain the original gamma value for the SW potential, +while *NEW_GAMMA* will contain the value 2.6. **Setting multiple scalar parameters with a single call** .. code-block:: LAMMPS - kim_init SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal + kim init SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal ... - kim_interactions Cd Te - variable VARG equal 2.6 - variable VARS equal 2.0951 - kim_param set gamma 1 ${VARG} sigma 3 ${VARS} + kim interactions Cd Te + variable VARG equal 2.6 + variable VARS equal 2.0951 + kim param set gamma 1 ${VARG} sigma 3 ${VARS} -In this case, the first element of the *gamma* parameter and -third element of the *sigma* parameter are set to 2.6 and 2.0951, -respectively. This example also shows how LAMMPS variables can -be used when setting parameters. +In this case, the first element of the *gamma* parameter and third element of +the *sigma* parameter are set to 2.6 and 2.0951, respectively. This example +also shows how LAMMPS variables can be used when setting parameters. **Setting a range of values of a parameter** .. code-block:: LAMMPS - kim_init SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal + kim init SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal ... - kim_interactions Cd Te Zn Se Hg S - kim_param set sigma 2:6 2.35214 2.23869 2.04516 2.43269 1.80415 + kim interactions Cd Te Zn Se Hg S + kim param set sigma 2:6 2.35214 2.23869 2.04516 2.43269 1.80415 -In this case, elements 2 through 6 of the parameter *sigma* -are set to the values 2.35214, 2.23869, 2.04516, 2.43269 and 1.80415 in -order. +In this case, elements 2 through 6 of the parameter *sigma* are set to the +values 2.35214, 2.23869, 2.04516, 2.43269 and 1.80415 in order. -.. _kim_property command: +.. _property: -Writing material properties computed in LAMMPS to standard KIM property instance format (*kim_property*) +Writing material properties computed in LAMMPS to standard KIM property instance format (*kim property*) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -As explained :ref:`above`, -The OpenKIM system includes a collection of Tests (material property calculation codes), -Models (interatomic potentials), Predictions, and Reference Data (DFT or experiments). -Specifically, a KIM Test is a computation that when coupled with a KIM Model generates -the prediction of that model for a specific material property rigorously defined -by a KIM Property Definition (see the +As explained :ref:`above`, the OpenKIM system includes a +collection of Tests (material property calculation codes), Models (interatomic +potentials), Predictions, and Reference Data (DFT or experiments). Specifically, +a KIM Test is a computation that when coupled with a KIM Model generates the +prediction of that model for a specific material property rigorously defined by +a KIM Property Definition (see the `KIM Properties Framework `__ -for further details). A prediction of a material property for a given model is a specific -numerical realization of a property definition, referred to as a "Property -Instance." The objective of the *kim_property* command is to make it easy to -output material properties in a standardized, machine readable, format that can be easily -ingested by other programs. -Additionally, it aims to make it as easy as possible to convert a LAMMPS script that computes a -material property into a KIM Test that can then be uploaded to `openkim.org `_ +for further details). A prediction of a material property for a given model is a +specific numerical realization of a property definition, referred to as a +"Property Instance." The objective of the *kim property* command is to make it +easy to output material properties in a standardized, machine readable, format +that can be easily ingested by other programs. Additionally, it aims to make it +as easy as possible to convert a LAMMPS script that computes a material property +into a KIM Test that can then be uploaded to +`openkim.org `_ -A developer interested in creating a KIM Test using a LAMMPS script should -first determine whether a property definition that applies to their calculation +A developer interested in creating a KIM Test using a LAMMPS script should first +determine whether a property definition that applies to their calculation already exists in OpenKIM by searching the `properties page `_. If none exists, it is possible to use a locally defined property definition contained in a file until it can be uploaded to the official repository (see below). Once one or more applicable -property definitions have been identified, the *kim_property create*, -*kim_property modify*, *kim_property remove*, and *kim_property destroy*, +property definitions have been identified, the *kim property create*, +*kim property modify*, *kim property remove*, and *kim property destroy*, commands provide an interface to create, set, modify, remove, and destroy -instances of them within a LAMMPS script. Their general syntax is as follows: +instances of them within a LAMMPS script. Their general syntax is as follows, .. code-block:: LAMMPS - kim_property create instance_id property_id - kim_property modify instance_id key key_name key_name_key key_name_value - kim_property remove instance_id key key_name - kim_property destroy instance_id - kim_property dump file + kim property create instance_id property_id + kim property modify instance_id key key_name key_name_key key_name_value + kim property remove instance_id key key_name + kim property destroy instance_id + kim property dump file Here, *instance_id* is a positive integer used to uniquely identify each property instance; (note that the results file can contain multiple property -instances). A property_id is an identifier of a +instances). A *property_id* is an identifier of a `KIM Property Definition `_, which can be (1) a property short name, (2) the full unique ID of the property (including the contributor and date), (3) a file name corresponding to a local -property definition file. Examples of each of these cases are shown below: +property definition file. Examples of each of these cases are shown below, .. code-block:: LAMMPS - kim_property create 1 atomic-mass - kim_property create 2 cohesive-energy-relation-cubic-crystal + kim property create 1 atomic-mass + kim property create 2 cohesive-energy-relation-cubic-crystal .. code-block:: LAMMPS - kim_property create 1 tag:brunnels@noreply.openkim.org,2016-05-11:property/atomic-mass - kim_property create 2 tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-energy-relation-cubic-crystal + kim property create 1 tag:brunnels@noreply.openkim.org,2016-05-11:property/atomic-mass + kim property create 2 tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-energy-relation-cubic-crystal .. code-block:: LAMMPS - kim_property create 1 new-property.edn - kim_property create 2 /home/mary/marys-kim-properties/dissociation-energy.edn + kim property create 1 new-property.edn + kim property create 2 /home/mary/marys-kim-properties/dissociation-energy.edn -In the last example, "new-property.edn" and "/home/mary/marys-kim-properties/dissociation-energy.edn" are the -names of files that contain user-defined (local) property definitions. +In the last example, "new-property.edn" and +"/home/mary/marys-kim-properties/dissociation-energy.edn" are the names of files +that contain user-defined (local) property definitions. A KIM property instance takes the form of a "map," i.e. a set of key-value pairs akin to Perl's hash, Python's dictionary, or Java's Hashtable. It @@ -944,13 +1034,13 @@ as stipulated in the property definition. Each map assigned to a *key_name* must contain the *key_name_key* "source-value" and an associated *key_name_value* of the appropriate type (as defined in the relevant KIM Property Definition). For keys that are - defined as having physical units, the - "source-unit" *key_name_key* must also be given a string value recognized - by `GNU units `_. + defined as having physical units, the "source-unit" *key_name_key* must also + be given a string value recognized by + `GNU units `_. -Once a *kim_property create* command has been given to instantiate a property +Once a *kim property create* command has been given to instantiate a property instance, maps associated with the property's keys can be edited using the -*kim_property modify* command. In using this command, the special keyword +*kim property modify* command. In using this command, the special keyword "key" should be given, followed by the property key name and the key-value pair in the map associated with the key that is to be set. For example, the `atomic-mass `_ @@ -959,37 +1049,37 @@ An instance of this property could be created like so: .. code-block:: LAMMPS - kim_property create 1 atomic-mass - kim_property modify 1 key species source-value Al - kim_property modify 1 key mass source-value 26.98154 - kim_property modify 1 key mass source-unit amu + kim property create 1 atomic-mass + kim property modify 1 key species source-value Al + kim property modify 1 key mass source-value 26.98154 + kim property modify 1 key mass source-unit amu or, equivalently, .. code-block:: LAMMPS - kim_property create 1 atomic-mass - kim_property modify 1 key species source-value Al & + kim property create 1 atomic-mass + kim property modify 1 key species source-value Al & key mass source-value 26.98154 & source-unit amu -*kim_property* Usage Examples and Further Clarifications +*kim property* Usage Examples and Further Clarifications ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ **Create** .. code-block:: LAMMPS - kim_property create instance_id property_id + kim property create instance_id property_id -The *kim_property create* command takes as input a property instance ID and the +The *kim property create* command takes as input a property instance ID and the property definition name, and creates an initial empty property instance data structure. For example, .. code-block:: LAMMPS - kim_property create 1 atomic-mass - kim_property create 2 cohesive-energy-relation-cubic-crystal + kim property create 1 atomic-mass + kim property create 2 cohesive-energy-relation-cubic-crystal creates an empty property instance of the "atomic-mass" property definition with instance ID 1 and an empty instance of the @@ -1002,32 +1092,32 @@ path of a file containing a valid property definition. For example, .. code-block:: LAMMPS - kim_property create 1 new-property.edn + kim property create 1 new-property.edn where "new-property.edn" refers to a file name containing a new property definition that does not exist in OpenKIM. If the *property_id* given cannot be found in OpenKIM and no file of this name containing a valid property definition can be found, this command will produce -an error with an appropriate message. Calling *kim_property create* with the +an error with an appropriate message. Calling *kim property create* with the same instance ID multiple times will also produce an error. **Modify** .. code-block:: LAMMPS - kim_property modify instance_id key key_name key_name_key key_name_value + kim property modify instance_id key key_name key_name_key key_name_value -The *kim_property modify* command incrementally builds the property instance -by receiving property definition keys along with associated arguments. Each +The *kim property modify* command incrementally builds the property instance +by receiving property definition keys along with associated arguments. Each *key_name* is associated with a map containing one or more key-value pairs (in the form of *key_name_key*-*key_name_value* pairs). For example, .. code-block:: LAMMPS - kim_property modify 1 key species source-value Al - kim_property modify 1 key mass source-value 26.98154 - kim_property modify 1 key mass source-unit amu + kim property modify 1 key species source-value Al + kim property modify 1 key mass source-value 26.98154 + kim property modify 1 key mass source-unit amu where the special keyword "key" is followed by a *key_name* ("species" or "mass" in the above) and one or more key-value pairs. These key-value pairs @@ -1036,7 +1126,7 @@ command line is reached. Thus, the above could equivalently be written as .. code-block:: LAMMPS - kim_property modify 1 key species source-value Al & + kim property modify 1 key species source-value Al & key mass source-value 26.98154 & key mass source-unit amu @@ -1044,19 +1134,18 @@ As an example of modifying multiple key-value pairs belonging to the map of a single property key, the following command modifies the map of the "cohesive-potential-energy" property key to contain the key "source-unit" which is assigned a value of "eV" and the key "digits" which is assigned a value of -5: +5, .. code-block:: LAMMPS - kim_property modify 2 key cohesive-potential-energy source-unit eV digits 5 + kim property modify 2 key cohesive-potential-energy source-unit eV digits 5 .. note:: - The relevant data types of the values in the map are handled - automatically based on the specification of the key in the - KIM Property Definition. In the example above, - this means that the value "eV" will automatically be interpreted as a string - while the value 5 will be interpreted as an integer. + The relevant data types of the values in the map are handled automatically + based on the specification of the key in the KIM Property Definition. In + the example above, this means that the value "eV" will automatically be + interpreted as a string while the value 5 will be interpreted as an integer. The values contained in maps can either be scalars, as in all of the examples above, or arrays depending on which is stipulated in the corresponding Property @@ -1067,7 +1156,7 @@ dimensionality of the array. .. note:: - All array indexing used by *kim_property modify* is one-based, i.e. the + All array indexing used by *kim property modify* is one-based, i.e. the indices are enumerated 1, 2, 3, ... .. note:: @@ -1088,20 +1177,20 @@ of the "species" property key, we can do so by issuing: .. code-block:: LAMMPS - kim_property modify 2 key species source-value 1 Al - kim_property modify 2 key species source-value 2 Al - kim_property modify 2 key species source-value 3 Al - kim_property modify 2 key species source-value 4 Al + kim property modify 2 key species source-value 1 Al + kim property modify 2 key species source-value 2 Al + kim property modify 2 key species source-value 3 Al + kim property modify 2 key species source-value 4 Al .. note:: No declaration of the number of elements in this array was given; - *kim_property modify* will automatically handle memory management to allow + *kim property modify* will automatically handle memory management to allow an arbitrary number of elements to be added to the array. .. note:: - In the event that *kim_property modify* is used to set the value of an + In the event that *kim property modify* is used to set the value of an array index without having set the values of all lesser indices, they will be assigned default values based on the data type associated with the key in the map: @@ -1124,8 +1213,8 @@ of the "species" property key, we can do so by issuing: .. code-block:: LAMMPS - kim_property create 2 cohesive-energy-relation-cubic-crystal - kim_property modify 2 key species source-value 4 Al + kim property create 2 cohesive-energy-relation-cubic-crystal + kim property modify 2 key species source-value 4 Al will result in the "source-value" key in the map for the property key "species" being assigned the array ["", "", "", "Al"]. @@ -1137,12 +1226,12 @@ included). Thus, the snippet above could equivalently be written: .. code-block:: LAMMPS - kim_property modify 2 key species source-value 1:4 Al Al Al Al + kim property modify 2 key species source-value 1:4 Al Al Al Al Calling this command with a non-positive index, e.g. -``kim_property modify 2 key species source-value 0 Al``, or an incorrect +``kim property modify 2 key species source-value 0 Al``, or an incorrect number of input arguments, e.g. -``kim_property modify 2 key species source-value 1:4 Al Al``, will result in an +``kim property modify 2 key species source-value 1:4 Al Al``, will result in an error. As an example of modifying multidimensional arrays, consider the "basis-atoms" @@ -1165,36 +1254,36 @@ each row at a time using colon notation: .. code-block:: LAMMPS - kim_property modify 2 key basis-atom-coordinates source-value 1 1:3 0.0 0.0 0.0 - kim_property modify 2 key basis-atom-coordinates source-value 2 1:3 0.5 0.5 0.0 - kim_property modify 2 key basis-atom-coordinates source-value 3 1:3 0.5 0.0 0.5 - kim_property modify 2 key basis-atom-coordinates source-value 4 1:3 0.0 0.5 0.5 + kim property modify 2 key basis-atom-coordinates source-value 1 1:3 0.0 0.0 0.0 + kim property modify 2 key basis-atom-coordinates source-value 2 1:3 0.5 0.5 0.0 + kim property modify 2 key basis-atom-coordinates source-value 3 1:3 0.5 0.0 0.5 + kim property modify 2 key basis-atom-coordinates source-value 4 1:3 0.0 0.5 0.5 Where the first index given refers to a row and the second index refers to a column. We could, instead, choose to set each column at a time like so: .. code-block:: LAMMPS - kim_property modify 2 key basis-atom-coordinates source-value 1:4 1 0.0 0.5 0.5 0.0 & + kim property modify 2 key basis-atom-coordinates source-value 1:4 1 0.0 0.5 0.5 0.0 & key basis-atom-coordinates source-value 1:4 2 0.0 0.5 0.0 0.5 & key basis-atom-coordinates source-value 1:4 3 0.0 0.0 0.5 0.5 .. note:: - Multiple calls of *kim_property modify* made for the same instance ID + Multiple calls of *kim property modify* made for the same instance ID can be combined into a single invocation, meaning the following are both valid: .. code-block:: LAMMPS - kim_property modify 2 key basis-atom-coordinates source-value 1 1:3 0.0 0.0 0.0 & + kim property modify 2 key basis-atom-coordinates source-value 1 1:3 0.0 0.0 0.0 & key basis-atom-coordinates source-value 2 1:3 0.5 0.5 0.0 & key basis-atom-coordinates source-value 3 1:3 0.5 0.0 0.5 & key basis-atom-coordinates source-value 4 1:3 0.0 0.5 0.5 .. code-block:: LAMMPS - kim_property modify 2 key short-name source-value 1 fcc & + kim property modify 2 key short-name source-value 1 fcc & key species source-value 1:4 Al Al Al Al & key a source-value 1:5 3.9149 4.0000 4.032 4.0817 4.1602 & source-unit angstrom & @@ -1211,46 +1300,46 @@ column. We could, instead, choose to set each column at a time like so: .. code-block:: LAMMPS - kim_property modify 2 key basis-atom-coordinates 1 1:3 0.0 0.0 0.0 + kim property modify 2 key basis-atom-coordinates 1 1:3 0.0 0.0 0.0 is valid but .. code-block:: LAMMPS - kim_property modify 2 key basis-atom-coordinates 1:2 1:3 0.0 0.0 0.0 0.0 0.0 0.0 + kim property modify 2 key basis-atom-coordinates 1:2 1:3 0.0 0.0 0.0 0.0 0.0 0.0 is not. .. note:: - After one sets a value in a map with the *kim_property modify* command, + After one sets a value in a map with the *kim property modify* command, additional calls will overwrite the previous value. **Remove** .. code-block:: LAMMPS - kim_property remove instance_id key key_name + kim property remove instance_id key key_name -The *kim_property remove* command can be used to remove a property key from a +The *kim property remove* command can be used to remove a property key from a property instance. For example, .. code-block:: LAMMPS - kim_property remove 2 key basis-atom-coordinates + kim property remove 2 key basis-atom-coordinates **Destroy** .. code-block:: LAMMPS - kim_property destroy instance_id + kim property destroy instance_id -The *kim_property destroy* command deletes a previously created property +The *kim property destroy* command deletes a previously created property instance ID. For example, .. code-block:: LAMMPS - kim_property destroy 2 + kim property destroy 2 .. note:: @@ -1259,22 +1348,22 @@ instance ID. For example, **Dump** -The *kim_property dump* command can be used to write the content of all +The *kim property dump* command can be used to write the content of all currently defined property instances to a file: .. code-block:: LAMMPS - kim_property dump file + kim property dump file For example, .. code-block:: LAMMPS - kim_property dump results.edn + kim property dump results.edn .. note:: - Issuing the *kim_property dump* command clears all existing property + Issuing the *kim property dump* command clears all existing property instances from memory. Citation of OpenKIM IMs @@ -1283,32 +1372,32 @@ Citation of OpenKIM IMs When publishing results obtained using OpenKIM IMs researchers are requested to cite the OpenKIM project :ref:`(Tadmor) `, KIM API :ref:`(Elliott) `, and the specific IM codes used in the simulations, -in addition to the relevant scientific references for the IM. -The citation format for an IM is displayed on its page on -`OpenKIM `_ along with the corresponding BibTex file, -and is automatically added to the LAMMPS citation reminder. +in addition to the relevant scientific references for the IM. The citation +format for an IM is displayed on its page on +`OpenKIM `_ along with the corresponding BibTex file, and +is automatically added to the LAMMPS citation reminder. -Citing the IM software (KIM infrastructure and specific PM or SM codes) -used in the simulation gives credit to the researchers who developed them -and enables open source efforts like OpenKIM to function. +Citing the IM software (KIM infrastructure and specific PM or SM codes) used in +the simulation gives credit to the researchers who developed them and enables +open source efforts like OpenKIM to function. Restrictions """""""""""" -The set of *kim_commands* is part of the KIM package. It is only enabled if -LAMMPS is built with that package. A requirement for the KIM package, -is the KIM API library that must be downloaded from the -`OpenKIM website `_ and installed before -LAMMPS is compiled. When installing LAMMPS from binary, the kim-api package -is a dependency that is automatically downloaded and installed. The *kim_query* -command requires the *libcurl* library to be installed. The *kim_property* +The *kim* command is part of the KIM package. It is only enabled if LAMMPS is +built with that package. A requirement for the KIM package, is the KIM API +library that must be downloaded from the +`OpenKIM website `_ and installed before LAMMPS is +compiled. When installing LAMMPS from binary, the kim-api package is a +dependency that is automatically downloaded and installed. The *kim query* +command requires the *libcurl* library to be installed. The *kim property* command requires *Python* 3.6 or later and the *kim-property* python package to -be installed. See the KIM section of the :doc:`Packages details ` -for details. +be installed. See the KIM section of the +:doc:`Packages details ` for details. -Furthermore, when using *kim_commands* to run KIM SMs, any packages required -by the native potential being used or other commands or fixes that it invokes -must be installed. +Furthermore, when using *kim* command to run KIM SMs, any packages required by +the native potential being used or other commands or fixes that it invokes must +be installed. Related commands """""""""""""""" From 4cd42093a02fcb55ac61c6b5149a744acdd09d0e Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Tue, 16 Feb 2021 16:47:12 -0600 Subject: [PATCH 134/731] fixed the correct models for extra tests and update the command interface --- doc/src/Build_extras.rst | 23 ++++++++++++----------- 1 file changed, 12 insertions(+), 11 deletions(-) diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index 8f1154a167..60d5ad09af 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -258,18 +258,18 @@ To build with this package, the KIM library with API v2 must be downloaded and built on your system. It must include the KIM models that you want to use with LAMMPS. -If you would like to use the :doc:`kim_query ` +If you would like to use the :doc:`kim query ` command, you also need to have libcurl installed with the matching development headers and the curl-config tool. -If you would like to use the :doc:`kim_property ` +If you would like to use the :doc:`kim property ` command, you need to build LAMMPS with the PYTHON package installed and linked to Python 3.6 or later. See the :ref:`PYTHON package build info ` for more details on this. After successfully building LAMMPS with Python, you -also need to install the kim-property Python package, which can be easily done using -*pip* as ``pip install kim-property``, or from the *conda-forge* channel as -``conda install kim-property`` if LAMMPS is built in Conda. More detailed -information is available at: +also need to install the ``kim-property`` Python package, which can be easily +done using *pip* as ``pip install kim-property``, or from the *conda-forge* +channel as ``conda install kim-property`` if LAMMPS is built in Conda. More +detailed information is available at: `kim-property installation `_. In addition to installing the KIM API, it is also necessary to install the @@ -309,7 +309,7 @@ minutes to hours) to build. Of course you only need to do that once.) You can download and build the KIM library manually if you prefer; follow the instructions in ``lib/kim/README``. You can also do - this in one step from the lammps/src dir, using a command like + this in one step from the lammps/src directory, using a command like these, which simply invoke the ``lib/kim/Install.py`` script with the specified args. @@ -329,7 +329,7 @@ minutes to hours) to build. Of course you only need to do that once.) .. code-block:: make - LMP_INC = -DLMP_NO_SSL_CHECK + LMP_INC = -DLMP_NO_SSL_CHECK Debugging OpenKIM web queries in LAMMPS ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ @@ -377,10 +377,11 @@ Enabling the extra unit tests have some requirements, Conda. More detailed information is available at: `kim-property installation `_. * It is also necessary to install - ``EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000``, and - ``EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005`` KIM models. + ``EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000``, + ``EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005``, and + ``LennardJones612_UniversalShifted__MO_959249795837_003`` KIM models. See `Obtaining KIM Models `_ - to learn how to install a pre-build binary of the OpenKIM Repository of + to learn how to install a pre-built binary of the OpenKIM Repository of Models or see `Installing KIM Models `_ to learn how to install the specific KIM models. From 0e465516325de08ffc6cca430ca4c294e94b36aa Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Tue, 16 Feb 2021 16:47:57 -0600 Subject: [PATCH 135/731] Remove the old command interface and update the kim command as the only one --- doc/src/Commands_all.rst | 6 +----- 1 file changed, 1 insertion(+), 5 deletions(-) diff --git a/doc/src/Commands_all.rst b/doc/src/Commands_all.rst index a38bd5f0db..132425948e 100644 --- a/doc/src/Commands_all.rst +++ b/doc/src/Commands_all.rst @@ -60,11 +60,7 @@ An alphabetic list of all general LAMMPS commands. * :doc:`include ` * :doc:`info ` * :doc:`jump ` - * :doc:`kim_init ` - * :doc:`kim_interactions ` - * :doc:`kim_param ` - * :doc:`kim_property ` - * :doc:`kim_query ` + * :doc:`kim ` * :doc:`kspace_modify ` * :doc:`kspace_style ` * :doc:`label