diff --git a/src/force/force.cu b/src/force/force.cu index ae6adf26b..a4a4fa0ac 100644 --- a/src/force/force.cu +++ b/src/force/force.cu @@ -4,9 +4,7 @@ GPUMD 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 3 of the License, or - (at your option) any later version. - GPUMD is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of + (at your option) any later version. GPUMD 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 @@ -31,23 +29,20 @@ The driver class calculating force and related quantities. #include "utilities/error.cuh" #include "utilities/read_file.cuh" #include +#include #define BLOCK_SIZE 128 -Force::Force(void) { is_fcp = false; } +Force::Force(void) { is_fcp = false; has_non_nep = false; } void Force::parse_potential( const char** param, int num_param, const Box& box, const int number_of_atoms) { - static int num_calls = 0; - if (num_calls++ != 0) { - PRINT_INPUT_ERROR("potential keyword can only be used once.\n"); - } - if (num_param != 2 && num_param != 3) { PRINT_INPUT_ERROR("potential should have 1 or 2 parameters.\n"); } - + + std::unique_ptr potential; FILE* fid_potential = my_fopen(param[1], "r"); char potential_name[20]; int count = fscanf(fid_potential, "%s", potential_name); @@ -55,7 +50,8 @@ void Force::parse_potential( PRINT_INPUT_ERROR("reading error for potential file."); } int num_types = get_number_of_types(fid_potential); - + number_of_atoms_ = number_of_atoms; + bool is_nep = false; // determine the potential if (strcmp(potential_name, "tersoff_1989") == 0) { potential.reset(new Tersoff1989(fid_potential, num_types, number_of_atoms)); @@ -96,18 +92,29 @@ void Force::parse_potential( } potential.reset(new NEP3_MULTIGPU(num_gpus, param[1], number_of_atoms, partition_direction)); } + is_nep = true; } else if (strcmp(potential_name, "lj") == 0) { potential.reset(new LJ(fid_potential, num_types, number_of_atoms)); } else { PRINT_INPUT_ERROR("illegal potential model.\n"); } - fclose(fid_potential); + potential->N1 = 0; potential->N2 = number_of_atoms; + + // Move the pointer into the list of potentials + potentials.push_back(std::move(potential)); + // Check if a non-NEP potential has previously been defined + has_non_nep = has_non_nep || !is_nep; + if(potentials.size() > 1 && has_non_nep) { + PRINT_INPUT_ERROR("Multiple potentials may only be used with NEP potentials.\n"); + } } + + int Force::get_number_of_types(FILE* fid_potential) { int num_of_types; @@ -375,6 +382,34 @@ static __global__ void gpu_apply_pbc(int N, Box box, double* g_x, double* g_y, d } } + + +static __global__ void gpu_average_properties(int N, double* g_potential, double* g_force, double* g_virial, double denominator) +{ + int n1 = blockIdx.x * blockDim.x + threadIdx.x; + if (n1 < N) { + g_potential[n1] /= denominator; + g_force[n1 + 0 * N] /= denominator; + g_force[n1 + 1 * N] /= denominator; + g_force[n1 + 2 * N] /= denominator; + g_virial[n1 + 0 * N] /= denominator; + g_virial[n1 + 1 * N] /= denominator; + g_virial[n1 + 2 * N] /= denominator; + g_virial[n1 + 3 * N] /= denominator; + g_virial[n1 + 4 * N] /= denominator; + g_virial[n1 + 5 * N] /= denominator; + g_virial[n1 + 6 * N] /= denominator; + g_virial[n1 + 7 * N] /= denominator; + g_virial[n1 + 8 * N] /= denominator; + } +} + + +void Force::set_multiple_potentials_mode(std::string mode) +{ + multiple_potentials_mode_ = mode; +} + void Force::compute( Box& box, GPU_Vector& position_per_atom, @@ -395,10 +430,30 @@ void Force::compute( number_of_atoms, force_per_atom.data(), force_per_atom.data() + number_of_atoms, force_per_atom.data() + number_of_atoms * 2, potential_per_atom.data(), virial_per_atom.data()); CUDA_CHECK_KERNEL - - potential->compute( - box, type, position_per_atom, potential_per_atom, force_per_atom, virial_per_atom); - + + if(multiple_potentials_mode_.compare("observe") == 0) + { + // If observing, calculate using main potential only + potentials[0]->compute( + box, type, position_per_atom, potential_per_atom, force_per_atom, virial_per_atom); + } + else if(multiple_potentials_mode_.compare("average") == 0) + { + // Calculate average potential, force and virial per atom. + for (int i = 0; i < potentials.size(); i++){ + // potential->compute automatically adds the properties + potentials[i]->compute( + box, type, position_per_atom, potential_per_atom, force_per_atom, virial_per_atom); + } + // Compute average and copy properties back into original vectors. + gpu_average_properties<<<(number_of_atoms - 1) / 128 + 1, 128>>>( + number_of_atoms, potential_per_atom.data(), force_per_atom.data(), virial_per_atom.data(), (double)potentials.size()); + CUDA_CHECK_KERNEL + } + else { + PRINT_INPUT_ERROR("Invalid mode for multiple potentials.\n"); + } + if (compute_hnemd_) { // the virial tensor: // xx xy xz 0 3 4 @@ -612,8 +667,28 @@ void Force::compute( force_per_atom.data() + number_of_atoms * 2, potential_per_atom.data(), virial_per_atom.data()); CUDA_CHECK_KERNEL - potential->compute( - box, type, position_per_atom, potential_per_atom, force_per_atom, virial_per_atom); + if(multiple_potentials_mode_.compare("observe") == 0) + { + // If observing, calculate using main potential only + potentials[0]->compute( + box, type, position_per_atom, potential_per_atom, force_per_atom, virial_per_atom); + } + else if(multiple_potentials_mode_.compare("average") == 0) + { + // Calculate average potential, force and virial per atom. + for (int i = 0; i < potentials.size(); i++){ + // potential->compute automatically adds the properties + potentials[i]->compute( + box, type, position_per_atom, potential_per_atom, force_per_atom, virial_per_atom); + } + // Compute average and copy properties back into original vectors. + gpu_average_properties<<<(number_of_atoms - 1) / 128 + 1, 128>>>( + number_of_atoms, potential_per_atom.data(), force_per_atom.data(), virial_per_atom.data(), (double)potentials.size()); + CUDA_CHECK_KERNEL + } + else { + PRINT_INPUT_ERROR("Invalid mode for multiple potentials.\n"); + } if (compute_hnemd_) { // the virial tensor: diff --git a/src/force/force.cuh b/src/force/force.cuh index e663025e8..1744ce3ee 100644 --- a/src/force/force.cuh +++ b/src/force/force.cuh @@ -61,14 +61,18 @@ public: const std::vector& type, const std::vector& type_size, const double T); + void set_multiple_potentials_mode(std::string mode); bool compute_hnemd_ = false; int compute_hnemdec_ = -1; double hnemd_fe_[3]; double temperature; GPU_Vector coefficient; + std::vector> potentials; private: + int number_of_atoms_ = -1; bool is_fcp = false; - std::unique_ptr potential; + bool has_non_nep = false; + std::string multiple_potentials_mode_ = "observe"; // "observe" or "average" }; diff --git a/src/main_gpumd/run.cu b/src/main_gpumd/run.cu index 6ae51484e..26053bc9c 100644 --- a/src/main_gpumd/run.cu +++ b/src/main_gpumd/run.cu @@ -154,7 +154,7 @@ void Run::execute_run_in() void Run::perform_a_run() { integrate.initialize(N, time_step, group); - measure.initialize(number_of_steps, time_step, box, group, force, atom); + measure.initialize(number_of_steps, time_step, box, group, atom, force); #ifdef USE_PLUMED if (measure.plmd.use_plumed == 1) { @@ -188,7 +188,7 @@ void Run::perform_a_run() measure.process( number_of_steps, step, integrate.fixed_group, global_time, integrate.temperature2, - integrate.ensemble->energy_transferred, box, group, thermo, atom); + integrate.ensemble->energy_transferred, box, group, thermo, atom, force); velocity.correct_velocity( step, atom.cpu_mass, atom.position_per_atom, atom.cpu_position_per_atom, @@ -291,6 +291,8 @@ void Run::parse_one_keyword(std::vector& tokens) measure.dump_force.parse(param, num_param, group); } else if (strcmp(param[0], "dump_exyz") == 0) { measure.dump_exyz.parse(param, num_param); + } else if (strcmp(param[0], "dump_observer") == 0) { + measure.dump_observer.parse(param, num_param); } else if (strcmp(param[0], "compute_dos") == 0) { measure.dos.parse(param, num_param, group); } else if (strcmp(param[0], "compute_sdc") == 0) { diff --git a/src/measure/dump_observer.cu b/src/measure/dump_observer.cu new file mode 100644 index 000000000..5db47e8a2 --- /dev/null +++ b/src/measure/dump_observer.cu @@ -0,0 +1,318 @@ +/* + Copyright 2017 Zheyong Fan, Ville Vierimaa, Mikko Ervasti, and Ari Harju + This file is part of GPUMD. + GPUMD 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 3 of the License, or + (at your option) any later version. + GPUMD 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 GPUMD. If not, see . +*/ + +/*-----------------------------------------------------------------------------------------------100 +Dump energy/force/virial with all loaded potentials at a given interval. +--------------------------------------------------------------------------------------------------*/ + +#include "dump_observer.cuh" +#include "model/box.cuh" +#include "utilities/error.cuh" +#include "utilities/common.cuh" +#include "parse_utilities.cuh" +#include "utilities/error.cuh" +#include "utilities/gpu_vector.cuh" +#include "utilities/read_file.cuh" +#include +#include + + +static __global__ void gpu_sum(const int N, const double* g_data, double* g_data_sum) +{ + int number_of_rounds = (N - 1) / 1024 + 1; + __shared__ double s_data[1024]; + s_data[threadIdx.x] = 0.0; + for (int round = 0; round < number_of_rounds; ++round) { + int n = threadIdx.x + round * 1024; + if (n < N) { + s_data[threadIdx.x] += g_data[n + blockIdx.x * N]; + } + } + __syncthreads(); + for (int offset = blockDim.x >> 1; offset > 0; offset >>= 1) { + if (threadIdx.x < offset) { + s_data[threadIdx.x] += s_data[threadIdx.x + offset]; + } + __syncthreads(); + } + if (threadIdx.x == 0) { + g_data_sum[blockIdx.x] = s_data[0]; + } +} + + +static __global__ void initialize_properties( + int N, double* g_fx, double* g_fy, double* g_fz, double* g_pe, double* g_virial) +{ + int n1 = blockIdx.x * blockDim.x + threadIdx.x; + if (n1 < N) { + g_fx[n1] = 0.0; + g_fy[n1] = 0.0; + g_fz[n1] = 0.0; + g_pe[n1] = 0.0; + g_virial[n1 + 0 * N] = 0.0; + g_virial[n1 + 1 * N] = 0.0; + g_virial[n1 + 2 * N] = 0.0; + g_virial[n1 + 3 * N] = 0.0; + g_virial[n1 + 4 * N] = 0.0; + g_virial[n1 + 5 * N] = 0.0; + g_virial[n1 + 6 * N] = 0.0; + g_virial[n1 + 7 * N] = 0.0; + g_virial[n1 + 8 * N] = 0.0; + } +} + + +void Dump_Observer::parse(const char** param, int num_param) +{ + dump_ = true; + printf("Dump observer.\n"); + + if (num_param != 5) { + PRINT_INPUT_ERROR("dump_observer should have 4 parameters."); + } + mode_ = param[1]; + if (mode_.compare("observe") != 0 && mode_.compare("average") != 0) { + PRINT_INPUT_ERROR("observer mode should be 'observe' or 'average'"); + } + if (!is_valid_int(param[2], &dump_interval_)) { + PRINT_INPUT_ERROR("dump interval should be an integer."); + } + if (dump_interval_ <= 0) { + PRINT_INPUT_ERROR("dump interval should > 0."); + } + + printf(" every %d steps.\n", dump_interval_); + + if (!is_valid_int(param[3], &has_velocity_)) { + PRINT_INPUT_ERROR("has_velocity should be an integer."); + } + if (has_velocity_ == 0) { + printf(" without velocity data.\n"); + } else { + printf(" with velocity data.\n"); + } + + if (!is_valid_int(param[4], &has_force_)) { + PRINT_INPUT_ERROR("has_force should be an integer."); + } + if (has_force_ == 0) { + printf(" without force data.\n"); + } else { + printf(" with force data.\n"); + } + + if (mode_.compare("observe") == 0) { + printf(" evaluate all potentials every %d steps.\n", dump_interval_); + } + else if (mode_.compare("average") == 0){ + printf(" use the average potential in the molecular dynamics run, and dump every %d steps.\n", dump_interval_); + } +} + +void Dump_Observer::preprocess(const int number_of_atoms, const int number_of_potentials, Force& force) +{ + // Setup a dump_exyz with the dump_interval for dump_observer. + force.set_multiple_potentials_mode(mode_); + if (dump_) { + const int number_of_files = (mode_.compare("observe") == 0) ? number_of_potentials : 1; + for (int i = 0; i < number_of_files; i++){ + const std::string file_number = (number_of_files == 1) ? "" : std::to_string(i); + std::string filename = "observer" + file_number + ".xyz"; + files_.push_back(my_fopen(filename.c_str(), "a")); + } + gpu_total_virial_.resize(6); + cpu_total_virial_.resize(6); + if (has_force_) { + cpu_force_per_atom_.resize(number_of_atoms * 3); + } + } +} + +void Dump_Observer::process( + int step, + const double global_time, + Box& box, + Atom& atom, + Force& force, + GPU_Vector& thermo) +{ + // Only run if should dump, since forces have to be recomputed with each potential. + if (!dump_) + return; + if ((step + 1) % dump_interval_ != 0) + return; + if(mode_.compare("observe") == 0) + { + // If observing, calculate properties with all potentials. + const int number_of_potentials = force.potentials.size(); + const int number_of_atoms = atom.type.size(); + // Loop backwards over files to evaluate the main potential last, keeping it's properties intact + for (int potential_index = number_of_potentials-1; potential_index >= 0; potential_index--) { + // Set potential/force/virials to zero + initialize_properties<<<(number_of_atoms - 1) / 128 + 1, 128>>>( + number_of_atoms, atom.force_per_atom.data(), atom.force_per_atom.data() + number_of_atoms, + atom.force_per_atom.data() + number_of_atoms * 2, atom.potential_per_atom.data(), atom.virial_per_atom.data()); + CUDA_CHECK_KERNEL + // Compute new potential properties + force.potentials[potential_index]->compute(box, atom.type, atom.position_per_atom, + atom.potential_per_atom, atom.force_per_atom, atom.virial_per_atom); + // Write properties + write(step, global_time, box, atom.cpu_atom_symbol, atom.cpu_type, atom.position_per_atom, + atom.cpu_position_per_atom, atom.velocity_per_atom, atom.cpu_velocity_per_atom, + atom.force_per_atom, atom.virial_per_atom, thermo, potential_index); + } + } + else if(mode_.compare("average") == 0) + { + // If average, dump already computed properties to file. + write(step, global_time, box, atom.cpu_atom_symbol, atom.cpu_type, atom.position_per_atom, + atom.cpu_position_per_atom, atom.velocity_per_atom, atom.cpu_velocity_per_atom, + atom.force_per_atom, atom.virial_per_atom, thermo, 0); + } + else { + PRINT_INPUT_ERROR("Invalid observer mode.\n"); + } +} + + +void Dump_Observer::output_line2( + const double time, + const Box& box, + const std::vector& cpu_atom_symbol, + GPU_Vector& virial_per_atom, + GPU_Vector& gpu_thermo, + FILE* fid_) +{ + // time + fprintf(fid_, "Time=%.8f", time * TIME_UNIT_CONVERSION); // output time is in units of fs + + // PBC + fprintf( + fid_, " pbc=\"%c %c %c\"", box.pbc_x ? 'T' : 'F', box.pbc_y ? 'T' : 'F', box.pbc_z ? 'T' : 'F'); + + // box + if (box.triclinic == 0) { + fprintf( + fid_, " Lattice=\"%.8f %.8f %.8f %.8f %.8f %.8f %.8f %.8f %.8f\"", box.cpu_h[0], 0.0, 0.0, + 0.0, box.cpu_h[1], 0.0, 0.0, 0.0, box.cpu_h[2]); + } else { + fprintf( + fid_, " Lattice=\"%.8f %.8f %.8f %.8f %.8f %.8f %.8f %.8f %.8f\"", box.cpu_h[0], box.cpu_h[3], + box.cpu_h[6], box.cpu_h[1], box.cpu_h[4], box.cpu_h[7], box.cpu_h[2], box.cpu_h[5], + box.cpu_h[8]); + } + + // energy and virial (symmetric tensor) in eV, and stress (symmetric tensor) in eV/A^3 + double cpu_thermo[8]; + gpu_thermo.copy_to_host(cpu_thermo, 8); + const int N = virial_per_atom.size() / 9; + gpu_sum<<<6, 1024>>>(N, virial_per_atom.data(), gpu_total_virial_.data()); + gpu_total_virial_.copy_to_host(cpu_total_virial_.data()); + + fprintf(fid_, " energy=%.8f", cpu_thermo[1]); + fprintf( + fid_, " virial=\"%.8f %.8f %.8f %.8f %.8f %.8f %.8f %.8f %.8f\"", cpu_total_virial_[0], + cpu_total_virial_[3], cpu_total_virial_[4], cpu_total_virial_[3], cpu_total_virial_[1], + cpu_total_virial_[5], cpu_total_virial_[4], cpu_total_virial_[5], cpu_total_virial_[2]); + fprintf( + fid_, " stress=\"%.8f %.8f %.8f %.8f %.8f %.8f %.8f %.8f %.8f\"", cpu_thermo[2], cpu_thermo[5], + cpu_thermo[6], cpu_thermo[5], cpu_thermo[3], cpu_thermo[7], cpu_thermo[6], cpu_thermo[7], + cpu_thermo[4]); + + // Properties + fprintf(fid_, " Properties=species:S:1:pos:R:3"); + + if (has_velocity_) { + fprintf(fid_, ":vel:R:3"); + } + if (has_force_) { + fprintf(fid_, ":forces:R:3"); + } + + // Over + fprintf(fid_, "\n"); +} + +void Dump_Observer::write( + const int step, + const double global_time, + const Box& box, + const std::vector& cpu_atom_symbol, + const std::vector& cpu_type, + GPU_Vector& position_per_atom, + std::vector& cpu_position_per_atom, + GPU_Vector& velocity_per_atom, + std::vector& cpu_velocity_per_atom, + GPU_Vector& force_per_atom, + GPU_Vector& virial_per_atom, + GPU_Vector& gpu_thermo, + const int file_index) +{ + if (!dump_) + return; + if ((step + 1) % dump_interval_ != 0) + return; + + const int num_atoms_total = position_per_atom.size() / 3; + FILE* fid_ = files_[file_index]; + position_per_atom.copy_to_host(cpu_position_per_atom.data()); + if (has_velocity_) { + velocity_per_atom.copy_to_host(cpu_velocity_per_atom.data()); + } + if (has_force_) { + force_per_atom.copy_to_host(cpu_force_per_atom_.data()); + } + + // line 1 + fprintf(fid_, "%d\n", num_atoms_total); + + // line 2 + output_line2(global_time, box, cpu_atom_symbol, virial_per_atom, gpu_thermo, fid_); + + // other lines + for (int n = 0; n < num_atoms_total; n++) { + fprintf(fid_, "%s", cpu_atom_symbol[n].c_str()); + for (int d = 0; d < 3; ++d) { + fprintf(fid_, " %.8f", cpu_position_per_atom[n + num_atoms_total * d]); + } + if (has_velocity_) { + const double natural_to_A_per_fs = 1.0 / TIME_UNIT_CONVERSION; + for (int d = 0; d < 3; ++d) { + fprintf( + fid_, " %.8f", cpu_velocity_per_atom[n + num_atoms_total * d] * natural_to_A_per_fs); + } + } + if (has_force_) { + for (int d = 0; d < 3; ++d) { + fprintf(fid_, " %.8f", cpu_force_per_atom_[n + num_atoms_total * d]); + } + } + fprintf(fid_, "\n"); + } + + fflush(fid_); +} + + +void Dump_Observer::postprocess() +{ + for (int i = 0; i < files_.size(); i++){ + fclose(files_[i]); + } + dump_ = false; +} + + diff --git a/src/measure/dump_observer.cuh b/src/measure/dump_observer.cuh new file mode 100644 index 000000000..df621400c --- /dev/null +++ b/src/measure/dump_observer.cuh @@ -0,0 +1,76 @@ +/* + Copyright 2017 Zheyong Fan, Ville Vierimaa, Mikko Ervasti, and Ari Harju + This file is part of GPUMD. + GPUMD 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 3 of the License, or + (at your option) any later version. + GPUMD 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 GPUMD. If not, see . +*/ + +#pragma once + +#include "utilities/gpu_vector.cuh" +#include "force/force.cuh" +#include "model/atom.cuh" +#include "dump_exyz.cuh" +#include +#include +class Box; +class Atom; +class Force; + +class Dump_Observer +{ +public: + void parse(const char** param, int num_param); + void preprocess( + const int number_of_atoms, + const int number_of_files, + Force& force); + void process( + int step, + const double global_time, + Box& box, + Atom& atom, + Force& force, + GPU_Vector& thermo); + void write( + const int step, + const double global_time, + const Box& box, + const std::vector& cpu_atom_symbol, + const std::vector& cpu_type, + GPU_Vector& position_per_atom, + std::vector& cpu_position_per_atom, + GPU_Vector& velocity_per_atom, + std::vector& cpu_velocity_per_atom, + GPU_Vector& force_per_atom, + GPU_Vector& virial_per_atom, + GPU_Vector& gpu_thermo, + const int file_index); + void postprocess(); + +private: + bool dump_ = false; + int dump_interval_ = 1; + int has_velocity_ = 0; + int has_force_ = 0; + std::vector files_; + void output_line2( + const double time, + const Box& box, + const std::vector& cpu_atom_symbol, + GPU_Vector& virial_per_atom, + GPU_Vector& gpu_thermo, + FILE* fid_); + std::vector cpu_force_per_atom_; + GPU_Vector gpu_total_virial_; + std::vector cpu_total_virial_; + std::string mode_ = "observe"; // observe or average +}; diff --git a/src/measure/measure.cu b/src/measure/measure.cu index dd5076fa9..e3bf30b63 100644 --- a/src/measure/measure.cu +++ b/src/measure/measure.cu @@ -28,10 +28,11 @@ void Measure::initialize( const double time_step, Box& box, std::vector& group, - Force& force, - Atom& atom) + Atom& atom, + Force& force) { const int number_of_atoms = atom.mass.size(); + const int number_of_potentials = force.potentials.size(); dos.preprocess(time_step, group, atom.mass); sdc.preprocess(number_of_atoms, time_step, group); msd.preprocess(number_of_atoms, time_step, group); @@ -48,6 +49,7 @@ void Measure::initialize( dump_thermo.preprocess(); dump_force.preprocess(number_of_atoms, group); dump_exyz.preprocess(number_of_atoms); + dump_observer.preprocess(number_of_atoms, number_of_potentials, force); #ifdef USE_NETCDF dump_netcdf.preprocess(number_of_atoms); #endif @@ -65,6 +67,7 @@ void Measure::finalize( dump_thermo.postprocess(); dump_force.postprocess(); dump_exyz.postprocess(); + dump_observer.postprocess(); dos.postprocess(); sdc.postprocess(); msd.postprocess(); @@ -87,6 +90,7 @@ void Measure::finalize( modal_analysis.method = NO_METHOD; } + void Measure::process( const int number_of_steps, int step, @@ -97,7 +101,8 @@ void Measure::process( Box& box, std::vector& group, GPU_Vector& thermo, - Atom& atom) + Atom& atom, + Force& force) { const int number_of_atoms = atom.cpu_type.size(); dump_thermo.process( @@ -111,9 +116,10 @@ void Measure::process( atom.velocity_per_atom, atom.cpu_position_per_atom, atom.cpu_velocity_per_atom); dump_force.process(step, group, atom.force_per_atom); dump_exyz.process( - step, global_time, box, atom.cpu_atom_symbol, atom.cpu_type, atom.position_per_atom, - atom.cpu_position_per_atom, atom.velocity_per_atom, atom.cpu_velocity_per_atom, - atom.force_per_atom, atom.virial_per_atom, thermo); + step, global_time, box, atom.cpu_atom_symbol, atom.cpu_type, atom.position_per_atom, + atom.cpu_position_per_atom, atom.velocity_per_atom, atom.cpu_velocity_per_atom, + atom.force_per_atom, atom.virial_per_atom, thermo); + dump_observer.process(step, global_time, box, atom, force, thermo); compute.process( step, energy_transferred, group, atom.mass, atom.potential_per_atom, atom.force_per_atom, diff --git a/src/measure/measure.cuh b/src/measure/measure.cuh index d78ee8fd8..0ea274055 100644 --- a/src/measure/measure.cuh +++ b/src/measure/measure.cuh @@ -22,6 +22,7 @@ #include "dump_restart.cuh" #include "dump_thermo.cuh" #include "dump_velocity.cuh" +#include "dump_observer.cuh" #include "hac.cuh" #include "hnemd_kappa.cuh" #include "hnemdec_kappa.cuh" @@ -33,6 +34,7 @@ #include "shc.cuh" #include "utilities/gpu_vector.cuh" #include "viscosity.cuh" +#include "force/force.cuh" #ifdef USE_NETCDF #include "dump_netcdf.cuh" #endif @@ -51,8 +53,8 @@ public: const double time_step, Box& box, std::vector& group, - Force& force, - Atom& atom); + Atom& atom, + Force& force); void finalize( const int number_of_steps, @@ -70,8 +72,10 @@ public: Box& box, std::vector& group, GPU_Vector& thermo, - Atom& atom); - + Atom& atom, + Force& force); + + DOS dos; SDC sdc; MSD msd; @@ -88,6 +92,7 @@ public: Dump_Restart dump_restart; Dump_Force dump_force; Dump_EXYZ dump_exyz; + Dump_Observer dump_observer; #ifdef USE_NETCDF DUMP_NETCDF dump_netcdf; #endif diff --git a/tests/gpumd/carbon_average/C_2022_NEP3_MODIFIED.txt b/tests/gpumd/carbon_average/C_2022_NEP3_MODIFIED.txt new file mode 100644 index 000000000..ef4f8d56a --- /dev/null +++ b/tests/gpumd/carbon_average/C_2022_NEP3_MODIFIED.txt @@ -0,0 +1,6974 @@ +nep3 1 C +cutoff 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000000000..bd651d87e --- /dev/null +++ b/tests/gpumd/carbon_average/README.md @@ -0,0 +1,9 @@ +# `dump_observer`: average + +Test case for `average` mode of `dump_observer`. The two potentials are the `C_2022_NEP3.txt` potential, and a modified version of the same potential with the two first cutoffs changed. +Two MD runs have been performed with each of the two potentials as the only potential, to generate the files `observer0.xyz` and `observer1.xyz`. +The test runs with the average of the two potentials. +The resulitng `observer.xyz` file shall be compared to the average of the two `observer*.xyz` files. +This comparison is performed by the `compare_results.py` script, which compares the outputs numerically down to a precision of 1e-4. + +Definition of pass: For the test of pass, running the `compare_results.py` script shall return all values to be within the tolerance. diff --git a/tests/gpumd/carbon_average/compare_results.py b/tests/gpumd/carbon_average/compare_results.py new file mode 100644 index 000000000..0402f5063 --- /dev/null +++ b/tests/gpumd/carbon_average/compare_results.py @@ -0,0 +1,66 @@ +from math import isclose + +def isfloat(num): + try: + float(num) + return True + except ValueError: + return False + + + +def print_justified(val1, val2, close=True): + print(f'{val1}'.ljust(30), end='') + print(f'\t', end='') + print(f'{val2}'.ljust(30), end='') + if not close: + print('!!!!') + else: + print('\n', end='') + + +def get_floats_in_file(file): + entries = [] + with open(file, 'r') as f: + for line in f.readlines(): + linem = line.strip() + linem = linem.replace(' ', '=') + linem = linem.replace(':', '=') + linem = linem.replace('"', '=') + split_line = linem.split('=') + entries.extend([float(entry) for entry in split_line if isfloat(entry)]) + return entries + + +entries0 = get_floats_in_file('observer0.xyz') +entries1 = get_floats_in_file('observer1.xyz') +assert len(entries0) == len(entries1) +average_entries = [(entries0[i] + entries1[i])*0.5 for i in range(len(entries0))] +entries_to_test = get_floats_in_file('observer.xyz') +assert len(entries0) == len(entries_to_test) + +n_total = len(entries_to_test) +n_close = 0 +header_printed = False +for i in range(n_total): + test = entries_to_test[i] + ref = average_entries[i] + close = isclose(test, ref, abs_tol=1e-4, rel_tol=1e-4) + if not close: + if not header_printed: + print_justified('Test', 'Ref') + header_printed = True + print_justified(test, ref, close=close) + raise ValueError(f"`observer.xyz` does not match average of `observer0.xyz` and `observer1.xyz` for value {i}") + n_close += 1 if close else 0 + +print(f'{n_close}/{n_total} within tolerance') +print("Test passed") + + + + + + + + diff --git a/tests/gpumd/carbon_average/model.xyz b/tests/gpumd/carbon_average/model.xyz new file mode 100644 index 000000000..ebcff0a14 --- /dev/null +++ b/tests/gpumd/carbon_average/model.xyz @@ -0,0 +1,64002 @@ +64000 +pbc="T T T" Lattice="75.2 0 0 0 75.2 0 0 0 75.2" Properties=species:S:1:pos:R:3 +C 26.86760000048 12.81659999712 73.5368999992 +C 69.84300000208 35.15049999984 48.432499997920004 +C 50.199400002560004 3.4070500032000006 8.95130000144 +C 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a/tests/gpumd/carbon_average/run.in b/tests/gpumd/carbon_average/run.in new file mode 100644 index 000000000..ecf8c2f75 --- /dev/null +++ b/tests/gpumd/carbon_average/run.in @@ -0,0 +1,16 @@ +potential ../../../potentials/nep/C_2022_NEP3.txt +potential C_2022_NEP3_MODIFIED.txt +velocity 300 + +time_step 1.0 + +ensemble nve +dump_observer average 1 1 1 +run 1 + + + + + + + diff --git a/tests/gpumd/carbon_observe/C_2022_NEP3_MODIFIED.txt b/tests/gpumd/carbon_observe/C_2022_NEP3_MODIFIED.txt new file mode 100644 index 000000000..ef4f8d56a --- /dev/null +++ b/tests/gpumd/carbon_observe/C_2022_NEP3_MODIFIED.txt @@ -0,0 +1,6974 @@ +nep3 1 C +cutoff 3.3 3.2 80 47 +n_max 10 8 +basis_size 10 8 +l_max 4 2 1 +ANN 100 0 + 1.6496044e-03 + -3.5028076e-01 + -4.8638185e-04 + -2.1721609e-04 + -4.1128400e-01 + 9.6592166e-02 + -5.0824531e-04 + -3.1499211e-03 + 1.7999046e-03 + -1.2703673e+00 + 3.6687660e-04 + 1.1410009e-03 + 6.8101659e-04 + -4.3911519e-03 + -1.1317477e-04 + -2.7026909e-03 + -8.9241745e-04 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The primary potential is the `C_2022_NEP3.txt` potential, and the secondary is a modified version of the same potential with the two first cutoffs changed. +The resulitng `observer*.xyz` files shall be compared to the `reference_observer.xyz` file, which has been generated with `dump_exyz` using the `C_2022_NEP3` potential. + +Definition of pass: For the test of pass, the `observer0.xyz` shall match exactly to `reference_observer.xyz`, and `observer1.xyz` shall not match. diff --git a/tests/gpumd/carbon_observe/model.xyz b/tests/gpumd/carbon_observe/model.xyz new file mode 100644 index 000000000..ebcff0a14 --- /dev/null +++ b/tests/gpumd/carbon_observe/model.xyz @@ -0,0 +1,64002 @@ +64000 +pbc="T T T" Lattice="75.2 0 0 0 75.2 0 0 0 75.2" Properties=species:S:1:pos:R:3 +C 26.86760000048 12.81659999712 73.5368999992 +C 69.84300000208 35.15049999984 48.432499997920004 +C 50.199400002560004 3.4070500032000006 8.95130000144 +C 2.02864999824 43.03660000256 32.06309999712 +C 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../../../potentials/nep/C_2022_NEP3.txt +potential C_2022_NEP3_MODIFIED.txt +velocity 300 + +time_step 1.0 + +ensemble nve +dump_observer observe 1 1 1 +run 1 + + + + + + + diff --git a/tests/run_tests.sh b/tests/run_tests.sh new file mode 100644 index 000000000..ce238916c --- /dev/null +++ b/tests/run_tests.sh @@ -0,0 +1,65 @@ +cd gpumd/graphene_dos +echo "#### graphene_dos" +../../../src/gpumd > /dev/null +diff -q thermo.out thermo1.out +diff -q mvac.out mvac1.out +diff -q dos.out dos1.out +diff -q velocity.out velocity1.out +rm thermo.out dos.out mvac.out velocity.out +cd ../.. + +cd gpumd/graphene_kappa_emd +echo "#### graphene_kappa_emd" +../../../src/gpumd > /dev/null +diff -q thermo.out thermo1.out +diff -q hac.out hac1.out +rm thermo.out hac.out +cd ../.. + +cd gpumd/graphene_kappa_nemd +echo "#### graphene_kappa_nemd" +../../../src/gpumd > /dev/null +diff -q thermo.out thermo1.out +diff -q compute.out compute1.out +diff -q shc.out shc1.out +rm thermo.out compute.out shc.out +cd ../.. + +cd gpumd/graphene_kappa_hnemd +echo "#### graphene_kappa_hnemd" +../../../src/gpumd > /dev/null +diff -q thermo.out thermo1.out +diff -q kappa.out kappa1.out +diff -q shc.out shc1.out +rm thermo.out kappa.out shc.out +cd ../.. + +cd gpumd/silicon_dispersion +echo "#### silicon_dispersion" +../../../src/gpumd > /dev/null +diff -q omega2.out omega21.out +rm D.out omega2.out +cd ../.. + +cd gpumd/carbon +echo "#### carbon" +../../../src/gpumd > /dev/null +diff -q thermo.out thermo1.out +rm thermo.out +cd ../.. + +cd gpumd/carbon_average +echo "#### carbon_average" +../../../src/gpumd > /dev/null +python3 compare_results.py +rm observer.xyz +cd ../.. + +cd gpumd/carbon_observe +echo "#### carbon_observe" +../../../src/gpumd > /dev/null +diff -q observer0.xyz reference_observer.xyz +diff -q observer1.xyz reference_observer.xyz +rm observer0.xyz observer1.xyz +cd ../.. +