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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,158 @@ | ||
| /* | ||
| 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 <http://www.gnu.org/licenses/>. | ||
| */ | ||
|
|
||
| /*----------------------------------------------------------------------------80 | ||
| The driver class for the various MC ensembles. | ||
| ------------------------------------------------------------------------------*/ | ||
|
|
||
| #include "mc.cuh" | ||
| #include "mc_ensemble_canonical.cuh" | ||
| #include "model/atom.cuh" | ||
| #include "utilities/common.cuh" | ||
| #include "utilities/read_file.cuh" | ||
|
|
||
| void MC::initialize(void) | ||
| { | ||
| // todo | ||
| } | ||
|
|
||
| void MC::finalize(void) { do_mcmd = false; } | ||
|
|
||
| void MC::compute(int step, int num_steps, Atom& atom, Box& box, std::vector<Group>& group) | ||
| { | ||
| if (do_mcmd) { | ||
| if ((step + 2) % num_steps_md == 0) { | ||
| double temperature = | ||
| temperature_initial + step * (temperature_final - temperature_initial) / num_steps; | ||
| mc_ensemble->compute(step + 2, temperature, atom, box, group, grouping_method, group_id); | ||
| } | ||
| } | ||
| } | ||
|
|
||
| void MC::parse_mc( | ||
| const char** param, int num_param, std::vector<Group>& groups, std::vector<int>& cpu_type) | ||
| { | ||
| if (num_param < 6) { | ||
| PRINT_INPUT_ERROR("mc should have at least 5 parameters.\n"); | ||
| } | ||
|
|
||
| int mc_ensemble_type = 0; | ||
| if (strcmp(param[1], "canonical") == 0) { | ||
| mc_ensemble_type = 0; | ||
| } else if (strcmp(param[1], "sgc") == 0) { | ||
| PRINT_INPUT_ERROR("semi-grand canonical MCMD has not been implemented yet.\n"); | ||
| } else if (strcmp(param[1], "vcsgc") == 0) { | ||
| PRINT_INPUT_ERROR( | ||
| "variance constrained semi-grand canonical MCMD has not been implemented yet.\n"); | ||
| } else { | ||
| PRINT_INPUT_ERROR("invalid MC ensemble for MCMD.\n"); | ||
| } | ||
|
|
||
| if (!is_valid_int(param[2], &num_steps_md)) { | ||
| PRINT_INPUT_ERROR("number of MD steps for MCMD should be an integer.\n"); | ||
| } | ||
| if (num_steps_md <= 0) { | ||
| PRINT_INPUT_ERROR("number of MD steps for MCMD should be positive.\n"); | ||
| } | ||
|
|
||
| if (!is_valid_int(param[3], &num_steps_mc)) { | ||
| PRINT_INPUT_ERROR("number of MC steps for MCMD should be an integer.\n"); | ||
| } | ||
| if (num_steps_mc <= 0) { | ||
| PRINT_INPUT_ERROR("number of MC steps for MCMD should be positive.\n"); | ||
| } | ||
|
|
||
| if (!is_valid_real(param[4], &temperature_initial)) { | ||
| PRINT_INPUT_ERROR("initial temperature for MCMD should be a number.\n"); | ||
| } | ||
| if (temperature_initial <= 0) { | ||
| PRINT_INPUT_ERROR("initial temperature for MCMD should be positive.\n"); | ||
| } | ||
|
|
||
| if (!is_valid_real(param[5], &temperature_final)) { | ||
| PRINT_INPUT_ERROR("final temperature for MCMD should be a number.\n"); | ||
| } | ||
| if (temperature_final <= 0) { | ||
| PRINT_INPUT_ERROR("final temperature for MCMD should be positive.\n"); | ||
| } | ||
|
|
||
| if (mc_ensemble_type == 0) { | ||
| if (num_param > 6) { | ||
| if (num_param != 9) { | ||
| PRINT_INPUT_ERROR("mc canonical must has 9 paramters when using a grouping method.\n"); | ||
| } | ||
| if (strcmp(param[6], "group") != 0) { | ||
| PRINT_INPUT_ERROR("invalid option for mc.\n"); | ||
| } | ||
| if (!is_valid_int(param[7], &grouping_method)) { | ||
| PRINT_INPUT_ERROR("grouping method of MCMD should be an integer.\n"); | ||
| } | ||
| if (grouping_method < 0) { | ||
| PRINT_INPUT_ERROR("grouping method of MCMD should >= 0.\n"); | ||
| } | ||
| if (grouping_method >= groups.size()) { | ||
| PRINT_INPUT_ERROR("Grouping method should < number of grouping methods."); | ||
| } | ||
| if (!is_valid_int(param[8], &group_id)) { | ||
| PRINT_INPUT_ERROR("group ID of MCMD should be an integer.\n"); | ||
| } | ||
| if (group_id < 0) { | ||
| PRINT_INPUT_ERROR("group ID of MCMD should >= 0.\n"); | ||
| } | ||
| if (group_id >= groups[grouping_method].number) { | ||
| PRINT_INPUT_ERROR("Group ID should < number of groups."); | ||
| } | ||
|
|
||
| bool has_multi_types = false; | ||
| int type0 = 0; | ||
| for (int k = 0; k < groups[grouping_method].cpu_size[group_id]; ++k) { | ||
| int n = | ||
| groups[grouping_method].cpu_contents[groups[grouping_method].cpu_size_sum[group_id] + k]; | ||
| if (k == 0) { | ||
| type0 = cpu_type[n]; | ||
| } else { | ||
| if (cpu_type[n] != type0) { | ||
| has_multi_types = true; | ||
| break; | ||
| } | ||
| } | ||
| } | ||
| if (!has_multi_types) { | ||
| PRINT_INPUT_ERROR("Must have more than one atom type in the specified group."); | ||
| } | ||
| } | ||
| } | ||
|
|
||
| if (mc_ensemble_type == 0) { | ||
| printf("Perform canonical MCMD:\n"); | ||
| } | ||
| printf(" after every %d MD steps, do %d MC trials.\n", num_steps_md, num_steps_mc); | ||
| printf( | ||
| " with an initial temperature of %g K and a final temperature of %g K.\n", | ||
| temperature_initial, | ||
| temperature_final); | ||
|
|
||
| if (mc_ensemble_type == 0) { | ||
| if (num_param == 6) { | ||
| printf(" for all the atoms in the system.\n"); | ||
| } else { | ||
| printf(" only for atoms in group %d of grouping method %d.\n", group_id, grouping_method); | ||
| } | ||
| } | ||
|
|
||
| mc_ensemble.reset(new MC_Ensemble_Canonical(num_steps_mc)); | ||
|
|
||
| do_mcmd = true; | ||
| } |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,46 @@ | ||
| /* | ||
| 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 <http://www.gnu.org/licenses/>. | ||
| */ | ||
|
|
||
| #pragma once | ||
|
|
||
| #include "mc_ensemble.cuh" | ||
| #include "model/box.cuh" | ||
| #include "model/group.cuh" | ||
| #include <memory> | ||
| #include <vector> | ||
|
|
||
| class Atom; | ||
|
|
||
| class MC | ||
| { | ||
| public: | ||
| std::unique_ptr<MC_Ensemble> mc_ensemble; | ||
|
|
||
| void initialize(void); | ||
| void finalize(void); | ||
| void compute(int step, int num_steps, Atom& atom, Box& box, std::vector<Group>& group); | ||
|
|
||
| void parse_mc( | ||
| const char** param, int num_param, std::vector<Group>& group, std::vector<int>& cpu_type); | ||
|
|
||
| private: | ||
| bool do_mcmd = false; | ||
| int num_steps_md = 0; | ||
| int num_steps_mc = 0; | ||
| int grouping_method = 0; | ||
| int group_id = 0; | ||
| double temperature_initial = 0.0; | ||
| double temperature_final = 0.0; | ||
| }; |
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