117 lines
4.5 KiB
C++
117 lines
4.5 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS Development team: developers@lammps.org
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include "library.h"
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#include "gmock/gmock.h"
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#include "gtest/gtest.h"
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const char pickle[] = "python create_pickle here \"\"\"\n"
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"import lammps\n"
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"import lammps.mliap\n"
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"from lammps.mliap.mliap_unified_lj import MLIAPUnifiedLJ\n"
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"def create_pickle():\n"
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" unified = MLIAPUnifiedLJ(['Ar'])\n"
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" unified.pickle('mliap_unified_lj_Ar.pkl')\n"
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"\"\"\"\n";
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const char first[] = "units lj\n"
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"atom_style atomic\n"
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"lattice fcc 0.8442\n"
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"region box block 0 2 0 2 0 2\n"
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"create_box 1 box\n"
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"create_atoms 1 box\n"
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"mass 1 1.0\n"
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"velocity all create 3.0 87287 loop geom\n";
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const char second[] = "neighbor 0.3 bin\n"
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"neigh_modify every 20 delay 0 check no\n"
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"fix 1 all nve\n"
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"run 2 post no\n";
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namespace LAMMPS_NS {
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TEST(MliapUnified, VersusLJMelt)
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{
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const char *lmpargv[] = {"melt", "-log", "none", "-nocite"};
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int lmpargc = sizeof(lmpargv) / sizeof(const char *);
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void *ljmelt = lammps_open_no_mpi(lmpargc, (char **)lmpargv, nullptr);
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void *mliap = lammps_open_no_mpi(lmpargc, (char **)lmpargv, nullptr);
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lammps_commands_string(ljmelt, first);
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lammps_command(ljmelt, "pair_style lj/cut 2.5");
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lammps_command(ljmelt, "pair_coeff * * 1.0 1.0");
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lammps_commands_string(ljmelt, second);
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lammps_command(mliap, pickle);
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lammps_command(mliap, "python create_pickle invoke");
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lammps_commands_string(mliap, first);
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lammps_command(mliap, "pair_style mliap unified mliap_unified_lj_Ar.pkl 0");
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lammps_command(mliap, "pair_coeff * * Ar");
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lammps_commands_string(mliap, second);
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double lj_pe = lammps_get_thermo(ljmelt, "pe");
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double ml_pe = lammps_get_thermo(mliap, "pe");
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EXPECT_NEAR(lj_pe, ml_pe, 1.0e-14);
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double lj_ke = lammps_get_thermo(ljmelt, "ke");
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double ml_ke = lammps_get_thermo(mliap, "ke");
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EXPECT_NEAR(lj_ke, ml_ke, 1.0e-14);
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double lj_press = lammps_get_thermo(ljmelt, "press");
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double ml_press = lammps_get_thermo(mliap, "press");
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EXPECT_NEAR(lj_press, ml_press, 1.0e-14);
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lammps_command(mliap, "shell rm mliap_unified_lj_Ar.pkl");
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lammps_close(ljmelt);
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lammps_close(mliap);
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}
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TEST(MliapUnified, VersusLJMeltGhost)
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{
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const char *lmpargv[] = {"melt", "-log", "none", "-nocite"};
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int lmpargc = sizeof(lmpargv) / sizeof(const char *);
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void *ljmelt = lammps_open_no_mpi(lmpargc, (char **)lmpargv, nullptr);
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void *mliap = lammps_open_no_mpi(lmpargc, (char **)lmpargv, nullptr);
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lammps_commands_string(ljmelt, first);
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lammps_command(ljmelt, "pair_style lj/cut 2.5");
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lammps_command(ljmelt, "pair_coeff * * 1.0 1.0");
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lammps_commands_string(ljmelt, second);
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lammps_command(mliap, pickle);
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lammps_command(mliap, "python create_pickle invoke");
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lammps_commands_string(mliap, first);
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lammps_command(mliap, "pair_style mliap unified mliap_unified_lj_Ar.pkl 1");
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lammps_command(mliap, "pair_coeff * * Ar");
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lammps_commands_string(mliap, second);
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double lj_pe = lammps_get_thermo(ljmelt, "pe");
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double ml_pe = lammps_get_thermo(mliap, "pe");
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EXPECT_NEAR(lj_pe, ml_pe, 1.0e-14);
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double lj_ke = lammps_get_thermo(ljmelt, "ke");
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double ml_ke = lammps_get_thermo(mliap, "ke");
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EXPECT_NEAR(lj_ke, ml_ke, 1.0e-14);
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double lj_press = lammps_get_thermo(ljmelt, "press");
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double ml_press = lammps_get_thermo(mliap, "press");
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EXPECT_NEAR(lj_press, ml_press, 1.0e-14);
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lammps_command(mliap, "shell rm mliap_unified_lj_Ar.pkl");
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lammps_close(ljmelt);
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lammps_close(mliap);
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}
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} // namespace LAMMPS_NS
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