Unverified Commit c6b16577 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

add conversion to pair styles tersoff/zbl and tersoff/zbl/omp

parent 43276c83

src/MANYBODY/pair_tersoff.cpp

+0 −1
Original line number Diff line number Diff line
@@ -433,7 +433,6 @@ void PairTersoff::read_file(char *file) 
          if (kname == elements[kelement]) break;

        if (kelement == nelements) continue;





        // load up parameter settings and error check their values



        if (nparams == maxparam) {

src/MANYBODY/pair_tersoff_zbl.cpp

+12 −2
Original line number Diff line number Diff line
@@ -71,9 +71,15 @@ void PairTersoffZBL::read_file(char *file) 
  // open file on proc 0



  if (comm->me == 0) {

    PotentialFileReader reader(lmp, file, "Tersoff");

    PotentialFileReader reader(lmp, file, "TersoffZBL", unit_convert_flag);

    char * line;



    // transparently convert units for supported conversions



    int unit_convert = reader.get_unit_convert();

    double conversion_factor = utils::get_conversion_factor(utils::ENERGY,

                                                            unit_convert);



    while((line = reader.next_line(NPARAMS_PER_LINE))) {

      try {

        ValueTokenizer values(line);
@@ -97,7 +103,6 @@ void PairTersoffZBL::read_file(char *file) 
          if (kname == elements[kelement]) break;

        if (kelement == nelements) continue;





        // load up parameter settings and error check their values



        if (nparams == maxparam) {
@@ -128,6 +133,11 @@ void PairTersoffZBL::read_file(char *file) 
        params[nparams].ZBLcut      = values.next_double();

        params[nparams].ZBLexpscale = values.next_double();

        params[nparams].powermint = int(params[nparams].powerm);



        if (unit_convert) {

          params[nparams].biga *= conversion_factor;

          params[nparams].bigb *= conversion_factor;

        }

      } catch (TokenizerException & e) {

        error->one(FLERR, e.what());

      }

src/USER-OMP/pair_tersoff_zbl_omp.cpp

+13 −2
Original line number Diff line number Diff line
@@ -92,9 +92,16 @@ void PairTersoffZBLOMP::read_file(char *file) 
  // open file on proc 0



  if (comm->me == 0) {

    PotentialFileReader reader(PairTersoff::lmp, file, "Tersoff");

    PotentialFileReader reader(PairTersoff::lmp, file, "TersoffZBLOMP",

                               unit_convert_flag);

    char * line;



    // transparently convert units for supported conversions



    int unit_convert = reader.get_unit_convert();

    double conversion_factor = utils::get_conversion_factor(utils::ENERGY,

                                                            unit_convert);



    while((line = reader.next_line(NPARAMS_PER_LINE))) {

      try {

        ValueTokenizer values(line);
@@ -118,7 +125,6 @@ void PairTersoffZBLOMP::read_file(char *file) 
          if (kname == elements[kelement]) break;

        if (kelement == nelements) continue;





        // load up parameter settings and error check their values



        if (nparams == maxparam) {
@@ -149,6 +155,11 @@ void PairTersoffZBLOMP::read_file(char *file) 
        params[nparams].ZBLcut      = values.next_double();

        params[nparams].ZBLexpscale = values.next_double();

        params[nparams].powermint = int(params[nparams].powerm);



        if (unit_convert) {

          params[nparams].biga *= conversion_factor;

          params[nparams].bigb *= conversion_factor;

        }

      } catch (TokenizerException & e) {

        error->one(FLERR, e.what());

      }

unittest/formats/test_pair_unit_convert.cpp

+88 −0
Original line number Diff line number Diff line
@@ -388,6 +388,94 @@ TEST_F(PairUnitConvertTest, tersoff_table) 
            EXPECT_NEAR(ev_convert * fold[i][j], f[i][j], fabs(f[i][j] * rel_error));

}



TEST_F(PairUnitConvertTest, tersoff_zbl)

{

    // check if the prerequisite pair style is available

    if (!info->has_style("pair", "tersoff/zbl")) GTEST_SKIP();



    if (!verbose) ::testing::internal::CaptureStdout();

    lmp->input->one("units metal");

    lmp->input->one("read_data test_pair_unit_convert.data");

    lmp->input->one("pair_style tersoff/zbl");

    lmp->input->one("pair_coeff * * SiC.tersoff.zbl Si C");

    lmp->input->one("run 0 post no");

    if (!verbose) ::testing::internal::GetCapturedStdout();



    // copy pressure, energy, and force from first step

    double pold;

    lmp->output->thermo->evaluate_keyword("press", &pold);

    double eold = lmp->force->pair->eng_vdwl + lmp->force->pair->eng_coul;

    double **f  = lmp->atom->f;

    for (int i = 0; i < 4; ++i)

        for (int j = 0; j < 3; ++j)

            fold[i][j] = f[i][j];



    if (!verbose) ::testing::internal::CaptureStdout();

    lmp->input->one("clear");

    lmp->input->one("units real");

    lmp->input->one("read_data test_pair_unit_convert.data");

    lmp->input->one("pair_style tersoff/zbl");

    lmp->input->one("pair_coeff * * SiC.tersoff.zbl Si C");

    lmp->input->one("run 0 post no");

    if (!verbose) ::testing::internal::GetCapturedStdout();



    double pnew;

    lmp->output->thermo->evaluate_keyword("press", &pnew);

    EXPECT_NEAR(pold, p_convert * pnew, fabs(pnew * rel_error));

    double enew = lmp->force->pair->eng_vdwl + lmp->force->pair->eng_coul;

    EXPECT_NEAR(ev_convert * eold, enew, fabs(enew * rel_error));



    f = lmp->atom->f;

    for (int i = 0; i < 4; ++i)

        for (int j = 0; j < 3; ++j)

            EXPECT_NEAR(ev_convert * fold[i][j], f[i][j], fabs(f[i][j] * rel_error));

}



TEST_F(PairUnitConvertTest, tersoff_zbl_omp)

{

    // check if the prerequisite pair style is available

    if (!info->has_style("pair", "tersoff/zbl/omp")) GTEST_SKIP();



    if (!verbose) ::testing::internal::CaptureStdout();

    lmp->input->one("package omp 4");

    lmp->input->one("units metal");

    lmp->input->one("read_data test_pair_unit_convert.data");

    lmp->input->one("pair_style tersoff/zbl/omp");

    lmp->input->one("pair_coeff * * SiC.tersoff.zbl Si C");

    lmp->input->one("run 0 post no");

    if (!verbose) ::testing::internal::GetCapturedStdout();



    // copy pressure, energy, and force from first step

    double pold;

    lmp->output->thermo->evaluate_keyword("press", &pold);

    double eold = lmp->force->pair->eng_vdwl + lmp->force->pair->eng_coul;

    double **f  = lmp->atom->f;

    for (int i = 0; i < 4; ++i)

        for (int j = 0; j < 3; ++j)

            fold[i][j] = f[i][j];



    if (!verbose) ::testing::internal::CaptureStdout();

    lmp->input->one("clear");

    lmp->input->one("package omp 4");

    lmp->input->one("units real");

    lmp->input->one("read_data test_pair_unit_convert.data");

    lmp->input->one("pair_style tersoff/zbl/omp");

    lmp->input->one("pair_coeff * * SiC.tersoff.zbl Si C");

    lmp->input->one("run 0 post no");

    if (!verbose) ::testing::internal::GetCapturedStdout();



    double pnew;

    lmp->output->thermo->evaluate_keyword("press", &pnew);

    EXPECT_NEAR(pold, p_convert * pnew, fabs(pnew * rel_error));

    double enew = lmp->force->pair->eng_vdwl + lmp->force->pair->eng_coul;

    EXPECT_NEAR(ev_convert * eold, enew, fabs(enew * rel_error));



    f = lmp->atom->f;

    for (int i = 0; i < 4; ++i)

        for (int j = 0; j < 3; ++j)

            EXPECT_NEAR(ev_convert * fold[i][j], f[i][j], fabs(f[i][j] * rel_error));

}



TEST_F(PairUnitConvertTest, vashishta)

{

    // check if the prerequisite pair style is available

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