diff --git a/src/eam_utils.c b/src/eam_utils.c index fe0a51e..6437d39 100644 --- a/src/eam_utils.c +++ b/src/eam_utils.c @@ -45,7 +45,10 @@ void initEam(Eam* eam, Parameter* param) { void coeff(Eam* eam, Parameter* param) { read_file(&eam->file, param->input_file); param->cutforce = eam->file.cut; - param->cutneigh = param->cutforce + 0.3; + param->cutneigh = param->cutforce + 1.0; + param->temp = 600.0; + param->dt = 0.001; + param->rho = 0.07041125; } void init_style(Eam* eam, Parameter* param) { diff --git a/src/thermo.c b/src/thermo.c index 786d0d4..2361579 100644 --- a/src/thermo.c +++ b/src/thermo.c @@ -50,11 +50,20 @@ void setupThermo(Parameter *param, int natoms) engarr = (MD_FLOAT*) malloc(maxstat * sizeof(MD_FLOAT)); prsarr = (MD_FLOAT*) malloc(maxstat * sizeof(MD_FLOAT)); - mvv2e = 1.0; - dof_boltz = (natoms * 3 - 3); - t_scale = mvv2e / dof_boltz; - p_scale = 1.0 / 3 / param->xprd / param->yprd / param->zprd; - e_scale = 0.5; + if(param->force_field == FF_LJ) { + mvv2e = 1.0; + dof_boltz = (natoms * 3 - 3); + t_scale = mvv2e / dof_boltz; + p_scale = 1.0 / 3 / param->xprd / param->yprd / param->zprd; + e_scale = 0.5; + } else { + mvv2e = 1.036427e-04; + dof_boltz = (natoms * 3 - 3) * 8.617343e-05; + t_scale = mvv2e / dof_boltz; + p_scale = 1.602176e+06 / 3 / param->xprd / param->yprd / param->zprd; + e_scale = 524287.985533;//16.0; + param->dtforce /= mvv2e; + } printf("step\ttemp\t\tpressure\n"); }