forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4689 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp
parent
bf71465f74
commit
de59192f5e
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@ -13,11 +13,8 @@
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/* ----------------------------------------------------------------------
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Contributing authors: Laurence Fried (LLNL), Evan Reed (LLNL, Stanford)
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Implementation of the Multi-Scale Shock Method.
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See Reed, Fried, Joannopoulos, Phys. Rev. Lett., 90, 235503(2003).
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implementation of the Multi-Scale Shock Method
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See Reed, Fried, Joannopoulos, Phys Rev Lett, 90, 235503 (2003)
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------------------------------------------------------------------------- */
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#include "string.h"
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@ -107,94 +104,64 @@ FixMSST::FixMSST(LAMMPS *lmp, int narg, char **arg) :
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iarg++;
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} else if ( strcmp(arg[iarg],"tscale") == 0 ) {
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tscale = atof(arg[iarg+1]);
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if ( tscale < 0.0 || tscale > 1.0 ) {
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error->all("Error: fix msst: tscale must satisfy 0 <= tscale < 1 \n");
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}
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if (tscale < 0.0 || tscale > 1.0)
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error->all("Fix msst tscale must satisfy 0 <= tscale < 1");
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iarg++;
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} else {
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error->all("Illegal fix msst command");
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}
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} else error->all("Illegal fix msst command");
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}
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if ( comm->me == 0 ) {
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if ( screen ) {
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fprintf(screen,"\nMSST parameters\n");
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if ( direction == 0 ) {
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fprintf(screen,"Shock in x direction\n");
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} else if ( direction == 1 ) {
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fprintf(screen,"Shock in y direction\n");
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} else if ( direction == 2 ) {
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fprintf(screen,"Shock in z direction\n");
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}
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fprintf(screen,"The cell mass-like parameter qmass "
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if (comm->me == 0) {
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if (screen) {
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fprintf(screen,"MSST parameters:\n");
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if (direction == 0) fprintf(screen," Shock in x direction\n");
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else if (direction == 1) fprintf(screen," Shock in y direction\n");
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else if (direction == 2) fprintf(screen," Shock in z direction\n");
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fprintf(screen," Cell mass-like parameter qmass "
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"(units of mass^2/length^4) = %12.5e\n", qmass);
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fprintf(screen,"The shock velocity = %12.5e\n", velocity);
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fprintf(screen,"The artificial viscosity "
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fprintf(screen," Shock velocity = %12.5e\n", velocity);
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fprintf(screen," Artificial viscosity "
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"(units of mass/length/time) = %12.5e\n", mu);
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if ( p0_set ) {
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fprintf(screen,"Initial pressure specified to be %12.5e\n", p0);
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} else {
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fprintf(screen,"Initial pressure calculated on first step\n");
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}
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if (p0_set)
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fprintf(screen," Initial pressure specified to be %12.5e\n", p0);
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else fprintf(screen," Initial pressure calculated on first step\n");
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if ( v0_set ) {
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fprintf(screen,"Initial volume specified to be %12.5e\n", v0);
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} else {
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fprintf(screen,"Initial volume calculated on first step\n");
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}
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if (v0_set)
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fprintf(screen," Initial volume specified to be %12.5e\n", v0);
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else fprintf(screen," Initial volume calculated on first step\n");
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if ( e0_set ) {
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fprintf(screen,"Initial energy specified to be %12.5e\n", e0);
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} else {
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fprintf(screen,"Initial energy calculated on first step\n");
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}
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fprintf(screen,"\nEnd of MSST parameters\n");
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if (e0_set)
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fprintf(screen," Initial energy specified to be %12.5e\n", e0);
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else fprintf(screen," Initial energy calculated on first step\n");
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}
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if ( logfile ) {
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fprintf(logfile,"\nMSST parameters\n");
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if ( direction == 0 ) {
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fprintf(logfile,"Shock in x direction\n");
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} else if ( direction == 1 ) {
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fprintf(logfile,"Shock in y direction\n");
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} else if ( direction == 2 ) {
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fprintf(logfile,"Shock in z direction\n");
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}
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fprintf(logfile,"The cell mass-like parameter qmass "
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if (logfile) {
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fprintf(logfile,"MSST parameters:\n");
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if (direction == 0) fprintf(logfile," Shock in x direction\n");
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else if (direction == 1) fprintf(logfile," Shock in y direction\n");
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else if (direction == 2) fprintf(logfile," Shock in z direction\n");
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fprintf(logfile," Cell mass-like parameter qmass "
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"(units of mass^2/length^4) = %12.5e\n", qmass);
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fprintf(logfile,"The shock velocity = %12.5e\n", velocity);
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fprintf(logfile,"The artificial viscosity "
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fprintf(logfile," Shock velocity = %12.5e\n", velocity);
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fprintf(logfile," Artificial viscosity "
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"(units of mass/length/time) = %12.5e\n", mu);
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if ( p0_set ) {
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fprintf(logfile,"Initial pressure specified to be %12.5e\n", p0);
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} else {
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fprintf(logfile,"Initial pressure calculated on first step\n");
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}
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if (p0_set)
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fprintf(logfile," Initial pressure specified to be %12.5e\n", p0);
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else fprintf(logfile," Initial pressure calculated on first step\n");
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if ( v0_set ) {
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fprintf(logfile,"Initial volume specified to be %12.5e\n", v0);
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} else {
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fprintf(logfile,"Initial volume calculated on first step\n");
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}
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if (v0_set)
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fprintf(logfile," Initial volume specified to be %12.5e\n", v0);
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else fprintf(logfile," Initial volume calculated on first step\n");
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if ( e0_set ) {
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fprintf(logfile,"Initial energy specified to be %12.5e\n", e0);
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} else {
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fprintf(logfile,"Initial energy calculated on first step\n");
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}
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fprintf(logfile,"\nEnd of MSST parameters\n");
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if (e0_set)
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fprintf(logfile," Initial energy specified to be %12.5e\n", e0);
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else fprintf(logfile," Initial energy calculated on first step\n");
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}
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}
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// check for periodicity in controlled dimensions
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if ( domain->xperiodic == 0 || domain->yperiodic == 0
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|| domain->zperiodic == 0 ) {
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error->all("MSST requires a fully periodic cell");
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}
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if (domain->nonperiodic) error->all("Fix msst requires a periodic box");
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// create a new compute temp style
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// id = fix-ID + temp
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@ -302,19 +269,23 @@ void FixMSST::init()
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if (atom->mass == NULL)
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error->all("Cannot use fix msst without per-type mass defined");
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// set temperature and pressure ptrs
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// set compute ptrs
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int icompute = modify->find_compute(id_temp);
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if (icompute < 0) error->all("Temp ID for fix msst does not exist");
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temperature = modify->compute[icompute];
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int itemp = modify->find_compute(id_temp);
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int ipress = modify->find_compute(id_press);
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int ipe = modify->find_compute(id_pe);
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if (itemp < 0 || ipress < 0|| ipe < 0)
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error->all("Could not find fix msst compute ID");
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if (modify->compute[itemp]->tempflag == 0)
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error->all("Fix msst compute ID does not compute temperature");
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if (modify->compute[ipress]->pressflag == 0)
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error->all("Fix msst compute ID does not compute pressure");
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if (modify->compute[ipe]->peflag == 0)
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error->all("Fix msst compute ID does not compute potential energy");
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icompute = modify->find_compute(id_press);
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if (icompute < 0) error->all("Press ID for fix msst does not exist");
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pressure = modify->compute[icompute];
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icompute = modify->find_compute(id_pe);
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if (icompute < 0) error->all("PE ID for fix msst does not exist");
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pe = modify->compute[icompute];
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temperature = modify->compute[itemp];
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pressure = modify->compute[ipress];
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pe = modify->compute[ipe];
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dtv = update->dt;
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dtf = 0.5 * update->dt * force->ftm2v;
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@ -368,13 +339,9 @@ void FixMSST::setup(int vflag)
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if ( v0_set == 0 ) {
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v0 = compute_vol();
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v0_set = 1;
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if ( comm->me == 0 ) {
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if ( screen ) {
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fprintf(screen,"v0 calculated to be %12.5e\n", v0);
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}
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if ( logfile ) {
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fprintf(logfile,"v0 calculated to be %12.5e\n", v0);
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}
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if (comm->me == 0) {
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if ( screen ) fprintf(screen,"Fix msst v0 = %12.5e\n", v0);
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if ( logfile ) fprintf(logfile,"Fix msst v0 = %12.5e\n", v0);
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}
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}
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@ -383,12 +350,8 @@ void FixMSST::setup(int vflag)
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p0_set = 1;
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if ( comm->me == 0 ) {
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if ( screen ) {
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fprintf(screen,"p0 calculated to be %12.5e\n", p0);
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}
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if ( logfile ) {
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fprintf(logfile,"p0 calculated to be %12.5e\n", p0);
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}
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if ( screen ) fprintf(screen,"Fix msst p0 = %12.5e\n", p0);
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if ( logfile ) fprintf(logfile,"Fix msst p0 = %12.5e\n", p0);
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}
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}
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@ -397,12 +360,8 @@ void FixMSST::setup(int vflag)
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e0_set = 1;
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if ( comm->me == 0 ) {
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if ( screen ) {
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fprintf(screen,"e0 calculated to be %12.5e\n",e0);
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}
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if ( logfile ) {
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fprintf(logfile,"e0 calculated to be %12.5e\n",e0);
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}
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if ( screen ) fprintf(screen,"Fix msst e0 = to be %12.5e\n",e0);
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if ( logfile ) fprintf(logfile,"Fix msst e0 = to be %12.5e\n",e0);
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}
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}
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@ -426,16 +385,14 @@ void FixMSST::setup(int vflag)
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double fac2 = omega[direction]/v0;
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if ( comm->me == 0 && tscale != 1.0) {
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if ( screen ) {
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fprintf(screen,"initial strain rate of %12.5e established "
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if ( screen )
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fprintf(screen,"Fix msst initial strain rate of %12.5e established "
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"by reducing temperature by factor of %12.5e\n",
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fac2,tscale);
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}
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if ( logfile ) {
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fprintf(logfile,"initial strain rate of %12.5e established "
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if ( logfile )
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fprintf(logfile,"Fix msst initial strain rate of %12.5e established "
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"by reducing temperature by factor of %12.5e\n",
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fac2,tscale);
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}
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}
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for (int i = 0; i < atom->nlocal; i++) {
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if (mask[i] & groupbit) {
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@ -796,11 +753,11 @@ int FixMSST::modify_param(int narg, char **arg)
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strcpy(id_temp,arg[1]);
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int icompute = modify->find_compute(id_temp);
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if (icompute < 0) error->all("Could not find fix_modify temp ID");
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if (icompute < 0) error->all("Could not find fix_modify temperature ID");
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temperature = modify->compute[icompute];
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if (temperature->tempflag == 0)
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error->all("Fix_modify temp ID does not compute temperature");
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error->all("Fix_modify temperature ID does not compute temperature");
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if (temperature->igroup != 0 && comm->me == 0)
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error->warning("Temperature for MSST is not for group all");
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@ -818,11 +775,11 @@ int FixMSST::modify_param(int narg, char **arg)
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strcpy(id_press,arg[1]);
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int icompute = modify->find_compute(id_press);
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if (icompute < 0) error->all("Could not find fix_modify press ID");
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if (icompute < 0) error->all("Could not find fix_modify pressure ID");
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pressure = modify->compute[icompute];
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if (pressure->pressflag == 0)
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error->all("Fix_modify press ID does not compute pressure");
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error->all("Fix_modify pressure ID does not compute pressure");
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return 2;
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}
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return 0;
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