update for fix ipi from michele ceriotti (c78914e7) · Commits · 郑智淋 / lammps

src/USER-MISC/fix_ipi.cpp

+44 −4

Original line number	Diff line number	Diff line
		@@ -30,6 +30,7 @@
		#include "compute.h"
		#include "comm.h"
		#include "neighbor.h"
		#include "irregular.h"
		#include "domain.h"
		#include "compute_pressure.h"
		#include <errno.h>
		@@ -171,7 +172,7 @@ static void readbuffer(int sockfd, char data, int len, Error error)
		/* ---------------------------------------------------------------------- */

		FixIPI::FixIPI(LAMMPS lmp, int narg, char *arg) :
		Fix(lmp, narg, arg)
		Fix(lmp, narg, arg), irregular(NULL)
		{
		/* format for fix:
		* fix num group_id ipi host port [unix]
		@@ -193,6 +194,9 @@ FixIPI::FixIPI(LAMMPS lmp, int narg, char *arg) :

		inet = ((narg > 5) && (strcmp(arg[5],"unix") == 0) ) ? 0 : 1;
		master = (comm->me==0) ? 1 : 0;
		// check if forces should be reinitialized and set flag
		reset_flag = ((narg > 6) \|\| (strcmp(arg[5],"reset") == 0) ) ? 1 : 0;

		hasdata = bsize = 0;

		// creates a temperature compute for all atoms
		@@ -212,6 +216,9 @@ FixIPI::FixIPI(LAMMPS lmp, int narg, char *arg) :
		newarg[4] = (char *) "virial";
		modify->add_compute(5,newarg);
		delete [] newarg;

		// create instance of Irregular class
		irregular = new Irregular(lmp);
		}

		/* ---------------------------------------------------------------------- */
		@@ -222,6 +229,7 @@ FixIPI::~FixIPI()
		free(host);
		modify->delete_compute("IPI_TEMP");
		modify->delete_compute("IPI_PRESS");
		delete irregular;
		}


		@@ -331,10 +339,12 @@ void FixIPI::initial_integrate(int vflag)
		domain->xz = cellh[2]*posconv;
		domain->yz = cellh[5]*posconv;

		// signal that the box has (or may have) changed
		// do error checks on simulation box and set small for triclinic boxes
		domain->set_initial_box();
		// reset global and local box using the new box dimensions
		domain->reset_box();
		// signal that the box has (or may have) changed
		domain->box_change = 1;
		if (kspace_flag) force->kspace->setup();

		// picks local atoms from the buffer
		double **x = atom->x;
		@@ -349,6 +359,36 @@ void FixIPI::initial_integrate(int vflag)
		}
		}

		// insure atoms are in current box & update box via shrink-wrap
		// has to be be done before invoking Irregular::migrate_atoms()
		// since it requires atoms be inside simulation box

		if (domain->triclinic) domain->x2lamda(atom->nlocal);
		domain->pbc();
		domain->reset_box();
		if (domain->triclinic) domain->lamda2x(atom->nlocal);

		// move atoms to new processors via irregular()
		// only needed if migrate_check() says an atom moves to far
		if (domain->triclinic) domain->x2lamda(atom->nlocal);
		if (irregular->migrate_check()) irregular->migrate_atoms();
		if (domain->triclinic) domain->lamda2x(atom->nlocal);

		// check if kspace solver is used
		if (reset_flag && kspace_flag) {
		// reset kspace, pair, angles, ... b/c simulation box might have changed.
		// kspace->setup() is in some cases not enough since, e.g., g_ewald needs
		// to be reestimated due to changes in box dimensions.
		force->init();
		// setup_grid() is necessary for pppm since init() is not calling
		// setup() nor setup_grid() upon calling init().
		if (force->kspace->pppmflag) force->kspace->setup_grid();
		// other kspace styles might need too another setup()?
		} else if (!reset_flag && kspace_flag) {
		// original version
		force->kspace->setup();
		}

		// compute PE. makes sure that it will be evaluated at next step
		modify->compute[modify->find_compute("thermo_pe")]->invoked_scalar = -1;
		modify->addstep_compute_all(update->ntimestep+1);

src/USER-MISC/fix_ipi.h

+4 −0

Original line number	Diff line number	Diff line
		@@ -37,6 +37,10 @@ class FixIPI : public Fix {
		char *host; int port; int inet, master, hasdata;
		int ipisock, me; double *buffer; long bsize;
		int kspace_flag;
		int reset_flag;

		private:
		class Irregular *irregular;
		};

		}

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