must not forget to generate compute ids and store them. (a5651acb) · Commits · 郑智淋 / lammps

src/compute_chunk_atom.cpp

+6 −2

Original line number	Diff line number	Diff line
		@@ -582,8 +582,12 @@ void ComputeChunkAtom::init()
		// fixstore initializes all values to 0.0

		if ((idsflag == ONCE \|\| lockcount) && !fixstore) {
		modify->add_fix(fmt::format("{}_COMPUTE_STORE {} STORE peratom 1 1",
		id,group->names[igroup]));
		std::string cmd = id + std::string("_COMPUTE_STORE");
		id_fix = new char[cmd.size()+1];
		strcpy(id_fix,cmd.c_str());

		cmd += fmt::format(" {} STORE peratom 1 1", group->names[igroup]);
		modify->add_fix(cmd);
		fixstore = (FixStore *) modify->fix[modify->nfix-1];
		}

+6 −2

Original line number	Diff line number	Diff line
		@@ -73,8 +73,12 @@ ComputeDisplaceAtom::ComputeDisplaceAtom(LAMMPS lmp, int narg, char *arg) :
		// create a new fix STORE style
		// id = compute-ID + COMPUTE_STORE, fix group = compute group

		modify->add_fix(fmt::format("{}_COMPUTE_STORE {} STORE peratom 1 3",
		id,group->names[igroup]));
		std::string cmd = id + std::string("_COMPUTE_STORE");
		id_fix = new char[cmd.size()+1];
		strcpy(id_fix,cmd.c_str());

		cmd += fmt::format(" {} STORE peratom 1 3", group->names[igroup]);
		modify->add_fix(cmd);
		fix = (FixStore *) modify->fix[modify->nfix-1];

		// calculate xu,yu,zu for fix store array

+6 −11

Original line number	Diff line number	Diff line
		@@ -55,17 +55,12 @@ FixNumDiff::FixNumDiff(LAMMPS lmp, int narg, char *arg) :
		if (nevery <= 0 \|\| delta <= 0.0)
		error->all(FLERR,"Illegal fix numdiff command");

		int n = strlen(id) + 6;
		id_pe = new char[n];
		strcpy(id_pe,id);
		strcat(id_pe,"_pe");

		char *newarg = new char[3];
		newarg[0] = id_pe;
		newarg[1] = (char *) "all";
		newarg[2] = (char *) "pe";
		modify->add_compute(3,newarg);
		delete [] newarg;
		std::string cmd = id + std::string("_pe");
		id_pe = new char[cmd.size()+1];
		strcpy(id_pe,cmd.c_str());

		cmd += " all pe";
		modify->add_compute(cmd);

		maxatom = 0;

+13 −23

Original line number	Diff line number	Diff line
		@@ -14,6 +14,7 @@
		#include "fix_press_berendsen.h"
		#include <cstring>
		#include <cmath>
		#include <string>
		#include "atom.h"
		#include "force.h"
		#include "comm.h"
		@@ -217,35 +218,24 @@ FixPressBerendsen::FixPressBerendsen(LAMMPS lmp, int narg, char *arg) :
		// compute group = all since pressure is always global (group all)
		// and thus its KE/temperature contribution should use group all

		int n = strlen(id) + 6;
		id_temp = new char[n];
		strcpy(id_temp,id);
		strcat(id_temp,"_temp");

		char *newarg = new char[3];
		newarg[0] = id_temp;
		newarg[1] = (char *) "all";
		newarg[2] = (char *) "temp";
		modify->add_compute(3,newarg);
		delete [] newarg;
		std::string tcmd = id + std::string("_temp");
		id_temp = new char[tcmd.size()+1];
		strcpy(id_temp,tcmd.c_str());

		tcmd += " all temp";
		modify->add_compute(tcmd);
		tflag = 1;

		// create a new compute pressure style
		// id = fix-ID + press, compute group = all
		// pass id_temp as 4th arg to pressure constructor

		n = strlen(id) + 7;
		id_press = new char[n];
		strcpy(id_press,id);
		strcat(id_press,"_press");

		newarg = new char*[4];
		newarg[0] = id_press;
		newarg[1] = (char *) "all";
		newarg[2] = (char *) "pressure";
		newarg[3] = id_temp;
		modify->add_compute(4,newarg);
		delete [] newarg;
		std::string pcmd = id + std::string("_press");
		id_press = new char[pcmd.size()+1];
		strcpy(id_press,pcmd.c_str());

		pcmd += " all pressure " + std::string(id_temp);
		modify->add_compute(pcmd);
		pflag = 1;

		nrigid = 0;

+7 −11

Original line number	Diff line number	Diff line
		@@ -13,6 +13,7 @@

		#include "fix_temp_berendsen.h"
		#include <cstring>
		#include <string>
		#include <cmath>
		#include "atom.h"
		#include "force.h"
		@@ -70,17 +71,12 @@ FixTempBerendsen::FixTempBerendsen(LAMMPS lmp, int narg, char *arg) :
		// create a new compute temp style
		// id = fix-ID + temp, compute group = fix group

		int n = strlen(id) + 6;
		id_temp = new char[n];
		strcpy(id_temp,id);
		strcat(id_temp,"_temp");

		char *newarg = new char[3];
		newarg[0] = id_temp;
		newarg[1] = group->names[igroup];
		newarg[2] = (char *) "temp";
		modify->add_compute(3,newarg);
		delete [] newarg;
		std::string cmd = id + std::string("_temp");
		id_temp = new char[cmd.size()+1];
		strcpy(id_temp,cmd.c_str());

		cmd += group->names[igroup] + std::string(" temp");
		modify->add_compute(cmd);
		tflag = 1;

		energy = 0;