Merge pull request #12 from lammps/master

system (the quantity being minimized), you MUST enable the

"fix_modify"_fix_modify.html {energy} option for this fix.

This fix computes a global scalar, which can be accessed by various

"output commands"_Section_howto.html#howto_15.  The scalar is the

potential energy for all the restraints as discussed above. The scalar

value calculated by this fix is "extensive".

This fix computes a global scalar and a global vector of length 3, which

can be accessed by various "output commands"_Section_howto.html#howto_15.

The scalar is the total potential energy for {all} the restraints as

discussed above. The vector values are the sum of contributions to the

following individual categories:

1 = bond energy

2 = angle energy

3 = dihedral energy :ul

The scalar and vector values calculated by this fix are "extensive".

No parameter of this fix can be used with the {start/stop} keywords of

the "run"_run.html command.

      LammpsInterface::instance()->int_allmax(&send_size,&max_size);

      if (comm_rank == 0) {

        int intbuf[max_size];

        double buf[max_size];

        int *intbuf = new int[max_size];

        double *buf = new double[max_size];

        for (int iproc = 1; iproc < nprocs; iproc++) {

          LammpsInterface::instance()->int_recv(intbuf,max_size,iproc);

          LammpsInterface::instance()->recv(buf,max_size,iproc);

            out << intbuf[i] << "  " << buf[i] << "\n";

          }  

        }

        delete[] intbuf;

        delete[] buf;

      } else {

        int intbuf[send_size];

        double buf[send_size];

        int *intbuf = new int[send_size];

        double *buf = new double[send_size];

        for (int i = 0; i < send_size; i++) {

          intbuf[i] = id2tag[i];

          buf[i] = atomicVolumeMatrix(i,i);

        }

        LammpsInterface::instance()->int_send(intbuf,send_size);

        LammpsInterface::instance()->send(buf,send_size);

        delete[] intbuf;

        delete[] buf;

      }

    }

#include <cstdlib>

#include <iostream>

#include <string>

#include <stdio.h>

#include <cstdio>

// for macros

#include "MatrixDef.h"

#define ARRAY2D_H

#include <cstdlib>

#include <cstdio>

#include <string>

#include <iostream>

#include <cstdlib>

#include <stdio.h>

#include "Array.h"

#include <iostream>

#include <vector>

#include <math.h>

#include <cmath>

using ATC_Utility::command_line;

using ATC_Utility::str2dbl;