1f17e8ebbb
The dump and irregular classes were using qsort() from the C-library for sorting lists through custom comparison functions, which required access to additional data, which was passed via static class variables, i.e. globals. This collides with having multiple LAMMPS instances in the same address space. the calls to qsort() are replaced with a custom merge sort, which passes a void pointer to the comparison functions, which can contain any kind of desired information, e.g. a class handle or a list
97 lines
3.4 KiB
C++
97 lines
3.4 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifndef LMP_IRREGULAR_H
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#define LMP_IRREGULAR_H
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#include "pointers.h"
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namespace LAMMPS_NS {
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class Irregular : protected Pointers {
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public:
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Irregular(class LAMMPS *);
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~Irregular();
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void migrate_atoms(int sortflag = 0, int preassign = 0,
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int *procassign = NULL);
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int migrate_check();
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int create_data(int, int *, int sortflag = 0);
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void exchange_data(char *, int, char *);
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void destroy_data();
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bigint memory_usage();
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private:
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int me,nprocs;
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int triclinic;
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int map_style;
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int maxsend,maxrecv; // size of buf send/recv in # of doubles
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double *buf_send,*buf_recv; // bufs used in migrate_atoms
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int maxdbuf; // size of double buf in bytes
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double *dbuf; // double buf for largest single atom send
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int maxbuf; // size of char buf in bytes
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char *buf; // char buf for largest single data send
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int *mproclist,*msizes; // persistent vectors in migrate_atoms
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int maxlocal; // allocated size of mproclist and msizes
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int *work1,*work2; // work vectors
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// plan params for irregular communication of atoms or datums
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// no params refer to atoms/data copied to self
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int nsend_proc; // # of messages to send
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int nrecv_proc; // # of messages to recv
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int sendmax_proc; // # of doubles/datums in largest send message
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int *proc_send; // list of procs to send to
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int *num_send; // # of atoms/datums to send to each proc
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int *index_send; // list of which atoms/datums to send to each proc
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int *proc_recv; // list of procs to recv from
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MPI_Request *request; // MPI requests for posted recvs
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MPI_Status *status; // MPI statuses for WaitAll
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// extra plan params plan for irregular communication of atoms
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// no params refer to atoms copied to self
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int *length_send; // # of doubles to send to each proc
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int *length_recv; // # of doubles to recv from each proc
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int *offset_send; // where each atom starts in send buffer
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// extra plan params plan for irregular communication of datums
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// 2 self params refer to data copied to self
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int *num_recv; // # of datums to recv from each proc
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int num_self; // # of datums to copy to self
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int *index_self; // list of which datums to copy to self
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// private methods
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int create_atom(int, int *, int *, int);
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void exchange_atom(double *, int *, double *);
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void destroy_atom();
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int binary(double, int, double *);
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void grow_send(int,int); // reallocate send buffer
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void grow_recv(int); // free/allocate recv buffer
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};
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}
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#endif
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/* ERROR/WARNING messages:
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*/
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