forked from lijiext/lammps
Merge remote-tracking branch 'github/read-dump-parallel' into collected-post-stable-patches
# Conflicts: # src/read_dump.cpp
This commit is contained in:
Axel Kohlmeyer
commit
22f99be57e
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|
@ -22,7 +22,8 @@ field = {x} or {y} or {z} or {vx} or {vy} or {vz} or {q} or {ix} or {iy} or {iz}
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{ix},{iy},{iz} = image flags in each dimension
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{fx},{fy},{fz} = force components :pre
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zero or more keyword/value pairs may be appended :l
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keyword = {box} or {replace} or {purge} or {trim} or {add} or {label} or {scaled} or {wrapped} or {format} :l
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keyword = {nfile} or {box} or {replace} or {purge} or {trim} or {add} or {label} or {scaled} or {wrapped} or {format} :l
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{nfile} value = Nfiles = how many parallel dump files exist
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{box} value = {yes} or {no} = replace simulation box with dump box
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{replace} value = {yes} or {no} = overwrite atoms with dump atoms
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{purge} value = {yes} or {no} = delete all atoms before adding dump atoms
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@ -85,9 +86,18 @@ command, after the dump snapshot is read.
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If the dump filename specified as {file} ends with ".gz", the dump
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file is read in gzipped format. You cannot (yet) read a dump file
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that was written in binary format with a ".bin" suffix, or to multiple
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files via the "%" option in the dump file name. See the
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"dump"_dump.html command for details.
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that was written in binary format with a ".bin" suffix.
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You can read dump files that were written (in parallel) to multiple
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files via the "%" wild-card character in the dump file name. If any
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specified dump file name contains a "%", they must all contain it.
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See the "dump"_dump.html command for details.
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The "%" wild-card character is only supported by the {native} format
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for dump files, described next.
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If reading parallel dump files, you must also use the {nfile} keyword
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to tell LAMMPS how many parallel files exist, via its specified
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{Nfiles} value.
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The format of the dump file is selected through the {format} keyword.
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If specified, it must be the last keyword used, since all remaining
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|
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@ -89,12 +89,23 @@ this auxiliary information should be defined in the usual way, e.g. in
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a data file read in by a "read_data"_read_data.html command, before
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using the rerun command.
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Also note that the frequency of thermodynamic or dump output from the
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rerun simulation will depend on settings made in the rerun script, the
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same as for output from any LAMMPS simulation. See further info below
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as to what that means if the timesteps for snapshots read from dump
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files do not match the specified output frequency.
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:line
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If more than one dump file is specified, the dump files are read one
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after the other. It is assumed that snapshot timesteps will be in
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ascending order. If a snapshot is encountered that is not in
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ascending order, it will cause the rerun command to complete.
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ascending order, it will skip the snapshot until it reads one that is.
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This allows skipping of a duplicate snapshot (same timestep),
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e.g. that appeared at the end of one file and beginning of the next.
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However if you specify a series of dump files in an incorrect order
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(with respect to the timesteps they contain), you may skip large
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numbers of snapshots
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The {first}, {last}, {every}, {skip} keywords determine which
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snapshots are read from the dump file(s). Snapshots are skipped until
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@ -177,12 +188,12 @@ a timestep it expects to be, LAMMPS will flag an error.
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The various forms of LAMMPS output, as defined by the
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"thermo_style"_thermo_style.html, "thermo"_thermo.html,
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"dump"_dump.html, and "restart"_restart.html commands occur on
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specific timesteps. If successive dump snapshots skip those
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timesteps, then no output will be produced. E.g. if you request
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thermodynamic output every 100 steps, but the dump file snapshots are
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every 1000 steps, then you will only see thermodynamic output every
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1000 steps.
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"dump"_dump.html, and "restart"_restart.html commands occur with
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specified frequency, e.g. every N steps. If the timestep for a dump
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snapshot is not a multiple of N, then it will be read and processed,
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but no output will be produced. If you want output for every dump
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snapshot, you can simply use N=1 for an output frequency, e.g. for
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thermodyanmic output or new dump file output.
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:line
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File diff suppressed because it is too large
Load Diff
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@ -22,6 +22,7 @@ CommandStyle(read_dump,ReadDump)
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#ifndef LMP_READ_DUMP_H
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#define LMP_READ_DUMP_H
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#include <mpi.h>
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#include <cstdio>
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#include "pointers.h"
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@ -43,15 +44,26 @@ class ReadDump : protected Pointers {
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private:
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int me,nprocs;
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FILE *fp;
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int dimension;
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char **files; // list of input dump files to process
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int nfile; // # of dump files to process (each may be parallel)
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int currentfile; // current open file (0 to nfile-1)
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MPI_Comm clustercomm; // comm for proc cluster that reads/shares a file
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int me_cluster,nprocs_cluster; // proc ID and count for my read cluster
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int multiproc; // 0 = each dump file is a single file
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// 1 = each dump file is parallel (multiple files)
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int multiproc_nfile; // number of parallel files in one dump file
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int nreader; // # of parallel dump files read by my cluster
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int firstfile; // index of 1st dump file my cluster reads
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// (0 to multiproc_nfile-1)
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int filereader; // 1 if this proc reads from a dump file(s)
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int dimension; // same as in Domain
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int triclinic;
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int nfile; // # of dump files to process
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char **files; // list of file names
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int currentfile; // currently open file
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int boxflag; // overwrite simulation with dump file box params
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int replaceflag,addflag; // flags for processing dump snapshot atoms
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int trimflag,purgeflag;
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@ -59,10 +71,13 @@ private:
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int wrapflag; // user 0/1 if dump file coords are unwrapped/wrapped
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char *readerstyle; // style of dump files to read
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int nnew; // # of dump file atoms this proc owns
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int nfield; // # of fields to extract from dump file
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int *fieldtype; // type of each field = X,VY,IZ,etc
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char **fieldlabel; // user specified label for field
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double **fields; // per-atom field values
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int maxnew; // allocation size of fields array
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double **buf; // read buffer
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int scaled; // 0/1 if dump file coords are unscaled/scaled
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int wrapped; // 0/1 if dump file coords are unwrapped/wrapped
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@ -71,20 +86,26 @@ private:
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double xlo,xhi,ylo,yhi,zlo,zhi,xy,xz,yz; // dump snapshot box params
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double xprd,yprd,zprd;
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bigint nsnapatoms; // # of atoms in dump file shapshot
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bigint *nsnapatoms; // # of atoms in one snapshot from
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// one (parallel) dump file
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// nreader-length vector b/c a reader proc
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// may read from multiple parallel dump files
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int npurge,nreplace,ntrim,nadd; // stats on processed atoms
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int addproc; // proc that should add next atom
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int yindex,zindex; // field index for Y,Z coords
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int *uflag; // set to 1 if snapshot atom matches owned atom
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int *ucflag,*ucflag_all; // set to 1 if snapshot chunk atom was processed
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class Reader **readers; // class that reads a dump file
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// nreader-length list of readers if proc reads
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// from multiple parallel dump files
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class Reader *reader; // class that reads dump file
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void read_atoms();
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void process_atoms();
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void migrate_old_atoms();
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void migrate_new_atoms();
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void migrate_atoms_by_coords();
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void setup_multiproc();
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int whichtype(char *);
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void process_atoms(int);
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void delete_atoms();
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double xfield(int, int);
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double yfield(int, int);
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|
|
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File diff suppressed because it is too large
Load Diff
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@ -0,0 +1,172 @@
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|||
/* -*- c++ -*- ----------------------------------------------------------
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||||
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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||||
http://lammps.sandia.gov, Sandia National Laboratories
|
||||
Steve Plimpton, sjplimp@sandia.gov
|
||||
|
||||
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||
certain rights in this software. This software is distributed under
|
||||
the GNU General Public License.
|
||||
|
||||
See the README file in the top-level LAMMPS directory.
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||||
|
||||
Contributed by Timothy Sirk
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||||
------------------------------------------------------------------------- */
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||||
|
||||
#ifdef COMMAND_CLASS
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CommandStyle(read_dump2,ReadDump2)
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#else
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#ifndef LMP_READ_DUMP2_H
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#define LMP_READ_DUMP2_H
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#include <cstdio>
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#include "pointers.h"
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namespace LAMMPS_NS {
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class ReadDump2 : protected Pointers {
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public:
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ReadDump2(class LAMMPS *);
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~ReadDump2();
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void command(int, char **);
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||||
void store_files(int, char **);
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void setup_reader(int, char **);
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bigint seek(bigint, int);
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void header(int);
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bigint next(bigint, bigint, int, int);
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void atoms();
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int fields_and_keywords(int, char **);
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private:
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int me,nprocs;
|
||||
FILE *fp;
|
||||
|
||||
int dimension;
|
||||
int triclinic;
|
||||
|
||||
int nfile; // # of dump files to process
|
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char **files; // list of file names
|
||||
int currentfile; // currently open file
|
||||
|
||||
int boxflag; // overwrite simulation with dump file box params
|
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int replaceflag,addflag; // flags for processing dump snapshot atoms
|
||||
int trimflag,purgeflag;
|
||||
int scaleflag; // user 0/1 if dump file coords are unscaled/scaled
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int wrapflag; // user 0/1 if dump file coords are unwrapped/wrapped
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char *readerstyle; // style of dump files to read
|
||||
|
||||
int nfield; // # of fields to extract from dump file
|
||||
int *fieldtype; // type of each field = X,VY,IZ,etc
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||||
char **fieldlabel; // user specified label for field
|
||||
double **fields; // per-atom field values
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||||
|
||||
int scaled; // 0/1 if dump file coords are unscaled/scaled
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int wrapped; // 0/1 if dump file coords are unwrapped/wrapped
|
||||
|
||||
double box[3][3]; // dump file box parameters
|
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double xlo,xhi,ylo,yhi,zlo,zhi,xy,xz,yz; // dump snapshot box params
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double xprd,yprd,zprd;
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||||
|
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bigint nsnapatoms; // # of atoms in dump file shapshot
|
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|
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int npurge,nreplace,ntrim,nadd; // stats on processed atoms
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||||
int addproc; // proc that should add next atom
|
||||
int yindex,zindex; // field index for Y,Z coords
|
||||
|
||||
int *uflag; // set to 1 if snapshot atom matches owned atom
|
||||
int *ucflag,*ucflag_all; // set to 1 if snapshot chunk atom was processed
|
||||
|
||||
class Reader *reader; // class that reads dump file
|
||||
|
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int whichtype(char *);
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void process_atoms(int);
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void delete_atoms();
|
||||
|
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double xfield(int, int);
|
||||
double yfield(int, int);
|
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double zfield(int, int);
|
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};
|
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|
||||
}
|
||||
|
||||
#endif
|
||||
#endif
|
||||
|
||||
/* ERROR/WARNING messages:
|
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|
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E: Read_dump command before simulation box is defined
|
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|
||||
The read_dump command cannot be used before a read_data, read_restart,
|
||||
or create_box command.
|
||||
|
||||
E: Illegal ... command
|
||||
|
||||
Self-explanatory. Check the input script syntax and compare to the
|
||||
documentation for the command. You can use -echo screen as a
|
||||
command-line option when running LAMMPS to see the offending line.
|
||||
|
||||
E: Dump file does not contain requested snapshot
|
||||
|
||||
Self-explanatory.
|
||||
|
||||
E: Unknown dump reader style
|
||||
|
||||
The choice of dump reader style via the format keyword is unknown.
|
||||
|
||||
E: No box information in dump, must use 'box no'
|
||||
|
||||
UNDOCUMENTED
|
||||
|
||||
E: Read_dump triclinic status does not match simulation
|
||||
|
||||
Both the dump snapshot and the current LAMMPS simulation must
|
||||
be using either an orthogonal or triclinic box.
|
||||
|
||||
E: Read_dump field not found in dump file
|
||||
|
||||
Self-explanatory.
|
||||
|
||||
E: Read_dump xyz fields do not have consistent scaling/wrapping
|
||||
|
||||
Self-explanatory.
|
||||
|
||||
E: All read_dump x,y,z fields must be specified for scaled, triclinic coords
|
||||
|
||||
For triclinic boxes and scaled coordinates you must specify all 3 of
|
||||
the x,y,z fields, else LAMMPS cannot reconstruct the unscaled
|
||||
coordinates.
|
||||
|
||||
E: Too many total atoms
|
||||
|
||||
See the setting for bigint in the src/lmptype.h file.
|
||||
|
||||
E: Read dump of atom property that isn't allocated
|
||||
|
||||
Self-explanatory.
|
||||
|
||||
E: Duplicate fields in read_dump command
|
||||
|
||||
Self-explanatory.
|
||||
|
||||
E: If read_dump purges it cannot replace or trim
|
||||
|
||||
These operations are not compatible. See the read_dump doc
|
||||
page for details.
|
||||
|
||||
E: Read_dump cannot use 'add keep' without atom IDs
|
||||
|
||||
UNDOCUMENTED
|
||||
|
||||
E: Cannot add atoms if dump file does not store atom type
|
||||
|
||||
UNDOCUMENTED
|
||||
|
||||
U: No box information in dump. You have to use 'box no'
|
||||
|
||||
Self-explanatory.
|
||||
|
||||
*/
|
||||
|
|
@ -31,11 +31,13 @@ class ReadRestart : protected Pointers {
|
|||
void command(int, char **);
|
||||
|
||||
private:
|
||||
int me,nprocs,nprocs_file,multiproc_file;
|
||||
int me,nprocs;
|
||||
FILE *fp;
|
||||
|
||||
int multiproc; // 0 = proc 0 writes for all
|
||||
// else # of procs writing files
|
||||
int multiproc; // 0 = restart file is a single file
|
||||
// 1 = restart file is parallel (multiple files)
|
||||
int multiproc_file; // # of parallel files in restart
|
||||
int nprocs_file; // total # of procs that wrote restart file
|
||||
|
||||
// MPI-IO values
|
||||
|
||||
|
|
|
|||
|
|
@ -18,6 +18,8 @@
|
|||
|
||||
using namespace LAMMPS_NS;
|
||||
|
||||
// only proc 0 calls methods of this class, except for constructor/destructor
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
Reader::Reader(LAMMPS *lmp) : Pointers(lmp)
|
||||
|
|
|
|||
|
|
@ -57,7 +57,7 @@ void Rerun::command(int narg, char **arg)
|
|||
if (nfile == 0 || nfile == narg) error->all(FLERR,"Illegal rerun command");
|
||||
|
||||
// parse optional args up until "dump"
|
||||
// user MAXBIGINT -1 so Output can add 1 to it and still be a big int
|
||||
// use MAXBIGINT -1 so Output can add 1 to it and still be a big int
|
||||
|
||||
bigint first = 0;
|
||||
bigint last = MAXBIGINT - 1;
|
||||
|
|
|
|||
|
|
@ -0,0 +1,193 @@
|
|||
/* ----------------------------------------------------------------------
|
||||
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||
http://lammps.sandia.gov, Sandia National Laboratories
|
||||
Steve Plimpton, sjplimp@sandia.gov
|
||||
|
||||
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||
certain rights in this software. This software is distributed under
|
||||
the GNU General Public License.
|
||||
|
||||
See the README file in the top-level LAMMPS directory.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#include <cstdlib>
|
||||
#include <cstring>
|
||||
#include "rerun2.h"
|
||||
#include "read_dump2.h"
|
||||
#include "domain.h"
|
||||
#include "update.h"
|
||||
#include "integrate.h"
|
||||
#include "modify.h"
|
||||
#include "output.h"
|
||||
#include "finish.h"
|
||||
#include "timer.h"
|
||||
#include "error.h"
|
||||
#include "force.h"
|
||||
|
||||
using namespace LAMMPS_NS;
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
Rerun2::Rerun2(LAMMPS *lmp) : Pointers(lmp) {}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void Rerun2::command(int narg, char **arg)
|
||||
{
|
||||
if (domain->box_exist == 0)
|
||||
error->all(FLERR,"Rerun command before simulation box is defined");
|
||||
|
||||
if (narg < 2) error->all(FLERR,"Illegal rerun command");
|
||||
|
||||
// list of dump files = args until a keyword
|
||||
|
||||
int iarg = 0;
|
||||
while (iarg < narg) {
|
||||
if (strcmp(arg[iarg],"first") == 0) break;
|
||||
if (strcmp(arg[iarg],"last") == 0) break;
|
||||
if (strcmp(arg[iarg],"every") == 0) break;
|
||||
if (strcmp(arg[iarg],"skip") == 0) break;
|
||||
if (strcmp(arg[iarg],"start") == 0) break;
|
||||
if (strcmp(arg[iarg],"stop") == 0) break;
|
||||
if (strcmp(arg[iarg],"dump") == 0) break;
|
||||
iarg++;
|
||||
}
|
||||
int nfile = iarg;
|
||||
if (nfile == 0 || nfile == narg) error->all(FLERR,"Illegal rerun command");
|
||||
|
||||
// parse optional args up until "dump"
|
||||
// use MAXBIGINT -1 so Output can add 1 to it and still be a big int
|
||||
|
||||
bigint first = 0;
|
||||
bigint last = MAXBIGINT - 1;
|
||||
int nevery = 0;
|
||||
int nskip = 1;
|
||||
int startflag = 0;
|
||||
int stopflag = 0;
|
||||
bigint start = -1;
|
||||
bigint stop = -1;
|
||||
|
||||
while (iarg < narg) {
|
||||
if (strcmp(arg[iarg],"first") == 0) {
|
||||
if (iarg+2 > narg) error->all(FLERR,"Illegal rerun command");
|
||||
first = force->bnumeric(FLERR,arg[iarg+1]);
|
||||
if (first < 0) error->all(FLERR,"Illegal rerun command");
|
||||
iarg += 2;
|
||||
} else if (strcmp(arg[iarg],"last") == 0) {
|
||||
if (iarg+2 > narg) error->all(FLERR,"Illegal rerun command");
|
||||
last = force->bnumeric(FLERR,arg[iarg+1]);
|
||||
if (last < 0) error->all(FLERR,"Illegal rerun command");
|
||||
iarg += 2;
|
||||
} else if (strcmp(arg[iarg],"every") == 0) {
|
||||
if (iarg+2 > narg) error->all(FLERR,"Illegal rerun command");
|
||||
nevery = force->inumeric(FLERR,arg[iarg+1]);
|
||||
if (nevery < 0) error->all(FLERR,"Illegal rerun command");
|
||||
iarg += 2;
|
||||
} else if (strcmp(arg[iarg],"skip") == 0) {
|
||||
if (iarg+2 > narg) error->all(FLERR,"Illegal rerun command");
|
||||
nskip = force->inumeric(FLERR,arg[iarg+1]);
|
||||
if (nskip <= 0) error->all(FLERR,"Illegal rerun command");
|
||||
iarg += 2;
|
||||
} else if (strcmp(arg[iarg],"start") == 0) {
|
||||
if (iarg+2 > narg) error->all(FLERR,"Illegal rerun command");
|
||||
startflag = 1;
|
||||
start = force->bnumeric(FLERR,arg[iarg+1]);
|
||||
if (start < 0) error->all(FLERR,"Illegal rerun command");
|
||||
iarg += 2;
|
||||
} else if (strcmp(arg[iarg],"stop") == 0) {
|
||||
if (iarg+2 > narg) error->all(FLERR,"Illegal rerun command");
|
||||
stopflag = 1;
|
||||
stop = force->bnumeric(FLERR,arg[iarg+1]);
|
||||
if (stop < 0) error->all(FLERR,"Illegal rerun command");
|
||||
iarg += 2;
|
||||
} else if (strcmp(arg[iarg],"dump") == 0) {
|
||||
break;
|
||||
} else error->all(FLERR,"Illegal rerun command");
|
||||
}
|
||||
|
||||
int nremain = narg - iarg - 1;
|
||||
if (nremain <= 0) error->all(FLERR,"Illegal rerun command");
|
||||
if (first > last) error->all(FLERR,"Illegal rerun command");
|
||||
if (startflag && stopflag && start > stop)
|
||||
error->all(FLERR,"Illegal rerun command");
|
||||
|
||||
// pass list of filenames to ReadDump
|
||||
// along with post-"dump" args and post-"format" args
|
||||
|
||||
ReadDump2 *rd = new ReadDump2(lmp);
|
||||
|
||||
rd->store_files(nfile,arg);
|
||||
if (nremain)
|
||||
nremain = rd->fields_and_keywords(nremain,&arg[narg-nremain]);
|
||||
else nremain = rd->fields_and_keywords(0,NULL);
|
||||
if (nremain) rd->setup_reader(nremain,&arg[narg-nremain]);
|
||||
else rd->setup_reader(0,NULL);
|
||||
|
||||
// perform the pseudo run
|
||||
// invoke lmp->init() only once
|
||||
// read all relevant snapshots
|
||||
// use setup_minimal() since atoms are already owned by correct procs
|
||||
// addstep_compute_all() insures energy/virial computed on every snapshot
|
||||
|
||||
update->whichflag = 1;
|
||||
|
||||
if (startflag) update->beginstep = update->firststep = start;
|
||||
else update->beginstep = update->firststep = first;
|
||||
if (stopflag) update->endstep = update->laststep = stop;
|
||||
else update->endstep = update->laststep = last;
|
||||
|
||||
int firstflag = 1;
|
||||
int ndump = 0;
|
||||
|
||||
lmp->init();
|
||||
|
||||
timer->init();
|
||||
timer->barrier_start();
|
||||
|
||||
bigint ntimestep = rd->seek(first,0);
|
||||
if (ntimestep < 0)
|
||||
error->all(FLERR,"Rerun dump file does not contain requested snapshot");
|
||||
|
||||
while (1) {
|
||||
ndump++;
|
||||
rd->header(firstflag);
|
||||
update->reset_timestep(ntimestep);
|
||||
rd->atoms();
|
||||
modify->init();
|
||||
update->integrate->setup_minimal(1);
|
||||
modify->end_of_step();
|
||||
if (firstflag) output->setup();
|
||||
else if (output->next) output->write(ntimestep);
|
||||
|
||||
firstflag = 0;
|
||||
ntimestep = rd->next(ntimestep,last,nevery,nskip);
|
||||
if (stopflag && ntimestep > stop)
|
||||
error->all(FLERR,"Read rerun dump file timestep > specified stop");
|
||||
if (ntimestep < 0) break;
|
||||
}
|
||||
|
||||
// insure thermo output on last dump timestep
|
||||
|
||||
output->next_thermo = update->ntimestep;
|
||||
output->write(update->ntimestep);
|
||||
|
||||
timer->barrier_stop();
|
||||
|
||||
update->integrate->cleanup();
|
||||
|
||||
// set update->nsteps to ndump for Finish stats to print
|
||||
|
||||
update->nsteps = ndump;
|
||||
|
||||
Finish finish(lmp);
|
||||
finish.end(1);
|
||||
|
||||
update->whichflag = 0;
|
||||
update->firststep = update->laststep = 0;
|
||||
update->beginstep = update->endstep = 0;
|
||||
|
||||
// clean-up
|
||||
|
||||
delete rd;
|
||||
}
|
||||
|
|
@ -0,0 +1,59 @@
|
|||
/* -*- c++ -*- ----------------------------------------------------------
|
||||
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||
http://lammps.sandia.gov, Sandia National Laboratories
|
||||
Steve Plimpton, sjplimp@sandia.gov
|
||||
|
||||
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||
certain rights in this software. This software is distributed under
|
||||
the GNU General Public License.
|
||||
|
||||
See the README file in the top-level LAMMPS directory.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#ifdef COMMAND_CLASS
|
||||
|
||||
CommandStyle(rerun2,Rerun2)
|
||||
|
||||
#else
|
||||
|
||||
#ifndef LMP_RERUN2_H
|
||||
#define LMP_RERUN2_H
|
||||
|
||||
#include "pointers.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class Rerun2 : protected Pointers {
|
||||
public:
|
||||
Rerun2(class LAMMPS *);
|
||||
void command(int, char **);
|
||||
};
|
||||
|
||||
}
|
||||
|
||||
#endif
|
||||
#endif
|
||||
|
||||
/* ERROR/WARNING messages:
|
||||
|
||||
E: Rerun command before simulation box is defined
|
||||
|
||||
The rerun command cannot be used before a read_data, read_restart, or
|
||||
create_box command.
|
||||
|
||||
E: Illegal ... command
|
||||
|
||||
Self-explanatory. Check the input script syntax and compare to the
|
||||
documentation for the command. You can use -echo screen as a
|
||||
command-line option when running LAMMPS to see the offending line.
|
||||
|
||||
E: Rerun dump file does not contain requested snapshot
|
||||
|
||||
Self-explanatory.
|
||||
|
||||
E: Read rerun dump file timestep > specified stop
|
||||
|
||||
Self-explanatory.
|
||||
|
||||
*/
|
||||
Loading…
Reference in New Issue