diff --git a/doc/src/dump_modify.txt b/doc/src/dump_modify.txt
index 6de6de545e720d518316ea9d31c82fb825fd8c9c..3230507dc3eaebc8bce634acf6a7ac2e3c2c7707 100644
--- a/doc/src/dump_modify.txt
+++ b/doc/src/dump_modify.txt
@@ -15,7 +15,7 @@ dump_modify dump-ID keyword values ... :pre
dump-ID = ID of dump to modify :ulb,l
one or more keyword/value pairs may be appended :l
these keywords apply to various dump styles :l
-keyword = {append} or {at} or {buffer} or {delay} or {element} or {every} or {fileper} or {first} or {flush} or {format} or {image} or {label} or {nfile} or {pad} or {precision} or {region} or {scale} or {sort} or {thresh} or {unwrap} :l
+keyword = {append} or {at} or {buffer} or {delay} or {element} or {every} or {fileper} or {first} or {flush} or {format} or {image} or {label} or {maxfiles} or {nfile} or {pad} or {precision} or {region} or {scale} or {sort} or {thresh} or {unwrap} :l
{append} arg = {yes} or {no}
{at} arg = N
N = index of frame written upon first dump
@@ -37,6 +37,8 @@ keyword = {append} or {at} or {buffer} or {delay} or {element} or {every} or {fi
{image} arg = {yes} or {no}
{label} arg = string
string = character string (e.g. BONDS) to use in header of dump local file
+ {maxfiles} arg = Fmax
+ Fmax = keep only the most recent {Fmax} snapshots (one snapshot per file)
{nfile} arg = Nf
Nf = write this many files, one from each of Nf processors
{pad} arg = Nchar = # of characters to convert timestep to
@@ -364,6 +366,20 @@ e.g. BONDS or ANGLES.
:line
+The {maxfiles} keyword can only be used when a '*' wildcard is
+included in the dump file name, i.e. when writing a new file(s) for
+each snapshot. The specified {Fmax} is how many snapshots will be
+kept. Once this number is reached, the file(s) containing the oldest
+snapshot is deleted before a new dump file is written. If the
+specified {Fmax} <= 0, then all files are retained.
+
+This can be useful for debugging, especially if you don't know on what
+timestep something bad will happen, e.g. when LAMMPS will exit with an
+error. You can dump every timestep, and limit the number of dump
+files produced, even if you run for 1000s of steps.
+
+:line
+
The {nfile} or {fileper} keywords can be used in conjunction with the
"%" wildcard character in the specified dump file name, for all dump
styles except the {dcd}, {image}, {movie}, {xtc}, and {xyz} styles
@@ -901,6 +917,7 @@ flush = yes
format = %d and %g for each integer or floating point value
image = no
label = ENTRIES
+maxifiles = -1
nfile = 1
pad = 0
pbc = no
diff --git a/lib/atc/Function.cpp b/lib/atc/Function.cpp
index fb615e7befa05a59f7723f844e56e893a37818b9..6004937a018ffe58fcc6f4c0ace6cf916b881f83 100644
--- a/lib/atc/Function.cpp
+++ b/lib/atc/Function.cpp
@@ -1,4 +1,6 @@
+#ifndef _WIN32
#include <alloca.h>
+#endif
#include "Function.h"
#include "ATC_Error.h"
#include "LammpsInterface.h"
@@ -59,7 +61,11 @@ namespace ATC {
{
string type = args[0];
int narg = nargs -1;
+#ifdef _WIN32
+ double *dargs = (double *) _alloca(sizeof(double) * narg);
+#endif
double *dargs = (double *) alloca(sizeof(double) * narg);
+#endif
for (int i = 0; i < narg; ++i) dargs[i] = atof(args[i+1]);
return function(type, narg, dargs);
@@ -193,7 +199,11 @@ XT_Function_Mgr * XT_Function_Mgr::myInstance_ = NULL;
{
string type = args[0];
int narg = nargs -1;
+#ifdef _WIN32
+ double *dargs = (double *) _alloca(sizeof(double) * narg);
+#else
double *dargs = (double *) alloca(sizeof(double) * narg);
+#endif
for (int i = 0; i < narg; ++i) dargs[i] = atof(args[i+1]);
return function(type, narg, dargs);
diff --git a/src/COMPRESS/dump_atom_gz.cpp b/src/COMPRESS/dump_atom_gz.cpp
index fb605b74cee56bae62e53ab4f0251f7e612d3aa1..ef7e6583be5e28d1af258aa636fa6c509816bc47 100644
--- a/src/COMPRESS/dump_atom_gz.cpp
+++ b/src/COMPRESS/dump_atom_gz.cpp
@@ -71,6 +71,19 @@ void DumpAtomGZ::openfile()
sprintf(filecurrent,pad,filestar,update->ntimestep,ptr+1);
}
*ptr = '*';
+ if (maxfiles > 0) {
+ if (numfiles < maxfiles) {
+ nameslist[numfiles] = new char[strlen(filecurrent)+1];
+ strcpy(nameslist[numfiles],filecurrent);
+ ++numfiles;
+ } else {
+ remove(nameslist[fileidx]);
+ delete[] nameslist[fileidx];
+ nameslist[fileidx] = new char[strlen(filecurrent)+1];
+ strcpy(nameslist[fileidx],filecurrent);
+ fileidx = (fileidx + 1) % maxfiles;
+ }
+ }
}
// each proc with filewriter = 1 opens a file
diff --git a/src/COMPRESS/dump_cfg_gz.cpp b/src/COMPRESS/dump_cfg_gz.cpp
index a1ffa92ec859958c616a310c7705c088f35114c0..aaeb878584b0cca77110b1a7bbef58d8de6f6cab 100644
--- a/src/COMPRESS/dump_cfg_gz.cpp
+++ b/src/COMPRESS/dump_cfg_gz.cpp
@@ -75,6 +75,19 @@ void DumpCFGGZ::openfile()
sprintf(filecurrent,pad,filestar,update->ntimestep,ptr+1);
}
*ptr = '*';
+ if (maxfiles > 0) {
+ if (numfiles < maxfiles) {
+ nameslist[numfiles] = new char[strlen(filecurrent)+1];
+ strcpy(nameslist[numfiles],filecurrent);
+ ++numfiles;
+ } else {
+ remove(nameslist[fileidx]);
+ delete[] nameslist[fileidx];
+ nameslist[fileidx] = new char[strlen(filecurrent)+1];
+ strcpy(nameslist[fileidx],filecurrent);
+ fileidx = (fileidx + 1) % maxfiles;
+ }
+ }
}
// each proc with filewriter = 1 opens a file
diff --git a/src/COMPRESS/dump_custom_gz.cpp b/src/COMPRESS/dump_custom_gz.cpp
index 52d67445be0ca940fdafc3b08ef8ba9bb93c51ab..9c30f4742f92de2dcf92c2c4c2e22f28b9c1ca02 100644
--- a/src/COMPRESS/dump_custom_gz.cpp
+++ b/src/COMPRESS/dump_custom_gz.cpp
@@ -73,6 +73,19 @@ void DumpCustomGZ::openfile()
sprintf(filecurrent,pad,filestar,update->ntimestep,ptr+1);
}
*ptr = '*';
+ if (maxfiles > 0) {
+ if (numfiles < maxfiles) {
+ nameslist[numfiles] = new char[strlen(filecurrent)+1];
+ strcpy(nameslist[numfiles],filecurrent);
+ ++numfiles;
+ } else {
+ remove(nameslist[fileidx]);
+ delete[] nameslist[fileidx];
+ nameslist[fileidx] = new char[strlen(filecurrent)+1];
+ strcpy(nameslist[fileidx],filecurrent);
+ fileidx = (fileidx + 1) % maxfiles;
+ }
+ }
}
// each proc with filewriter = 1 opens a file
diff --git a/src/COMPRESS/dump_xyz_gz.cpp b/src/COMPRESS/dump_xyz_gz.cpp
index 047ad8652f9587bdba8d306be030a357711ccc78..7be1a10fe2b15b19daa5f3b93d0659d75959922f 100644
--- a/src/COMPRESS/dump_xyz_gz.cpp
+++ b/src/COMPRESS/dump_xyz_gz.cpp
@@ -73,6 +73,19 @@ void DumpXYZGZ::openfile()
sprintf(filecurrent,pad,filestar,update->ntimestep,ptr+1);
}
*ptr = '*';
+ if (maxfiles > 0) {
+ if (numfiles < maxfiles) {
+ nameslist[numfiles] = new char[strlen(filecurrent)+1];
+ strcpy(nameslist[numfiles],filecurrent);
+ ++numfiles;
+ } else {
+ remove(nameslist[fileidx]);
+ delete[] nameslist[fileidx];
+ nameslist[fileidx] = new char[strlen(filecurrent)+1];
+ strcpy(nameslist[fileidx],filecurrent);
+ fileidx = (fileidx + 1) % maxfiles;
+ }
+ }
}
// each proc with filewriter = 1 opens a file
diff --git a/src/MPIIO/dump_atom_mpiio.cpp b/src/MPIIO/dump_atom_mpiio.cpp
index 4422ef1cdfb5c16df75cdd8ff745d67a212d889d..f2f299144261d9d6035e49db8e1f30dedeea38ac 100644
--- a/src/MPIIO/dump_atom_mpiio.cpp
+++ b/src/MPIIO/dump_atom_mpiio.cpp
@@ -77,6 +77,19 @@ void DumpAtomMPIIO::openfile()
sprintf(filecurrent,pad,filestar,update->ntimestep,ptr+1);
}
*ptr = '*';
+ if (maxfiles > 0) {
+ if (numfiles < maxfiles) {
+ nameslist[numfiles] = new char[strlen(filecurrent)+1];
+ strcpy(nameslist[numfiles],filecurrent);
+ ++numfiles;
+ } else {
+ remove(nameslist[fileidx]);
+ delete[] nameslist[fileidx];
+ nameslist[fileidx] = new char[strlen(filecurrent)+1];
+ strcpy(nameslist[fileidx],filecurrent);
+ fileidx = (fileidx + 1) % maxfiles;
+ }
+ }
}
if (append_flag) { // append open
diff --git a/src/MPIIO/dump_cfg_mpiio.cpp b/src/MPIIO/dump_cfg_mpiio.cpp
index a367a25525d2876fac9a0736cce212e5c8bd524a..c580d2e7af71cdb1b7ca037392e0e0656b6ac5b0 100644
--- a/src/MPIIO/dump_cfg_mpiio.cpp
+++ b/src/MPIIO/dump_cfg_mpiio.cpp
@@ -94,6 +94,19 @@ void DumpCFGMPIIO::openfile()
sprintf(filecurrent,pad,filestar,update->ntimestep,ptr+1);
}
*ptr = '*';
+ if (maxfiles > 0) {
+ if (numfiles < maxfiles) {
+ nameslist[numfiles] = new char[strlen(filecurrent)+1];
+ strcpy(nameslist[numfiles],filecurrent);
+ ++numfiles;
+ } else {
+ remove(nameslist[fileidx]);
+ delete[] nameslist[fileidx];
+ nameslist[fileidx] = new char[strlen(filecurrent)+1];
+ strcpy(nameslist[fileidx],filecurrent);
+ fileidx = (fileidx + 1) % maxfiles;
+ }
+ }
}
if (append_flag) { // append open
diff --git a/src/MPIIO/dump_custom_mpiio.cpp b/src/MPIIO/dump_custom_mpiio.cpp
index 1ef2c0a9d08e09bb209b8e739bb28f7137cd6bc7..3650ca994e4d519d319ae0d182cb9b2011afd764 100644
--- a/src/MPIIO/dump_custom_mpiio.cpp
+++ b/src/MPIIO/dump_custom_mpiio.cpp
@@ -97,6 +97,19 @@ void DumpCustomMPIIO::openfile()
sprintf(filecurrent,pad,filestar,update->ntimestep,ptr+1);
}
*ptr = '*';
+ if (maxfiles > 0) {
+ if (numfiles < maxfiles) {
+ nameslist[numfiles] = new char[strlen(filecurrent)+1];
+ strcpy(nameslist[numfiles],filecurrent);
+ ++numfiles;
+ } else {
+ remove(nameslist[fileidx]);
+ delete[] nameslist[fileidx];
+ nameslist[fileidx] = new char[strlen(filecurrent)+1];
+ strcpy(nameslist[fileidx],filecurrent);
+ fileidx = (fileidx + 1) % maxfiles;
+ }
+ }
}
if (append_flag) { // append open
diff --git a/src/MPIIO/dump_xyz_mpiio.cpp b/src/MPIIO/dump_xyz_mpiio.cpp
index 267f4fa900e3a48aa24f32118044dc2904bc13a6..f15d340cd14f3f470ac981e80d29c7428c2f6e09 100644
--- a/src/MPIIO/dump_xyz_mpiio.cpp
+++ b/src/MPIIO/dump_xyz_mpiio.cpp
@@ -97,6 +97,19 @@ void DumpXYZMPIIO::openfile()
sprintf(filecurrent,pad,filestar,update->ntimestep,ptr+1);
}
*ptr = '*';
+ if (maxfiles > 0) {
+ if (numfiles < maxfiles) {
+ nameslist[numfiles] = new char[strlen(filecurrent)+1];
+ strcpy(nameslist[numfiles],filecurrent);
+ ++numfiles;
+ } else {
+ remove(nameslist[fileidx]);
+ delete[] nameslist[fileidx];
+ nameslist[fileidx] = new char[strlen(filecurrent)+1];
+ strcpy(nameslist[fileidx],filecurrent);
+ fileidx = (fileidx + 1) % maxfiles;
+ }
+ }
}
if (append_flag) { // append open
diff --git a/src/dump.cpp b/src/dump.cpp
index 46e556600a8473ffa80feca8bc90a28e08a788f1..7c171015bb4e201f8a8602294ad53c2c9937fbf6 100644
--- a/src/dump.cpp
+++ b/src/dump.cpp
@@ -91,6 +91,11 @@ Dump::Dump(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
pbcflag = 0;
delay_flag = 0;
+ maxfiles = -1;
+ numfiles = 0;
+ fileidx = 0;
+ nameslist = NULL;
+
maxbuf = maxids = maxsort = maxproc = 0;
buf = bufsort = NULL;
ids = idsort = NULL;
@@ -187,6 +192,14 @@ Dump::~Dump()
if (multiproc) MPI_Comm_free(&clustercomm);
+ // delete storage for caching file names
+
+ if (maxfiles > 0) {
+ for (int idx=0; idx < numfiles; ++idx)
+ delete[] nameslist[idx];
+ delete[] nameslist;
+ }
+
// XTC style sets fp to NULL since it closes file in its destructor
if (multifile == 0 && fp != NULL) {
@@ -549,6 +562,19 @@ void Dump::openfile()
sprintf(filecurrent,pad,filestar,update->ntimestep,ptr+1);
}
*ptr = '*';
+ if (maxfiles > 0) {
+ if (numfiles < maxfiles) {
+ nameslist[numfiles] = new char[strlen(filecurrent)+1];
+ strcpy(nameslist[numfiles],filecurrent);
+ ++numfiles;
+ } else {
+ remove(nameslist[fileidx]);
+ delete[] nameslist[fileidx];
+ nameslist[fileidx] = new char[strlen(filecurrent)+1];
+ strcpy(nameslist[fileidx],filecurrent);
+ fileidx = (fileidx + 1) % maxfiles;
+ }
+ }
}
// each proc with filewriter = 1 opens a file
@@ -1003,6 +1029,27 @@ void Dump::modify_params(int narg, char **arg)
iarg += n;
}
+ } else if (strcmp(arg[iarg],"maxfiles") == 0) {
+ if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+ if (!multifile)
+ error->all(FLERR,"Cannot use dump_modify maxfiles "
+ "without * in dump file name");
+ // wipe out existing storage
+ if (maxfiles > 0) {
+ for (int idx=0; idx < numfiles; ++idx)
+ delete[] nameslist[idx];
+ delete[] nameslist;
+ }
+ maxfiles = force->inumeric(FLERR,arg[iarg+1]);
+ if (maxfiles == 0) error->all(FLERR,"Illegal dump_modify command");
+ if (maxfiles > 0) {
+ nameslist = new char*[maxfiles];
+ numfiles = 0;
+ for (int idx=0; idx < maxfiles; ++idx)
+ nameslist[idx] = NULL;
+ fileidx = 0;
+ }
+ iarg += 2;
} else if (strcmp(arg[iarg],"nfile") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
if (!multiproc)
diff --git a/src/dump.h b/src/dump.h
index cb4b71e45d65420d94b8d995aae7d38f8fcc9587..1c6a131f76088e060cf5cb697e7ef744d660d95e 100644
--- a/src/dump.h
+++ b/src/dump.h
@@ -106,6 +106,11 @@ class Dump : protected Pointers {
double boxzlo,boxzhi;
double boxxy,boxxz,boxyz;
+ int maxfiles; // max number of files created, -1 == infinite
+ int numfiles; // number of files in names list
+ int fileidx; // index of file in names list
+ char **nameslist; // list of history file names
+
bigint ntotal; // total # of per-atom lines in snapshot
int reorderflag; // 1 if OK to reorder instead of sort
int ntotal_reorder; // # of atoms that must be in snapshot
diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp
index f2ec7f36dca3bf6035e110e92d0bfb69aa4cbffa..40d74a1d746837209696e13f6aecfd9ea6deaf54 100644
--- a/src/dump_custom.cpp
+++ b/src/dump_custom.cpp
@@ -59,7 +59,7 @@ DumpCustom::DumpCustom(LAMMPS *lmp, int narg, char **arg) :
earg(NULL), vtype(NULL), vformat(NULL), columns(NULL), choose(NULL),
dchoose(NULL), clist(NULL), field2index(NULL), argindex(NULL), id_compute(NULL),
compute(NULL), id_fix(NULL), fix(NULL), id_variable(NULL), variable(NULL),
- vbuf(NULL), id_custom(NULL), flag_custom(NULL), typenames(NULL),
+ vbuf(NULL), id_custom(NULL), flag_custom(NULL), typenames(NULL),
pack_choice(NULL)
{
if (narg == 5) error->all(FLERR,"No dump custom arguments specified");
@@ -1675,7 +1675,7 @@ int DumpCustom::modify_param(int narg, char **arg)
if (strcmp(arg[0],"refresh") == 0) {
if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
- if (strncmp(arg[1],"c_",2) != 0)
+ if (strncmp(arg[1],"c_",2) != 0)
error->all(FLERR,"Illegal dump_modify command");
if (refreshflag) error->all(FLERR,"Dump modify can only have one refresh");