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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13623 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-07-16 22:41:28 +00:00
parent a7d83dae9d
commit 5288406600
6 changed files with 393 additions and 1 deletions
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2
src/dump.h
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@ -24,6 +24,7 @@ class Dump : protected Pointers {
public:
char *id; // user-defined name of Dump
char *style; // style of Dump
char *filename; // user-specified file
int igroup,groupbit; // group that Dump is performed on
int first_flag; // 0 if no initial dump, 1 if yes initial dump
@ -52,7 +53,6 @@ class Dump : protected Pointers {
protected:
int me,nprocs; // proc info
char *filename; // user-specified file
int compressed; // 1 if dump file is written compressed, 0 no
int binary; // 1 if dump file is written binary, 0 no
int multifile; // 0 = one big file, 1 = one file per timestep

336
src/info.cpp Normal file
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@ -0,0 +1,336 @@
/* ----------------------------------------------------------------------
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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "string.h"
#include "info.h"
#include "atom.h"
#include "comm.h"
#include "compute.h"
#include "domain.h"
#include "dump.h"
#include "fix.h"
#include "force.h"
#include "group.h"
#include "input.h"
#include "modify.h"
#include "output.h"
#include "region.h"
#include "universe.h"
#include "variable.h"
#include "update.h"
#include "error.h"
#ifdef _WIN32
#define PSAPI_VERSION=1
#include <windows.h>
#include <stdint.h>
#include <psapi.h>
#else
#include <sys/time.h>
#include <sys/resource.h>
#include <sys/utsname.h>
#endif
#if defined __linux
#include <malloc.h>
#endif
namespace LAMMPS_NS {
// same as in variable.cpp
enum{INDEX,LOOP,WORLD,UNIVERSE,ULOOP,STRING,GETENV,
SCALARFILE,ATOMFILE,FORMAT,EQUAL,ATOM,PYTHON};
}
static const char *varstyles[] = {
"index", "loop", "world", "universe", "uloop", "string", "getenv",
"file", "atomfile", "format", "equal", "atom", "python", "(unknown)"};
static const char *mapstyles[] = { "none", "array", "hash" };
static const char bstyles[] = "pfsm";
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
void Info::command(int narg, char **arg)
{
if (!screen || comm->me) return;
fputs("\nInfo-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info\n",screen);
for (int idx = 0; idx < narg; ++idx) {
fputs("\n",screen);
if (strncmp(arg[idx],"computes",3) == 0) {
int ncompute = modify->ncompute;
Compute **compute = modify->compute;
char **names = group->names;
fprintf(screen,"Compute information:\n");
for (int i=0; i < ncompute; ++i) {
fprintf(screen,"Compute[%3d]: %s, style: %s, group: %s\n",
i, compute[i]->id, compute[i]->style,
names[compute[i]->igroup]);
}
} else if (strncmp(arg[idx],"dumps",3) == 0) {
int ndump = output->ndump;
Dump **dump = output->dump;
int *nevery = output->every_dump;\
char **vnames = output->var_dump;
char **names = group->names;
fprintf(screen,"Dump information:\n");
for (int i=0; i < ndump; ++i) {
fprintf(screen,"Dump[%3d]: %s, file: %s, style: %s, group: %s, ",
i, dump[i]->id, dump[i]->filename,
dump[i]->style, names[dump[i]->igroup]);
if (nevery[i]) {
fprintf(screen,"every: %d\n", nevery[i]);
} else {
fprintf(screen,"every: %s\n", vnames[i]);
}
}
} else if (strncmp(arg[idx],"fixes",3) == 0) {
int nfix = modify->nfix;
Fix **fix = modify->fix;
char **names = group->names;
fprintf(screen,"Fix information:\n");
for (int i=0; i < nfix; ++i) {
fprintf(screen,"Fix[%3d]: %s, style: %s, group: %s\n",
i, fix[i]->id, fix[i]->style, names[fix[i]->igroup]);
}
} else if (strncmp(arg[idx],"groups",3) == 0) {
int ngroup = group->ngroup;
char **names = group->names;
int *dynamic = group->dynamic;
fprintf(screen,"Group information:\n");
for (int i=0; i < ngroup; ++i) {
fprintf(screen,"Group[%2d]: %s (%s)\n",
i, names[i], dynamic[i] ? "dynamic" : "static");
}
} else if (strncmp(arg[idx],"regions",3) == 0) {
int nreg = domain->nregion;
Region **regs = domain->regions;
fprintf(screen,"Region information:\n");
for (int i=0; i < nreg; ++i) {
fprintf(screen,"Region[%3d]: %s, style: %s, side: %s\n",
i, regs[i]->id, regs[i]->style,
regs[i]->interior ? "in" : "out");
}
} else if (strncmp(arg[idx],"configuration",3) == 0) {
fprintf(screen,"LAMMPS version: %s\n", universe->version);
fprintf(screen,"sizeof(smallint): %3d-bit\n",(int)sizeof(smallint)*8);
fprintf(screen,"sizeof(imageint): %3d-bit\n",(int)sizeof(imageint)*8);
fprintf(screen,"sizeof(tagint): %3d-bit\n",(int)sizeof(tagint)*8);
fprintf(screen,"sizeof(bigint): %3d-bit\n",(int)sizeof(bigint)*8);
#if defined(_WIN32)
DWORD fullversion,majorv,minorv,buildv=0;
fullversion = GetVersion();
majorv = (DWORD) (LOBYTE(LOWORD(fullversion)));
minorv = (DWORD) (HIBYTE(LOWORD(fullversion)));
if (fullversion < 0x80000000)
buildv = (DWORD) (HIWORD(fullversion));
SYSTEM_INFO si;
GetSystemInfo(&si);
const char *machine;
switch (si.wProcessorArchitecture) {
case PROCESSOR_ARCHITECTURE_AMD64:
machine = (const char *) "x86_64";
break;
case PROCESSOR_ARCHITECTURE_ARM:
machine = (const char *) "arm";
break;
case PROCESSOR_ARCHITECTURE_IA64:
machine = (const char *) "ia64";
break;
case PROCESSOR_ARCHITECTURE_INTEL:
machine = (const char *) "i386";
break;
default:
machine = (const char *) "(unknown)";
}
fprintf(screen,"\nOS information: Windows %d.%d (%d) on %s\n",
majorv,minorv,buildv,machine);
#else
struct utsname ut;
uname(&ut);
fprintf(screen,"\nOS information: %s %s on %s\n",
ut.sysname, ut.release, ut.machine);
#endif
fprintf(screen,"\nMemory allocation information (MPI rank 0)\n");
#if defined(_WIN32)
HANDLE phandle = GetCurrentProcess();
PROCESS_MEMORY_COUNTERS_EX pmc;
GetProcessMemoryInfo(phandle, (PROCESS_MEMORY_COUNTERS *) &pmc,
sizeof(pmc));
fprintf(screen,"Non-shared memory use: %.3g Mbyte\n",
(double)pmc.PrivateUsage/1048576.0);
fprintf(screen,"Maximum resident set size: %.3g Mbyte\n",
(double)pmc.PeakWorkingSetSize/1048576.0);
#else
#if defined(__linux)
struct mallinfo mi;
mi = mallinfo();
fprintf(screen,"Total dynamically allocated memory: %.3g Mbyte\n",
(double)mi.uordblks/1048576.0);
#endif
struct rusage ru;
if (getrusage(RUSAGE_SELF, &ru) == 0) {
fprintf(screen,"Maximum resident set size: %.3g Mbyte\n",
(double)ru.ru_maxrss/1024.0);
}
#endif
} else if (strncmp(arg[idx],"time",3) == 0) {
double wallclock = MPI_Wtime() - lmp->initclock;
double cpuclock = 0.0;
#if defined(_WIN32)
// from MSD docs.
FILETIME ct,et,kt,ut;
union { FILETIME ft; uint64_t ui; } cpu;
if (GetProcessTimes(GetCurrentProcess(),&ct,&et,&kt,&ut)) {
cpu.ft = ut;
cpuclock = cpu.ui * 0.0000001;
}
#else /* POSIX */
struct rusage ru;
if (getrusage(RUSAGE_SELF, &ru) == 0) {
cpuclock = (double) ru.ru_utime.tv_sec;
cpuclock += (double) ru.ru_utime.tv_usec * 0.000001;
}
#endif /* ! _WIN32 */
int cpuh,cpum,cpus,wallh,wallm,walls;
cpus = fmod(cpuclock,60.0);
cpuclock = (cpuclock - cpus) / 60.0;
cpum = fmod(cpuclock,60.0);
cpuh = (cpuclock - cpum) / 60.0;
walls = fmod(wallclock,60.0);
wallclock = (wallclock - walls) / 60.0;
wallm = fmod(wallclock,60.0);
wallh = (wallclock - wallm) / 60.0;
fprintf(screen,"Total time information (MPI rank 0):\n"
" CPU time: %4d:%02d:%02d\n"
" Wall time: %4d:%02d:%02d\n",
cpuh,cpum,cpus,wallh,wallm,walls);
} else if (strncmp(arg[idx],"variables",3) == 0) {
int nvar = input->variable->nvar;
int *style = input->variable->style;
char **names = input->variable->names;
char ***data = input->variable->data;
fprintf(screen,"Variable information:\n");
for (int i=0; i < nvar; ++i) {
int ndata = 1;
fprintf(screen,"Variable[%3d]: %-10s style = %-10s def =",
i,names[i],varstyles[style[i]]);
if ((style[i] != LOOP) && (style[i] != ULOOP))
ndata = input->variable->num[i];
for (int j=0; j < ndata; ++j)
fprintf(screen," %s",data[i][j]);
fputs("\n",screen);
}
} else if (strncmp(arg[idx],"system",3) == 0) {
fprintf(screen,"System information:\n");
fprintf(screen,"Units = %s\n",update->unit_style);
fprintf(screen,"Atom style = %s\n", atom->atom_style);
fprintf(screen,"Atom map = %s\n", mapstyles[atom->map_style]);
if (atom->molecular > 0) {
const char *msg;
msg = (atom->molecular == 2) ? "template" : "standard";
fprintf(screen,"Molecule type = %s\n",msg);
}
fprintf(screen,"Atoms: " BIGINT_FORMAT ", types: %d, style: %s\n",
atom->natoms, atom->ntypes, force->pair_style);
if (atom->molecular > 0) {
const char *msg;
msg = force->bond_style ? force->bond_style : "none";
fprintf(screen,"Bonds: " BIGINT_FORMAT ", types: %d, style: %s\n",
atom->nbonds, atom->nbondtypes, msg);
msg = force->angle_style ? force->angle_style : "none";
fprintf(screen,"Angles: " BIGINT_FORMAT ", types: %d, style: %s\n",
atom->nangles, atom->nangletypes, msg);
msg = force->dihedral_style ? force->dihedral_style : "none";
fprintf(screen,"Dihedrals: " BIGINT_FORMAT ", types: %d, style: %s\n",
atom->ndihedrals, atom->ndihedraltypes, msg);
msg = force->improper_style ? force->improper_style : "none";
fprintf(screen,"Impropers: " BIGINT_FORMAT ", types: %d, style: %s\n",
atom->nimpropers, atom->nimpropertypes, msg);
const double * const special_lj = force->special_lj;
const double * const special_coul = force->special_coul;
fprintf(screen,"Special bond factors lj: %-10g %-10g %-10g\n"
"Special bond factors coul: %-10g %-10g %-10g\n",
special_lj[1],special_lj[2],special_lj[3],
special_coul[1],special_coul[2],special_coul[3]);
}
fprintf(screen,"Kspace style = %s\n",
force->kspace ? force->kspace_style : "none");
if (domain->box_exist) {
fprintf(screen,"\n%s box: (%g x %g %g)\n",
domain->triclinic ? "Triclinic" : "Orthogonal",
domain->xprd, domain->yprd, domain->zprd);
fprintf(screen,"Boundaries = %c,%c %c,%c %c,%c\n",
bstyles[domain->boundary[0][0]],bstyles[domain->boundary[0][1]],
bstyles[domain->boundary[1][0]],bstyles[domain->boundary[1][1]],
bstyles[domain->boundary[2][0]],
bstyles[domain->boundary[2][1]]);
fprintf(screen,"Xlo, zhi = %g, %g\n",
domain->boxlo[0], domain->boxhi[0]);
fprintf(screen,"Ylo, zhi = %g, %g\n",
domain->boxlo[1], domain->boxhi[1]);
fprintf(screen,"Zlo, zhi = %g, %g\n",
domain->boxlo[2], domain->boxhi[2]);
if (domain->triclinic)
fprintf(screen,"Xy, xz, yz = %g, %g, %g\n",
domain->xy, domain->xz, domain->yz);
} else {
fputs("\nBox has not yet been created\n",screen);
}
} else {
error->one(FLERR,"Unknown info command style");
}
}
fputs("\nInfo-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info\n\n",screen);
}

51
src/info.h Normal file
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@ -0,0 +1,51 @@
/* -*- 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(info,Info)
#else
#ifndef LMP_INFO_H
#define LMP_INFO_H
#include "pointers.h"
namespace LAMMPS_NS {
class Info : protected Pointers {
public:
Info(class LAMMPS *lmp) : Pointers(lmp) {};
void command(int, char **);
};
}
#endif
#endif
/* ERROR/WARNING messages:
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: Unknown info command style
Self-explanatory. The an unknown style was given as argument to the
info command. Compare your input with the documentation
*/

2
src/lammps.cpp
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@ -71,6 +71,8 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
logfile = NULL;
infile = NULL;
initclock = MPI_Wtime();
// parse input switches
int inflag = 0;

2
src/lammps.h
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@ -42,6 +42,8 @@ class LAMMPS {
FILE *screen; // screen output
FILE *logfile; // logfile
double initclock; // wall clock at instantiation
char *suffix,*suffix2; // suffixes to add to input script style names
int suffix_enable; // 1 if suffixes are enabled, 0 if disabled
int cite_enable; // 1 if generating log.cite, 0 if disabled

1
src/variable.h
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@ -20,6 +20,7 @@
namespace LAMMPS_NS {
class Variable : protected Pointers {
friend class Info;
public:
Variable(class LAMMPS *);
~Variable();