git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13623 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
@ -24,6 +24,7 @@ class Dump : protected Pointers {
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public:
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public:
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char *id; // user-defined name of Dump
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char *id; // user-defined name of Dump
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char *style; // style of Dump
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char *style; // style of Dump
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char *filename; // user-specified file
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int igroup,groupbit; // group that Dump is performed on
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int igroup,groupbit; // group that Dump is performed on
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int first_flag; // 0 if no initial dump, 1 if yes initial dump
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int first_flag; // 0 if no initial dump, 1 if yes initial dump
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@ -52,7 +53,6 @@ class Dump : protected Pointers {
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protected:
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protected:
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int me,nprocs; // proc info
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int me,nprocs; // proc info
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char *filename; // user-specified file
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int compressed; // 1 if dump file is written compressed, 0 no
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int compressed; // 1 if dump file is written compressed, 0 no
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int binary; // 1 if dump file is written binary, 0 no
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int binary; // 1 if dump file is written binary, 0 no
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int multifile; // 0 = one big file, 1 = one file per timestep
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int multifile; // 0 = one big file, 1 = one file per timestep
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336
src/info.cpp
Normal file
336
src/info.cpp
Normal file
@ -0,0 +1,336 @@
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/* ----------------------------------------------------------------------
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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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/* ----------------------------------------------------------------------
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Contributing author: Axel Kohlmeyer (Temple U)
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------------------------------------------------------------------------- */
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#include "string.h"
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#include "info.h"
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#include "atom.h"
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#include "comm.h"
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#include "compute.h"
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#include "domain.h"
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#include "dump.h"
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#include "fix.h"
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#include "force.h"
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#include "group.h"
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#include "input.h"
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#include "modify.h"
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#include "output.h"
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#include "region.h"
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#include "universe.h"
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#include "variable.h"
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#include "update.h"
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#include "error.h"
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#ifdef _WIN32
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#define PSAPI_VERSION=1
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#include <windows.h>
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#include <stdint.h>
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#include <psapi.h>
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#else
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#include <sys/time.h>
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#include <sys/resource.h>
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#include <sys/utsname.h>
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#endif
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#if defined __linux
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#include <malloc.h>
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#endif
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namespace LAMMPS_NS {
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// same as in variable.cpp
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enum{INDEX,LOOP,WORLD,UNIVERSE,ULOOP,STRING,GETENV,
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SCALARFILE,ATOMFILE,FORMAT,EQUAL,ATOM,PYTHON};
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}
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static const char *varstyles[] = {
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"index", "loop", "world", "universe", "uloop", "string", "getenv",
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"file", "atomfile", "format", "equal", "atom", "python", "(unknown)"};
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static const char *mapstyles[] = { "none", "array", "hash" };
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static const char bstyles[] = "pfsm";
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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void Info::command(int narg, char **arg)
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{
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if (!screen || comm->me) return;
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fputs("\nInfo-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info\n",screen);
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for (int idx = 0; idx < narg; ++idx) {
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fputs("\n",screen);
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if (strncmp(arg[idx],"computes",3) == 0) {
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int ncompute = modify->ncompute;
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Compute **compute = modify->compute;
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char **names = group->names;
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fprintf(screen,"Compute information:\n");
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for (int i=0; i < ncompute; ++i) {
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fprintf(screen,"Compute[%3d]: %s, style: %s, group: %s\n",
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i, compute[i]->id, compute[i]->style,
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names[compute[i]->igroup]);
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}
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} else if (strncmp(arg[idx],"dumps",3) == 0) {
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int ndump = output->ndump;
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Dump **dump = output->dump;
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int *nevery = output->every_dump;\
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char **vnames = output->var_dump;
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char **names = group->names;
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fprintf(screen,"Dump information:\n");
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for (int i=0; i < ndump; ++i) {
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fprintf(screen,"Dump[%3d]: %s, file: %s, style: %s, group: %s, ",
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i, dump[i]->id, dump[i]->filename,
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dump[i]->style, names[dump[i]->igroup]);
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if (nevery[i]) {
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fprintf(screen,"every: %d\n", nevery[i]);
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} else {
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fprintf(screen,"every: %s\n", vnames[i]);
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}
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}
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} else if (strncmp(arg[idx],"fixes",3) == 0) {
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int nfix = modify->nfix;
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Fix **fix = modify->fix;
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char **names = group->names;
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fprintf(screen,"Fix information:\n");
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for (int i=0; i < nfix; ++i) {
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fprintf(screen,"Fix[%3d]: %s, style: %s, group: %s\n",
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i, fix[i]->id, fix[i]->style, names[fix[i]->igroup]);
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}
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} else if (strncmp(arg[idx],"groups",3) == 0) {
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int ngroup = group->ngroup;
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char **names = group->names;
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int *dynamic = group->dynamic;
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fprintf(screen,"Group information:\n");
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for (int i=0; i < ngroup; ++i) {
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fprintf(screen,"Group[%2d]: %s (%s)\n",
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i, names[i], dynamic[i] ? "dynamic" : "static");
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}
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} else if (strncmp(arg[idx],"regions",3) == 0) {
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int nreg = domain->nregion;
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Region **regs = domain->regions;
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fprintf(screen,"Region information:\n");
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for (int i=0; i < nreg; ++i) {
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fprintf(screen,"Region[%3d]: %s, style: %s, side: %s\n",
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i, regs[i]->id, regs[i]->style,
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regs[i]->interior ? "in" : "out");
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}
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} else if (strncmp(arg[idx],"configuration",3) == 0) {
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fprintf(screen,"LAMMPS version: %s\n", universe->version);
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fprintf(screen,"sizeof(smallint): %3d-bit\n",(int)sizeof(smallint)*8);
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fprintf(screen,"sizeof(imageint): %3d-bit\n",(int)sizeof(imageint)*8);
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fprintf(screen,"sizeof(tagint): %3d-bit\n",(int)sizeof(tagint)*8);
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fprintf(screen,"sizeof(bigint): %3d-bit\n",(int)sizeof(bigint)*8);
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#if defined(_WIN32)
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DWORD fullversion,majorv,minorv,buildv=0;
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fullversion = GetVersion();
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majorv = (DWORD) (LOBYTE(LOWORD(fullversion)));
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minorv = (DWORD) (HIBYTE(LOWORD(fullversion)));
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if (fullversion < 0x80000000)
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buildv = (DWORD) (HIWORD(fullversion));
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SYSTEM_INFO si;
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GetSystemInfo(&si);
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const char *machine;
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switch (si.wProcessorArchitecture) {
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case PROCESSOR_ARCHITECTURE_AMD64:
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machine = (const char *) "x86_64";
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break;
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case PROCESSOR_ARCHITECTURE_ARM:
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machine = (const char *) "arm";
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break;
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case PROCESSOR_ARCHITECTURE_IA64:
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machine = (const char *) "ia64";
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break;
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case PROCESSOR_ARCHITECTURE_INTEL:
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machine = (const char *) "i386";
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break;
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default:
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machine = (const char *) "(unknown)";
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}
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fprintf(screen,"\nOS information: Windows %d.%d (%d) on %s\n",
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majorv,minorv,buildv,machine);
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#else
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struct utsname ut;
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uname(&ut);
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fprintf(screen,"\nOS information: %s %s on %s\n",
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ut.sysname, ut.release, ut.machine);
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#endif
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fprintf(screen,"\nMemory allocation information (MPI rank 0)\n");
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#if defined(_WIN32)
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HANDLE phandle = GetCurrentProcess();
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PROCESS_MEMORY_COUNTERS_EX pmc;
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GetProcessMemoryInfo(phandle, (PROCESS_MEMORY_COUNTERS *) &pmc,
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sizeof(pmc));
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fprintf(screen,"Non-shared memory use: %.3g Mbyte\n",
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(double)pmc.PrivateUsage/1048576.0);
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fprintf(screen,"Maximum resident set size: %.3g Mbyte\n",
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(double)pmc.PeakWorkingSetSize/1048576.0);
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#else
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#if defined(__linux)
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struct mallinfo mi;
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mi = mallinfo();
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fprintf(screen,"Total dynamically allocated memory: %.3g Mbyte\n",
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(double)mi.uordblks/1048576.0);
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#endif
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struct rusage ru;
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if (getrusage(RUSAGE_SELF, &ru) == 0) {
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fprintf(screen,"Maximum resident set size: %.3g Mbyte\n",
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(double)ru.ru_maxrss/1024.0);
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}
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#endif
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} else if (strncmp(arg[idx],"time",3) == 0) {
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double wallclock = MPI_Wtime() - lmp->initclock;
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double cpuclock = 0.0;
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#if defined(_WIN32)
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// from MSD docs.
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FILETIME ct,et,kt,ut;
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union { FILETIME ft; uint64_t ui; } cpu;
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if (GetProcessTimes(GetCurrentProcess(),&ct,&et,&kt,&ut)) {
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cpu.ft = ut;
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cpuclock = cpu.ui * 0.0000001;
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}
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#else /* POSIX */
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struct rusage ru;
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if (getrusage(RUSAGE_SELF, &ru) == 0) {
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cpuclock = (double) ru.ru_utime.tv_sec;
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cpuclock += (double) ru.ru_utime.tv_usec * 0.000001;
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}
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#endif /* ! _WIN32 */
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int cpuh,cpum,cpus,wallh,wallm,walls;
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cpus = fmod(cpuclock,60.0);
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cpuclock = (cpuclock - cpus) / 60.0;
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cpum = fmod(cpuclock,60.0);
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cpuh = (cpuclock - cpum) / 60.0;
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walls = fmod(wallclock,60.0);
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wallclock = (wallclock - walls) / 60.0;
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wallm = fmod(wallclock,60.0);
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wallh = (wallclock - wallm) / 60.0;
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fprintf(screen,"Total time information (MPI rank 0):\n"
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" CPU time: %4d:%02d:%02d\n"
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" Wall time: %4d:%02d:%02d\n",
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cpuh,cpum,cpus,wallh,wallm,walls);
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} else if (strncmp(arg[idx],"variables",3) == 0) {
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int nvar = input->variable->nvar;
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int *style = input->variable->style;
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char **names = input->variable->names;
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char ***data = input->variable->data;
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fprintf(screen,"Variable information:\n");
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for (int i=0; i < nvar; ++i) {
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int ndata = 1;
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fprintf(screen,"Variable[%3d]: %-10s style = %-10s def =",
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|
i,names[i],varstyles[style[i]]);
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|
if ((style[i] != LOOP) && (style[i] != ULOOP))
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ndata = input->variable->num[i];
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for (int j=0; j < ndata; ++j)
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fprintf(screen," %s",data[i][j]);
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|
fputs("\n",screen);
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|
}
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|
} else if (strncmp(arg[idx],"system",3) == 0) {
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fprintf(screen,"System information:\n");
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fprintf(screen,"Units = %s\n",update->unit_style);
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fprintf(screen,"Atom style = %s\n", atom->atom_style);
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|
fprintf(screen,"Atom map = %s\n", mapstyles[atom->map_style]);
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|
if (atom->molecular > 0) {
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|
const char *msg;
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|
msg = (atom->molecular == 2) ? "template" : "standard";
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fprintf(screen,"Molecule type = %s\n",msg);
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|
}
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|
fprintf(screen,"Atoms: " BIGINT_FORMAT ", types: %d, style: %s\n",
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|
atom->natoms, atom->ntypes, force->pair_style);
|
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|
|
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|
if (atom->molecular > 0) {
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|
const char *msg;
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|
msg = force->bond_style ? force->bond_style : "none";
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|
fprintf(screen,"Bonds: " BIGINT_FORMAT ", types: %d, style: %s\n",
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|
atom->nbonds, atom->nbondtypes, msg);
|
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|
|
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|
msg = force->angle_style ? force->angle_style : "none";
|
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|
fprintf(screen,"Angles: " BIGINT_FORMAT ", types: %d, style: %s\n",
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|
atom->nangles, atom->nangletypes, msg);
|
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|
|
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|
msg = force->dihedral_style ? force->dihedral_style : "none";
|
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|
fprintf(screen,"Dihedrals: " BIGINT_FORMAT ", types: %d, style: %s\n",
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|
atom->ndihedrals, atom->ndihedraltypes, msg);
|
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|
|
||||||
|
msg = force->improper_style ? force->improper_style : "none";
|
||||||
|
fprintf(screen,"Impropers: " BIGINT_FORMAT ", types: %d, style: %s\n",
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|
atom->nimpropers, atom->nimpropertypes, msg);
|
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|
|
||||||
|
const double * const special_lj = force->special_lj;
|
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|
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",
|
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|
special_lj[1],special_lj[2],special_lj[3],
|
||||||
|
special_coul[1],special_coul[2],special_coul[3]);
|
||||||
|
}
|
||||||
|
|
||||||
|
fprintf(screen,"Kspace style = %s\n",
|
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|
force->kspace ? force->kspace_style : "none");
|
||||||
|
|
||||||
|
if (domain->box_exist) {
|
||||||
|
fprintf(screen,"\n%s box: (%g x %g %g)\n",
|
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|
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
51
src/info.h
Normal file
@ -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
|
||||||
|
|
||||||
|
*/
|
||||||
@ -71,6 +71,8 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
|
|||||||
logfile = NULL;
|
logfile = NULL;
|
||||||
infile = NULL;
|
infile = NULL;
|
||||||
|
|
||||||
|
initclock = MPI_Wtime();
|
||||||
|
|
||||||
// parse input switches
|
// parse input switches
|
||||||
|
|
||||||
int inflag = 0;
|
int inflag = 0;
|
||||||
|
|||||||
@ -42,6 +42,8 @@ class LAMMPS {
|
|||||||
FILE *screen; // screen output
|
FILE *screen; // screen output
|
||||||
FILE *logfile; // logfile
|
FILE *logfile; // logfile
|
||||||
|
|
||||||
|
double initclock; // wall clock at instantiation
|
||||||
|
|
||||||
char *suffix,*suffix2; // suffixes to add to input script style names
|
char *suffix,*suffix2; // suffixes to add to input script style names
|
||||||
int suffix_enable; // 1 if suffixes are enabled, 0 if disabled
|
int suffix_enable; // 1 if suffixes are enabled, 0 if disabled
|
||||||
int cite_enable; // 1 if generating log.cite, 0 if disabled
|
int cite_enable; // 1 if generating log.cite, 0 if disabled
|
||||||
|
|||||||
@ -20,6 +20,7 @@
|
|||||||
namespace LAMMPS_NS {
|
namespace LAMMPS_NS {
|
||||||
|
|
||||||
class Variable : protected Pointers {
|
class Variable : protected Pointers {
|
||||||
|
friend class Info;
|
||||||
public:
|
public:
|
||||||
Variable(class LAMMPS *);
|
Variable(class LAMMPS *);
|
||||||
~Variable();
|
~Variable();
|
||||||
|
|||||||
Reference in New Issue
Block a user