forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13640 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
f2492710d8
commit
dd474fbc8a
575
src/info.cpp
575
src/info.cpp
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@ -34,6 +34,8 @@
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#include "update.h"
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#include "update.h"
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#include "error.h"
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#include "error.h"
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#include <time.h>
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#ifdef _WIN32
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#ifdef _WIN32
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#define PSAPI_VERSION=1
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#define PSAPI_VERSION=1
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#include <windows.h>
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#include <windows.h>
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@ -51,8 +53,19 @@
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namespace LAMMPS_NS {
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namespace LAMMPS_NS {
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// same as in variable.cpp
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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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enum {INDEX,LOOP,WORLD,UNIVERSE,ULOOP,STRING,GETENV,
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SCALARFILE,ATOMFILE,FORMAT,EQUAL,ATOM,PYTHON};
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SCALARFILE,ATOMFILE,FORMAT,EQUAL,ATOM,PYTHON};
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enum {COMPUTES=1<<0,
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DUMPS=1<<1,
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FIXES=1<<2,
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GROUPS=1<<3,
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REGIONS=1<<4,
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CONFIG=1<<5,
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TIME=1<<6,
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VARIABLES=1<<7,
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SYSTEM=1<<8,
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ALL=~0};
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}
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}
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static const char *varstyles[] = {
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static const char *varstyles[] = {
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@ -69,268 +82,326 @@ using namespace LAMMPS_NS;
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void Info::command(int narg, char **arg)
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void Info::command(int narg, char **arg)
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{
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{
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if (!screen || comm->me) return;
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FILE *out=screen;
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int flags=0;
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fputs("\nInfo-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info\n",screen);
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if (comm->me != 0) return;
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for (int idx = 0; idx < narg; ++idx) {
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// parse arguments
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fputs("\n",screen);
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int idx = 0;
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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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while (idx < narg) {
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if (strncmp(arg[idx],"all",3) == 0) {
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flags |= ALL;
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++idx;
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} else if ((idx+1 < narg) && (strncmp(arg[idx],"out",3) == 0)
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&& (strncmp(arg[idx+1],"screen",3) == 0)) {
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out = screen;
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idx += 2;
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} else if ((idx+1 < narg) && (strncmp(arg[idx],"out",3) == 0)
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&& (strncmp(arg[idx+1],"log",3) == 0)) {
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out = logfile;
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idx += 2;
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} else if ((idx+2 < narg) && (strncmp(arg[idx],"out",3) == 0)
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&& (strncmp(arg[idx+1],"append",3) == 0)) {
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out = fopen(arg[idx+2],"a");
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idx += 3;
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} else if ((idx+2 < narg) && (strncmp(arg[idx],"out",3) == 0)
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&& (strncmp(arg[idx+1],"overwrite",3) == 0)) {
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out = fopen(arg[idx+2],"w");
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idx += 3;
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} else if (strncmp(arg[idx],"computes",3) == 0) {
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flags |= COMPUTES;
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++idx;
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} else if (strncmp(arg[idx],"dumps",3) == 0) {
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} else if (strncmp(arg[idx],"dumps",3) == 0) {
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int ndump = output->ndump;
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flags |= DUMPS;
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Dump **dump = output->dump;
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++idx;
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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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} else if (strncmp(arg[idx],"fixes",3) == 0) {
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int nfix = modify->nfix;
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flags |= FIXES;
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Fix **fix = modify->fix;
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++idx;
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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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} else if (strncmp(arg[idx],"groups",3) == 0) {
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int ngroup = group->ngroup;
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flags |= GROUPS;
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char **names = group->names;
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++idx;
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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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} else if (strncmp(arg[idx],"regions",3) == 0) {
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int nreg = domain->nregion;
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flags |= REGIONS;
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Region **regs = domain->regions;
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++idx;
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fprintf(screen,"Region information:\n");
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} else if (strncmp(arg[idx],"config",3) == 0) {
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for (int i=0; i < nreg; ++i) {
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flags |= CONFIG;
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fprintf(screen,"Region[%3d]: %s, style: %s, side: %s\n",
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++idx;
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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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} else if (strncmp(arg[idx],"time",3) == 0) {
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flags |= TIME;
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double wallclock = MPI_Wtime() - lmp->initclock;
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++idx;
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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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} else if (strncmp(arg[idx],"variables",3) == 0) {
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int nvar = input->variable->nvar;
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flags |= VARIABLES;
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int *style = input->variable->style;
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++idx;
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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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} else if (strncmp(arg[idx],"system",3) == 0) {
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fprintf(screen,"System information:\n");
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flags |= SYSTEM;
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fprintf(screen,"Units = %s\n",update->unit_style);
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++idx;
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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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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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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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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";
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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;
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fprintf(screen,"Special bond factors lj: %-10g %-10g %-10g\n"
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"Special bond factors coul: %-10g %-10g %-10g\n",
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special_lj[1],special_lj[2],special_lj[3],
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special_coul[1],special_coul[2],special_coul[3]);
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}
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fprintf(screen,"Kspace style = %s\n",
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force->kspace ? force->kspace_style : "none");
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if (domain->box_exist) {
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fprintf(screen,"\n%s box: (%g x %g %g)\n",
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domain->triclinic ? "Triclinic" : "Orthogonal",
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domain->xprd, domain->yprd, domain->zprd);
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fprintf(screen,"Boundaries = %c,%c %c,%c %c,%c\n",
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bstyles[domain->boundary[0][0]],bstyles[domain->boundary[0][1]],
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bstyles[domain->boundary[1][0]],bstyles[domain->boundary[1][1]],
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bstyles[domain->boundary[2][0]],
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bstyles[domain->boundary[2][1]]);
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fprintf(screen,"Xlo, zhi = %g, %g\n",
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domain->boxlo[0], domain->boxhi[0]);
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fprintf(screen,"Ylo, zhi = %g, %g\n",
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domain->boxlo[1], domain->boxhi[1]);
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fprintf(screen,"Zlo, zhi = %g, %g\n",
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domain->boxlo[2], domain->boxhi[2]);
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if (domain->triclinic)
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fprintf(screen,"Xy, xz, yz = %g, %g, %g\n",
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domain->xy, domain->xz, domain->yz);
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} else {
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fputs("\nBox has not yet been created\n",screen);
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}
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} else {
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} else {
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error->one(FLERR,"Unknown info command style");
|
error->warning(FLERR,"Ignoring unknown or incorrect info command flag");
|
||||||
|
++idx;
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
|
|
||||||
fputs("\nInfo-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info\n\n",screen);
|
if (out == NULL) return;
|
||||||
|
|
||||||
|
fputs("\nInfo-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info\n",out);
|
||||||
|
time_t now = time(NULL);
|
||||||
|
fprintf(out,"Printed on %s\n",ctime(&now));
|
||||||
|
|
||||||
|
if (flags & CONFIG) {
|
||||||
|
|
||||||
|
fprintf(out,"\nLAMMPS version: %s\n", universe->version);
|
||||||
|
fprintf(out,"sizeof(smallint): %3d-bit\n",(int)sizeof(smallint)*8);
|
||||||
|
fprintf(out,"sizeof(imageint): %3d-bit\n",(int)sizeof(imageint)*8);
|
||||||
|
fprintf(out,"sizeof(tagint): %3d-bit\n",(int)sizeof(tagint)*8);
|
||||||
|
fprintf(out,"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(out,"\nOS information: Windows %d.%d (%d) on %s\n",
|
||||||
|
majorv,minorv,buildv,machine);
|
||||||
|
#else
|
||||||
|
struct utsname ut;
|
||||||
|
uname(&ut);
|
||||||
|
fprintf(out,"\nOS information: %s %s on %s\n",
|
||||||
|
ut.sysname, ut.release, ut.machine);
|
||||||
|
#endif
|
||||||
|
|
||||||
|
fprintf(out,"\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(out,"Non-shared memory use: %.3g Mbyte\n",
|
||||||
|
(double)pmc.PrivateUsage/1048576.0);
|
||||||
|
fprintf(out,"Maximum working set size: %.3g Mbyte\n",
|
||||||
|
(double)pmc.PeakWorkingSetSize/1048576.0);
|
||||||
|
#else
|
||||||
|
#if defined(__linux)
|
||||||
|
struct mallinfo mi;
|
||||||
|
mi = mallinfo();
|
||||||
|
fprintf(out,"Total dynamically allocated memory: %.3g Mbyte\n",
|
||||||
|
(double)mi.uordblks/1048576.0);
|
||||||
|
#endif
|
||||||
|
struct rusage ru;
|
||||||
|
if (getrusage(RUSAGE_SELF, &ru) == 0) {
|
||||||
|
fprintf(out,"Maximum resident set size: %.3g Mbyte\n",
|
||||||
|
(double)ru.ru_maxrss/1024.0);
|
||||||
|
}
|
||||||
|
#endif
|
||||||
|
}
|
||||||
|
|
||||||
|
if (flags & SYSTEM) {
|
||||||
|
fprintf(out,"\nSystem information:\n");
|
||||||
|
fprintf(out,"Units = %s\n",update->unit_style);
|
||||||
|
fprintf(out,"Atom style = %s\n", atom->atom_style);
|
||||||
|
fprintf(out,"Atom map = %s\n", mapstyles[atom->map_style]);
|
||||||
|
if (atom->molecular > 0) {
|
||||||
|
const char *msg;
|
||||||
|
msg = (atom->molecular == 2) ? "template" : "standard";
|
||||||
|
fprintf(out,"Molecule type = %s\n",msg);
|
||||||
|
}
|
||||||
|
fprintf(out,"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(out,"Bonds: " BIGINT_FORMAT ", types: %d, style: %s\n",
|
||||||
|
atom->nbonds, atom->nbondtypes, msg);
|
||||||
|
|
||||||
|
msg = force->angle_style ? force->angle_style : "none";
|
||||||
|
fprintf(out,"Angles: " BIGINT_FORMAT ", types: %d, style: %s\n",
|
||||||
|
atom->nangles, atom->nangletypes, msg);
|
||||||
|
|
||||||
|
msg = force->dihedral_style ? force->dihedral_style : "none";
|
||||||
|
fprintf(out,"Dihedrals: " BIGINT_FORMAT ", types: %d, style: %s\n",
|
||||||
|
atom->ndihedrals, atom->ndihedraltypes, msg);
|
||||||
|
|
||||||
|
msg = force->improper_style ? force->improper_style : "none";
|
||||||
|
fprintf(out,"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(out,"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(out,"Kspace style = %s\n",
|
||||||
|
force->kspace ? force->kspace_style : "none");
|
||||||
|
|
||||||
|
if (domain->box_exist) {
|
||||||
|
fprintf(out,"\n%s box: (%g x %g %g)\n",
|
||||||
|
domain->triclinic ? "Triclinic" : "Orthogonal",
|
||||||
|
domain->xprd, domain->yprd, domain->zprd);
|
||||||
|
fprintf(out,"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(out,"Xlo, zhi = %g, %g\n", domain->boxlo[0], domain->boxhi[0]);
|
||||||
|
fprintf(out,"Ylo, zhi = %g, %g\n", domain->boxlo[1], domain->boxhi[1]);
|
||||||
|
fprintf(out,"Zlo, zhi = %g, %g\n", domain->boxlo[2], domain->boxhi[2]);
|
||||||
|
if (domain->triclinic)
|
||||||
|
fprintf(out,"Xy, xz, yz = %g, %g, %g\n",
|
||||||
|
domain->xy, domain->xz, domain->yz);
|
||||||
|
} else {
|
||||||
|
fputs("\nBox has not yet been created\n",out);
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
if (flags & GROUPS) {
|
||||||
|
int ngroup = group->ngroup;
|
||||||
|
char **names = group->names;
|
||||||
|
int *dynamic = group->dynamic;
|
||||||
|
fprintf(out,"\nGroup information:\n");
|
||||||
|
for (int i=0; i < ngroup; ++i) {
|
||||||
|
fprintf(out,"Group[%2d]: %s (%s)\n",
|
||||||
|
i, names[i], dynamic[i] ? "dynamic" : "static");
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
if (flags & REGIONS) {
|
||||||
|
int nreg = domain->nregion;
|
||||||
|
Region **regs = domain->regions;
|
||||||
|
fprintf(out,"\nRegion information:\n");
|
||||||
|
for (int i=0; i < nreg; ++i) {
|
||||||
|
fprintf(out,"Region[%3d]: %s, style: %s, side: %s\n",
|
||||||
|
i, regs[i]->id, regs[i]->style,
|
||||||
|
regs[i]->interior ? "in" : "out");
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
if (flags & COMPUTES) {
|
||||||
|
int ncompute = modify->ncompute;
|
||||||
|
Compute **compute = modify->compute;
|
||||||
|
char **names = group->names;
|
||||||
|
fprintf(out,"\nCompute information:\n");
|
||||||
|
for (int i=0; i < ncompute; ++i) {
|
||||||
|
fprintf(out,"Compute[%3d]: %s, style: %s, group: %s\n",
|
||||||
|
i, compute[i]->id, compute[i]->style,
|
||||||
|
names[compute[i]->igroup]);
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
if (flags & DUMPS) {
|
||||||
|
int ndump = output->ndump;
|
||||||
|
Dump **dump = output->dump;
|
||||||
|
int *nevery = output->every_dump; \
|
||||||
|
char **vnames = output->var_dump;
|
||||||
|
char **names = group->names;
|
||||||
|
fprintf(out,"\nDump information:\n");
|
||||||
|
for (int i=0; i < ndump; ++i) {
|
||||||
|
fprintf(out,"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(out,"every: %d\n", nevery[i]);
|
||||||
|
} else {
|
||||||
|
fprintf(out,"every: %s\n", vnames[i]);
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
if (flags & FIXES) {
|
||||||
|
int nfix = modify->nfix;
|
||||||
|
Fix **fix = modify->fix;
|
||||||
|
char **names = group->names;
|
||||||
|
fprintf(out,"\nFix information:\n");
|
||||||
|
for (int i=0; i < nfix; ++i) {
|
||||||
|
fprintf(out,"Fix[%3d]: %s, style: %s, group: %s\n",
|
||||||
|
i, fix[i]->id, fix[i]->style, names[fix[i]->igroup]);
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
if (flags & VARIABLES) {
|
||||||
|
int nvar = input->variable->nvar;
|
||||||
|
int *style = input->variable->style;
|
||||||
|
char **names = input->variable->names;
|
||||||
|
char ***data = input->variable->data;
|
||||||
|
fprintf(out,"\nVariable information:\n");
|
||||||
|
for (int i=0; i < nvar; ++i) {
|
||||||
|
int ndata = 1;
|
||||||
|
fprintf(out,"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(out," %s",data[i][j]);
|
||||||
|
fputs("\n",out);
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
if (flags & TIME) {
|
||||||
|
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(out,"\nTotal time information (MPI rank 0):\n"
|
||||||
|
" CPU time: %4d:%02d:%02d\n"
|
||||||
|
" Wall time: %4d:%02d:%02d\n",
|
||||||
|
cpuh,cpum,cpus,wallh,wallm,walls);
|
||||||
|
}
|
||||||
|
|
||||||
|
fputs("\nInfo-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info\n\n",out);
|
||||||
|
|
||||||
|
// close output file pointer if opened locally thus forcing a hard sync.
|
||||||
|
if ((out != screen) && (out != logfile))
|
||||||
|
fclose(out);
|
||||||
}
|
}
|
||||||
|
|
|
||||||
|
|
@ -43,9 +43,9 @@ Self-explanatory. Check the input script syntax and compare to the
|
||||||
documentation for the command. You can use -echo screen as a
|
documentation for the command. You can use -echo screen as a
|
||||||
command-line option when running LAMMPS to see the offending line.
|
command-line option when running LAMMPS to see the offending line.
|
||||||
|
|
||||||
E: Unknown info command style
|
W: Ignoring unknown or incorrect info command flag
|
||||||
|
|
||||||
Self-explanatory. The an unknown style was given as argument to the
|
Self-explanatory. The an unknown argument was given to the info command.
|
||||||
info command. Compare your input with the documentation
|
Compare your input with the documentation.
|
||||||
|
|
||||||
*/
|
*/
|
||||||
|
|
|
||||||
Loading…
Reference in New Issue