diff --git a/src/info.cpp b/src/info.cpp index 6a7f70b39..9fcc24fde 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -1,1107 +1,1106 @@ /* ---------------------------------------------------------------------- - fputs 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 authors: Axel Kohlmeyer (Temple U), Richard Berger (Temple U) ------------------------------------------------------------------------- */ #include #include "info.h" #include "accelerator_kokkos.h" #include "atom.h" #include "comm.h" #include "compute.h" #include "domain.h" #include "dump.h" #include "fix.h" #include "force.h" #include "pair.h" #include "pair_hybrid.h" #include "group.h" #include "input.h" #include "modify.h" #include "neighbor.h" #include "output.h" #include "region.h" #include "universe.h" #include "variable.h" #include "update.h" #include "error.h" #include #include #include #include #ifdef _WIN32 #define PSAPI_VERSION=1 #include #include #include #else #include #include #include #endif #if defined __linux #include #endif namespace LAMMPS_NS { // same as in variable.cpp enum {INDEX,LOOP,WORLD,UNIVERSE,ULOOP,STRING,GETENV, SCALARFILE,ATOMFILE,FORMAT,EQUAL,ATOM,PYTHON}; enum {COMPUTES=1<<0, DUMPS=1<<1, FIXES=1<<2, GROUPS=1<<3, REGIONS=1<<4, CONFIG=1<<5, TIME=1<<6, MEMORY=1<<7, VARIABLES=1<<8, SYSTEM=1<<9, COMM=1<<10, ATOM_STYLES=1<<11, INTEGRATE_STYLES=1<<12, MINIMIZE_STYLES=1<<13, PAIR_STYLES=1<<14, BOND_STYLES=1<<15, ANGLE_STYLES=1<<16, DIHEDRAL_STYLES=1<<17, IMPROPER_STYLES=1<<18, KSPACE_STYLES=1<<19, FIX_STYLES=1<<20, COMPUTE_STYLES=1<<21, REGION_STYLES=1<<22, DUMP_STYLES=1<<23, COMMAND_STYLES=1<<24, ALL=~0}; static const int STYLES = ATOM_STYLES | INTEGRATE_STYLES | MINIMIZE_STYLES | PAIR_STYLES | BOND_STYLES | ANGLE_STYLES | DIHEDRAL_STYLES | IMPROPER_STYLES | KSPACE_STYLES | FIX_STYLES | COMPUTE_STYLES | REGION_STYLES | DUMP_STYLES | COMMAND_STYLES; } 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 *commstyles[] = { "brick", "tiled" }; static const char *commlayout[] = { "uniform", "nonuniform", "irregular" }; static const char bstyles[] = "pfsm"; using namespace LAMMPS_NS; using namespace std; static void print_columns(FILE* fp, vector & styles); /* ---------------------------------------------------------------------- */ void Info::command(int narg, char **arg) { FILE *out=screen; int flags=0; if (comm->me != 0) return; // parse arguments int idx = 0; while (idx < narg) { if (strncmp(arg[idx],"all",3) == 0) { flags |= ALL; ++idx; } else if ((idx+1 < narg) && (strncmp(arg[idx],"out",3) == 0) && (strncmp(arg[idx+1],"screen",3) == 0)) { if ((out != screen) && (out != logfile)) fclose(out); out = screen; idx += 2; } else if ((idx+1 < narg) && (strncmp(arg[idx],"out",3) == 0) && (strncmp(arg[idx+1],"log",3) == 0)) { if ((out != screen) && (out != logfile)) fclose(out); out = logfile; idx += 2; } else if ((idx+2 < narg) && (strncmp(arg[idx],"out",3) == 0) && (strncmp(arg[idx+1],"append",3) == 0)) { if ((out != screen) && (out != logfile)) fclose(out); out = fopen(arg[idx+2],"a"); idx += 3; } else if ((idx+2 < narg) && (strncmp(arg[idx],"out",3) == 0) && (strncmp(arg[idx+1],"overwrite",3) == 0)) { if ((out != screen) && (out != logfile)) fclose(out); out = fopen(arg[idx+2],"w"); idx += 3; } else if (strncmp(arg[idx],"communication",5) == 0) { flags |= COMM; ++idx; } else if (strncmp(arg[idx],"computes",5) == 0) { flags |= COMPUTES; ++idx; } else if (strncmp(arg[idx],"dumps",5) == 0) { flags |= DUMPS; ++idx; } else if (strncmp(arg[idx],"fixes",5) == 0) { flags |= FIXES; ++idx; } else if (strncmp(arg[idx],"groups",3) == 0) { flags |= GROUPS; ++idx; } else if (strncmp(arg[idx],"regions",3) == 0) { flags |= REGIONS; ++idx; } else if (strncmp(arg[idx],"config",3) == 0) { flags |= CONFIG; ++idx; } else if (strncmp(arg[idx],"time",3) == 0) { flags |= TIME; ++idx; } else if (strncmp(arg[idx],"memory",3) == 0) { flags |= MEMORY; ++idx; } else if (strncmp(arg[idx],"variables",3) == 0) { flags |= VARIABLES; ++idx; } else if (strncmp(arg[idx],"system",3) == 0) { flags |= SYSTEM; ++idx; } else if (strncmp(arg[idx],"styles",3) == 0) { if (idx+1 < narg) { ++idx; if (strncmp(arg[idx],"all",3) == 0) { flags |= STYLES; ++idx; } else if (strncmp(arg[idx],"atom",3) == 0) { flags |= ATOM_STYLES; ++idx; } else if (strncmp(arg[idx],"integrate",3) == 0) { flags |= INTEGRATE_STYLES; ++idx; } else if (strncmp(arg[idx],"minimize",3) == 0) { flags |= MINIMIZE_STYLES; ++idx; } else if (strncmp(arg[idx],"pair",3) == 0) { flags |= PAIR_STYLES; ++idx; } else if (strncmp(arg[idx],"bond",3) == 0) { flags |= BOND_STYLES; ++idx; } else if (strncmp(arg[idx],"angle",3) == 0) { flags |= ANGLE_STYLES; ++idx; } else if (strncmp(arg[idx],"dihedral",3) == 0) { flags |= DIHEDRAL_STYLES; ++idx; } else if (strncmp(arg[idx],"improper",3) == 0) { flags |= IMPROPER_STYLES; ++idx; } else if (strncmp(arg[idx],"kspace",3) == 0) { flags |= KSPACE_STYLES; ++idx; } else if (strncmp(arg[idx],"fix",3) == 0) { flags |= FIX_STYLES; ++idx; } else if (strncmp(arg[idx],"compute",4) == 0) { flags |= COMPUTE_STYLES; ++idx; } else if (strncmp(arg[idx],"region",3) == 0) { flags |= REGION_STYLES; ++idx; } else if (strncmp(arg[idx],"dump",3) == 0) { flags |= DUMP_STYLES; ++idx; } else if (strncmp(arg[idx],"command",4) == 0) { flags |= COMMAND_STYLES; ++idx; } else { flags |= STYLES; } } else { flags |= STYLES; ++idx; } } else { error->warning(FLERR,"Ignoring unknown or incorrect info command flag"); ++idx; } } 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 / %s\n", universe->version, universe->num_ver); 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 } if (flags & MEMORY) { fprintf(out,"\nMemory allocation information (MPI rank 0):\n\n"); bigint bytes = 0; bytes += atom->memory_usage(); bytes += neighbor->memory_usage(); bytes += comm->memory_usage(); bytes += update->memory_usage(); bytes += force->memory_usage(); bytes += modify->memory_usage(); for (int i = 0; i < output->ndump; i++) bytes += output->dump[i]->memory_usage(); double mbytes = bytes/1024.0/1024.0; fprintf(out,"Total dynamically allocated memory: %.4g Mbyte\n",mbytes); #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: %.4g Mbyte\n", (double)pmc.PrivateUsage/1048576.0); fprintf(out,"Maximum working set size: %.4g Mbyte\n", (double)pmc.PeakWorkingSetSize/1048576.0); #else #if defined(__linux) struct mallinfo mi; mi = mallinfo(); fprintf(out,"Current reserved memory pool size: %.4g Mbyte\n", (double)mi.uordblks/1048576.0+(double)mi.hblkhd/1048576.0); #endif struct rusage ru; if (getrusage(RUSAGE_SELF, &ru) == 0) { fprintf(out,"Maximum resident set size: %.4g Mbyte\n", (double)ru.ru_maxrss/1024.0); } #endif } if (flags & COMM) { int major,minor; MPI_Get_version(&major,&minor); fprintf(out,"\nCommunication information:\n"); fprintf(out,"MPI library level: MPI v%d.%d\n",major,minor); fprintf(out,"Comm style = %s, Comm layout = %s\n", commstyles[comm->style], commlayout[comm->layout]); fprintf(out,"Communicate velocities for ghost atoms = %s\n", comm->ghost_velocity ? "yes" : "no"); if (comm->mode == 0) { fprintf(out,"Communication mode = single\n"); fprintf(out,"Communication cutoff = %g\n", MAX(comm->cutghostuser,neighbor->cutneighmax)); } if (comm->mode == 1) { fprintf(out,"Communication mode = multi\n"); double cut; for (int i=1; i <= atom->ntypes && neighbor->cuttype; ++i) { cut = neighbor->cuttype[i]; if (comm->cutusermulti) cut = MAX(cut,comm->cutusermulti[i]); fprintf(out,"Communication cutoff for type %d = %g\n", i, cut); } } fprintf(out,"Nprocs = %d, Nthreads = %d\n", comm->nprocs, comm->nthreads); if (domain->box_exist) fprintf(out,"Processor grid = %d x %d x %d\n",comm->procgrid[0], comm->procgrid[1], comm->procgrid[2]); } 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 (force->pair && strstr(force->pair_style,"hybrid")) { PairHybrid *hybrid = (PairHybrid *)force->pair; fprintf(out,"Hybrid sub-styles:"); for (int i=0; i < hybrid->nstyles; ++i) fprintf(out," %s", hybrid->keywords[i]); fputc('\n',out); } 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,"\nDimensions = %d\n",domain->dimension); fprintf(out,"%s box = %g x %g x %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, xhi = %g, %g\n", domain->boxlo[0], domain->boxhi[0]); fprintf(out,"ylo, yhi = %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) { if (names[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); } if (flags & STYLES) { available_styles(out, flags); } 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); } void Info::available_styles(FILE * out, int flags) { fprintf(out,"\nStyles information:\n"); if(flags & ATOM_STYLES) atom_styles(out); if(flags & INTEGRATE_STYLES) integrate_styles(out); if(flags & MINIMIZE_STYLES) minimize_styles(out); if(flags & PAIR_STYLES) pair_styles(out); if(flags & BOND_STYLES) bond_styles(out); if(flags & ANGLE_STYLES) angle_styles(out); if(flags & DIHEDRAL_STYLES) dihedral_styles(out); if(flags & IMPROPER_STYLES) improper_styles(out); if(flags & KSPACE_STYLES) kspace_styles(out); if(flags & FIX_STYLES) fix_styles(out); if(flags & COMPUTE_STYLES) compute_styles(out); if(flags & REGION_STYLES) region_styles(out); if(flags & DUMP_STYLES) dump_styles(out); if(flags & COMMAND_STYLES) command_styles(out); } void Info::atom_styles(FILE * out) { fprintf(out, "\nAtom styles:\n"); vector styles; for(Atom::AtomVecCreatorMap::iterator it = atom->avec_map->begin(); it != atom->avec_map->end(); ++it) { styles.push_back(it->first); } print_columns(out, styles); fprintf(out, "\n\n\n"); } void Info::integrate_styles(FILE * out) { fprintf(out, "\nIntegrate styles:\n"); vector styles; for(Update::IntegrateCreatorMap::iterator it = update->integrate_map->begin(); it != update->integrate_map->end(); ++it) { styles.push_back(it->first); } print_columns(out, styles); fprintf(out, "\n\n\n"); } void Info::minimize_styles(FILE * out) { fprintf(out, "\nMinimize styles:\n"); vector styles; for(Update::MinimizeCreatorMap::iterator it = update->minimize_map->begin(); it != update->minimize_map->end(); ++it) { styles.push_back(it->first); } print_columns(out, styles); fprintf(out, "\n\n\n"); } void Info::pair_styles(FILE * out) { fprintf(out, "\nPair styles:\n"); vector styles; for(Force::PairCreatorMap::iterator it = force->pair_map->begin(); it != force->pair_map->end(); ++it) { styles.push_back(it->first); } print_columns(out, styles); fprintf(out, "\n\n\n"); } void Info::bond_styles(FILE * out) { fprintf(out, "\nBond styles:\n"); vector styles; for(Force::BondCreatorMap::iterator it = force->bond_map->begin(); it != force->bond_map->end(); ++it) { styles.push_back(it->first); } print_columns(out, styles); fprintf(out, "\n\n\n"); } void Info::angle_styles(FILE * out) { fprintf(out, "\nAngle styles:\n"); vector styles; for(Force::AngleCreatorMap::iterator it = force->angle_map->begin(); it != force->angle_map->end(); ++it) { styles.push_back(it->first); } print_columns(out, styles); fprintf(out, "\n\n\n"); } void Info::dihedral_styles(FILE * out) { fprintf(out, "\nDihedral styles:\n"); vector styles; for(Force::DihedralCreatorMap::iterator it = force->dihedral_map->begin(); it != force->dihedral_map->end(); ++it) { styles.push_back(it->first); } print_columns(out, styles); fprintf(out, "\n\n\n"); } void Info::improper_styles(FILE * out) { fprintf(out, "\nImproper styles:\n"); vector styles; for(Force::ImproperCreatorMap::iterator it = force->improper_map->begin(); it != force->improper_map->end(); ++it) { styles.push_back(it->first); } print_columns(out, styles); fprintf(out, "\n\n\n"); } void Info::kspace_styles(FILE * out) { fprintf(out, "\nKSpace styles:\n"); vector styles; for(Force::KSpaceCreatorMap::iterator it = force->kspace_map->begin(); it != force->kspace_map->end(); ++it) { styles.push_back(it->first); } print_columns(out, styles); fprintf(out, "\n\n\n"); } void Info::fix_styles(FILE * out) { fprintf(out, "\nFix styles:\n"); vector styles; for(Modify::FixCreatorMap::iterator it = modify->fix_map->begin(); it != modify->fix_map->end(); ++it) { styles.push_back(it->first); } print_columns(out, styles); fprintf(out, "\n\n\n"); } void Info::compute_styles(FILE * out) { fprintf(out, "\nCompute styles:\n"); vector styles; for(Modify::ComputeCreatorMap::iterator it = modify->compute_map->begin(); it != modify->compute_map->end(); ++it) { styles.push_back(it->first); } print_columns(out, styles); fprintf(out, "\n\n\n"); } void Info::region_styles(FILE * out) { fprintf(out, "\nRegion styles:\n"); vector styles; for(Domain::RegionCreatorMap::iterator it = domain->region_map->begin(); it != domain->region_map->end(); ++it) { styles.push_back(it->first); } print_columns(out, styles); fprintf(out, "\n\n\n"); } void Info::dump_styles(FILE * out) { fprintf(out, "\nDump styles:\n"); vector styles; for(Output::DumpCreatorMap::iterator it = output->dump_map->begin(); it != output->dump_map->end(); ++it) { styles.push_back(it->first); } print_columns(out, styles); fprintf(out, "\n\n\n"); } void Info::command_styles(FILE * out) { fprintf(out, "\nCommand styles (add-on input script commands):\n"); vector styles; for(Input::CommandCreatorMap::iterator it = input->command_map->begin(); it != input->command_map->end(); ++it) { styles.push_back(it->first); } print_columns(out, styles); fprintf(out, "\n\n\n"); } /* ---------------------------------------------------------------------- */ // the is_active() function returns true if the selected style or name // in the selected category is currently in use. bool Info::is_active(const char *category, const char *name) { if ((category == NULL) || (name == NULL)) return false; const char *style = "none"; const int len = strlen(name); if (strcmp(category,"package") == 0) { if (strcmp(name,"gpu") == 0) { return (modify->find_fix("package_gpu") >= 0) ? true : false; } else if (strcmp(name,"intel") == 0) { return (modify->find_fix("package_intel") >= 0) ? true : false; } else if (strcmp(name,"kokkos") == 0) { return (lmp->kokkos && lmp->kokkos->kokkos_exists) ? true : false; } else if (strcmp(name,"omp") == 0) { return (modify->find_fix("package_omp") >= 0) ? true : false; } else error->all(FLERR,"Unknown name for info package category"); } else if (strcmp(category,"newton") == 0) { if (strcmp(name,"pair") == 0) return (force->newton_pair != 0); else if (strcmp(name,"bond") == 0) return (force->newton_bond != 0); else if (strcmp(name,"any") == 0) return (force->newton != 0); else error->all(FLERR,"Unknown name for info newton category"); } else if (strcmp(category,"pair") == 0) { if (force->pair == NULL) return false; if (strcmp(name,"single") == 0) return (force->pair->single_enable != 0); else if (strcmp(name,"respa") == 0) return (force->pair->respa_enable != 0); else if (strcmp(name,"manybody") == 0) return (force->pair->manybody_flag != 0); else if (strcmp(name,"tail") == 0) return (force->pair->tail_flag != 0); else if (strcmp(name,"shift") == 0) return (force->pair->offset_flag != 0); else error->all(FLERR,"Unknown name for info pair category"); } else if (strcmp(category,"comm_style") == 0) { style = commstyles[comm->style]; } else if (strcmp(category,"min_style") == 0) { style = update->minimize_style; } else if (strcmp(category,"run_style") == 0) { style = update->integrate_style; } else if (strcmp(category,"atom_style") == 0) { style = atom->atom_style; } else if (strcmp(category,"pair_style") == 0) { style = force->pair_style; } else if (strcmp(category,"bond_style") == 0) { style = force->bond_style; } else if (strcmp(category,"angle_style") == 0) { style = force->angle_style; } else if (strcmp(category,"dihedral_style") == 0) { style = force->dihedral_style; } else if (strcmp(category,"improper_style") == 0) { style = force->improper_style; } else if (strcmp(category,"kspace_style") == 0) { style = force->kspace_style; } else error->all(FLERR,"Unknown category for info is_active()"); int match = 0; if (strcmp(style,name) == 0) match = 1; if (!match && lmp->suffix_enable) { if (lmp->suffix) { char *name_w_suffix = new char [len + 2 + strlen(lmp->suffix)]; sprintf(name_w_suffix,"%s/%s",name,lmp->suffix); if (strcmp(style,name_w_suffix) == 0) match = 1; delete[] name_w_suffix; } if (!match && lmp->suffix2) { char *name_w_suffix = new char [len + 2 + strlen(lmp->suffix2)]; sprintf(name_w_suffix,"%s/%s",name,lmp->suffix2); if (strcmp(style,name_w_suffix) == 0) match = 1; delete[] name_w_suffix; } } return match ? true : false; } /* ---------------------------------------------------------------------- */ // the is_available() function returns true if the selected style // or name in the selected category is available for use (but need // not be currently active). bool Info::is_available(const char *category, const char *name) { if ((category == NULL) || (name == NULL)) return false; const int len = strlen(name); int match = 0; if (strcmp(category,"command") == 0) { if (input->command_map->find(name) != input->command_map->end()) match = 1; } else if (strcmp(category,"compute") == 0) { if (modify->compute_map->find(name) != modify->compute_map->end()) match = 1; if (!match && lmp->suffix_enable) { if (lmp->suffix) { char *name_w_suffix = new char [len + 2 + strlen(lmp->suffix)]; sprintf(name_w_suffix,"%s/%s",name,lmp->suffix); if (modify->compute_map->find(name_w_suffix) != modify->compute_map->end()) match = 1; delete[] name_w_suffix; } if (!match && lmp->suffix2) { char *name_w_suffix = new char [len + 2 + strlen(lmp->suffix2)]; sprintf(name_w_suffix,"%s/%s",name,lmp->suffix2); if (modify->compute_map->find(name_w_suffix) != modify->compute_map->end()) match = 1; delete[] name_w_suffix; } } } else if (strcmp(category,"fix") == 0) { if (modify->fix_map->find(name) != modify->fix_map->end()) match = 1; if (!match && lmp->suffix_enable) { if (lmp->suffix) { char *name_w_suffix = new char [len + 2 + strlen(lmp->suffix)]; sprintf(name_w_suffix,"%s/%s",name,lmp->suffix); if (modify->fix_map->find(name_w_suffix) != modify->fix_map->end()) match = 1; delete[] name_w_suffix; } if (!match && lmp->suffix2) { char *name_w_suffix = new char [len + 2 + strlen(lmp->suffix2)]; sprintf(name_w_suffix,"%s/%s",name,lmp->suffix2); if (modify->fix_map->find(name_w_suffix) != modify->fix_map->end()) match = 1; delete[] name_w_suffix; } } } else if (strcmp(category,"pair_style") == 0) { if (force->pair_map->find(name) != force->pair_map->end()) match = 1; if (!match && lmp->suffix_enable) { if (lmp->suffix) { char *name_w_suffix = new char [len + 2 + strlen(lmp->suffix)]; sprintf(name_w_suffix,"%s/%s",name,lmp->suffix); if (force->pair_map->find(name_w_suffix) != force->pair_map->end()) match = 1; delete[] name_w_suffix; } if (!match && lmp->suffix2) { char *name_w_suffix = new char [len + 2 + strlen(lmp->suffix2)]; sprintf(name_w_suffix,"%s/%s",name,lmp->suffix2); if (force->pair_map->find(name_w_suffix) != force->pair_map->end()) match = 1; delete[] name_w_suffix; } } } else if (strcmp(category,"feature") == 0) { if (strcmp(name,"gzip") == 0) { return has_gzip_support(); } else if (strcmp(name,"png") == 0) { return has_png_support(); } else if (strcmp(name,"jpeg") == 0) { return has_jpeg_support(); } else if (strcmp(name,"ffmpeg") == 0) { return has_ffmpeg_support(); } else if (strcmp(name,"exceptions") == 0) { return has_exceptions(); } } else error->all(FLERR,"Unknown category for info is_available()"); return match ? true : false; } /* ---------------------------------------------------------------------- */ // the is_defined() function returns true if a particular ID of the // selected category (e.g. fix ID, group ID, region ID etc.) has been // defined and thus can be accessed. It does *NOT* check whether a // particular ID has a particular style. bool Info::is_defined(const char *category, const char *name) { if ((category == NULL) || (name == NULL)) return false; if (strcmp(category,"compute") == 0) { int ncompute = modify->ncompute; Compute **compute = modify->compute; for (int i=0; i < ncompute; ++i) { if (strcmp(compute[i]->id,name) == 0) return true; } } else if (strcmp(category,"dump") == 0) { int ndump = output->ndump; Dump **dump = output->dump; for (int i=0; i < ndump; ++i) { if (strcmp(dump[i]->id,name) == 0) return true; } } else if (strcmp(category,"fix") == 0) { int nfix = modify->nfix; Fix **fix = modify->fix; for (int i=0; i < nfix; ++i) { if (strcmp(fix[i]->id,name) == 0) return true; } } else if (strcmp(category,"group") == 0) { int ngroup = group->ngroup; char **names = group->names; for (int i=0; i < ngroup; ++i) { if (strcmp(names[i],name) == 0) return true; } } else if (strcmp(category,"region") == 0) { int nreg = domain->nregion; Region **regs = domain->regions; for (int i=0; i < nreg; ++i) { if (strcmp(regs[i]->id,name) == 0) return true; } } else if (strcmp(category,"variable") == 0) { int nvar = input->variable->nvar; char **names = input->variable->names; for (int i=0; i < nvar; ++i) { if (strcmp(names[i],name) == 0) return true; } } else error->all(FLERR,"Unknown category for info is_defined()"); return false; } static void print_columns(FILE* fp, vector & styles) { if (styles.size() == 0) { fprintf(fp, "\nNone"); return; } std::sort(styles.begin(), styles.end()); int pos = 80; for (int i = 0; i < styles.size(); ++i) { // skip "secret" styles if (isupper(styles[i][0])) continue; int len = styles[i].length(); if (pos + len > 80) { fprintf(fp,"\n"); pos = 0; } if (len < 16) { fprintf(fp,"%-16s",styles[i].c_str()); pos += 16; } else if (len < 32) { fprintf(fp,"%-32s",styles[i].c_str()); pos += 32; } else if (len < 48) { fprintf(fp,"%-48s",styles[i].c_str()); pos += 48; } else if (len < 64) { fprintf(fp,"%-64s",styles[i].c_str()); pos += 64; } else { fprintf(fp,"%-80s",styles[i].c_str()); pos += 80; } } } bool Info::has_gzip_support() const { #ifdef LAMMPS_GZIP return true; #else return false; #endif } bool Info::has_png_support() const { #ifdef LAMMPS_PNG return true; #else return false; #endif } bool Info::has_jpeg_support() const { #ifdef LAMMPS_JPEG return true; #else return false; #endif } bool Info::has_ffmpeg_support() const { #ifdef LAMMPS_FFMPEG return true; #else return false; #endif } bool Info::has_exceptions() const { #ifdef LAMMPS_EXCEPTIONS return true; #else return false; #endif } /* ---------------------------------------------------------------------- */ char **Info::get_variable_names(int &num) { num = input->variable->nvar; return input->variable->names; }