main Class Reference

Inheritance diagram for main:

Public Member Functions
	main (CkArgMsg *msg)

Detailed Description

Definition at line 126 of file main.C.

Constructor & Destructor Documentation

main()

main::main ( CkArgMsg *  msg )

inline

Definition at line 129 of file main.C.

References endi(), iINFO(), iout, iWARN(), memusage(), memusage_MB(), namd_build_date, namd_build_machine, namd_build_user, namd_commit_id, NAMD_die(), RegisterNamdEventsProfiling(), and tbsoft_sendusage().

  {

    // print banner
    iout << iINFO << "NAMD " << NAMD_VERSION << " for " << NAMD_PLATFORM
         << "\n"
#ifdef MEM_OPT_VERSION
         << iWARN << "\n"
         << iWARN << "       ***  EXPERIMENTAL MEMORY OPTIMIZED VERSION  ***\n"
         << iWARN << "\n"
#endif
#if 0
         << iWARN << "\n"
         << iWARN << "          ***  UNRELEASED EXPERIMENTAL VERSION  ***\n"
         << iWARN << "\n"
#endif
#ifdef SPEC_DISABLED_VERSION

         << iINFO << "\n"
         << iINFO << "NAMD is a parallel, object-oriented molecular dynamics\n"
         << iINFO << "code designed for high-performance simulation of large\n"
         << iINFO << "biomolecular systems.  NAMD is distributed free of\n"
         << iINFO << "charge and includes source code.  For more information\n" 
         << iINFO << "please visit http://www.ks.uiuc.edu/Research/namd/\n"
         << iINFO << "\n"
         << iINFO << "*********************************************************\n"
         << iINFO << "This version of NAMD may be distributed only as a part of\n"
         << iINFO << "the SPEC Workstation Benchmark and all other distribution\n"
         << iINFO << "is prohibited.  Any use of this software is bound by\n"
         << iINFO << "the terms of the NAMD License, which is available at\n"
         << iINFO << "http://www.ks.uiuc.edu/Research/namd/license.html\n"
         << iINFO << "The NAMD development team will not provide support for\n"
         << iINFO << "any version of NAMD unless you have first registered\n"
         << iINFO << "and downloaded the latest version of NAMD available at\n"
         << iINFO << "http://www.ks.uiuc.edu/Research/namd/\n"
         << iINFO << "*********************************************************\n"
#else
         << iINFO << "\n"
         << iINFO << "Please visit http://www.ks.uiuc.edu/Research/namd/\n"
         << iINFO << "for updates, documentation, and support information.\n"
#endif
<< iINFO << "\n"
<< iINFO << "Please cite Phillips et al., J. Chem. Phys. 153:044130 (2020) "
            "doi:10.1063/5.0014475\n"
<< iINFO << "in all publications reporting results obtained with NAMD.\n"
<< iINFO << "\n"
         << endi;

    char charm_version[64];
    sprintf(charm_version,"%d",CHARM_VERSION);

#if CHARM_VERSION < 60500
#error "Charm++ 6.5.1 or later is required to build NAMD"
#endif

    iout << iINFO << "Based on Charm++/Converse " << charm_version
         << " for " << CMK_MACHINE_NAME << "\n" << endi;

    iout << iINFO << "Built " << namd_build_date << " by "
         << namd_build_user << " on " << namd_build_machine << "\n"
         << endi;

    if (strlen(namd_commit_id) > 0) {
      iout << iINFO << "Source code at Git commit ID "
           << namd_commit_id << "\n"
           << endi;
    }

#ifndef NO_SOCKET
    char numcpus[512];
    sprintf(numcpus,"%d",CkNumPes());
    tbsoft_sendusage("NAMD",NAMD_VERSION,NAMD_PLATFORM,numcpus,"");
#endif

#if CMK_BLUEGENE_CHARM
    iout << iINFO << "Running on BigSim using " << CmiNumPes() << " real processors.\n" << endi;
#endif
    iout << iINFO << "Running on " << CkNumPes() << " processors, "
         << CmiNumNodes() << " nodes, "
         << CmiNumPhysicalNodes() << " physical nodes.\n" << endi;
    iout << iINFO << "CPU topology information " << (CmiCpuTopologyEnabled()?"available":"unavailable") << ".\n" << endi;
    iout << iINFO << "Charm++/Converse parallel runtime startup completed at "
         << CmiWallTimer() << " s\n"<< endi;
    const char* memsource;
    memusage(&memsource);
    iout << iINFO << memusage_MB() << " MB of memory in use"
         << " based on " << memsource << "\n";

#if 0
    if ( CmiNumNodes() > 1 && CkNumPes() == CmiNumNodes() ) {
      NAMD_die("SMP build launched as multiple single-thread processes.  Use ++ppn to set number of worker threads per process to match available cores, reserving one core per process for communication thread.");
    }
#endif
    // Register events marked for profiling
    RegisterNamdEventsProfiling();

    // diagnostic information
#if 0
#ifndef USE_NO_BITFIELDS
    iout << iINFO << "Using bitfields in atom data structures.\n" << endi;
#else
    iout << iINFO << "Using NO bitfields in atom data structures.\n" << endi;
#endif
    iout << iINFO << "  sizeof( CompAtom )    = " << int(sizeof(CompAtom))
         << "\n"
         << iINFO << "  sizeof( CompAtomExt ) = " << int(sizeof(CompAtomExt))
         << "\n"
         << endi;
#endif
  }

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The documentation for this class was generated from the following file:

• main.C