Gromacs
2016.5
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#include <cstdio>
#include "gromacs/hardware/hw_info.h"
#include "gromacs/math/vec.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/real.h"
Declares the routine running the inetgrators.
Functions | |
int | gmx::mdrunner (gmx_hw_opt_t *hw_opt, FILE *fplog, struct t_commrec *cr, int nfile, const t_filenm fnm[], const gmx_output_env_t *oenv, gmx_bool bVerbose, int nstglobalcomm, ivec ddxyz, int dd_rank_order, int npme, real rdd, real rconstr, const char *dddlb_opt, real dlb_scale, const char *ddcsx, const char *ddcsy, const char *ddcsz, const char *nbpu_opt, int nstlist_cmdline, gmx_int64_t nsteps_cmdline, int nstepout, int resetstep, int nmultisim, int repl_ex_nst, int repl_ex_nex, int repl_ex_seed, real pforce, real cpt_period, real max_hours, int imdport, unsigned long Flags) |
Driver routine, that calls the different methods. More... | |