#include "gromacs/domdec/domdec_struct.h"
#include "gromacs/ewald/ewald.h"
#include "gromacs/fileio/filetypes.h"
-#include "gromacs/gmxlib/md_logging.h"
#include "gromacs/gmxlib/network.h"
#include "gromacs/gmxlib/nonbonded/nonbonded.h"
#include "gromacs/gpu_utils/gpu_utils.h"
#include "gromacs/utility/exceptions.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/gmxassert.h"
+#include "gromacs/utility/logger.h"
#include "gromacs/utility/pleasecite.h"
#include "gromacs/utility/smalloc.h"
#include "gromacs/utility/stringutil.h"
}
-gmx_bool nbnxn_gpu_acceleration_supported(FILE *fplog,
- const t_commrec *cr,
- const t_inputrec *ir,
- gmx_bool bRerunMD)
+gmx_bool nbnxn_gpu_acceleration_supported(const gmx::MDLogger &mdlog,
+ const t_inputrec *ir,
+ gmx_bool bRerunMD)
{
if (bRerunMD && ir->opts.ngener > 1)
{
* (which runs much faster than a multiple-energy-groups
* implementation would), and issue a note in the .log
* file. Users can re-run if they want the information. */
- md_print_warn(cr, fplog, "Rerun with energy groups is not implemented for GPUs, falling back to the CPU\n");
+ GMX_LOG(mdlog.warning).asParagraph().appendText("Rerun with energy groups is not implemented for GPUs, falling back to the CPU");
return FALSE;
}
return TRUE;
}
-gmx_bool nbnxn_simd_supported(FILE *fplog,
- const t_commrec *cr,
- const t_inputrec *ir)
+gmx_bool nbnxn_simd_supported(const gmx::MDLogger &mdlog,
+ const t_inputrec *ir)
{
if (ir->vdwtype == evdwPME && ir->ljpme_combination_rule == eljpmeLB)
{
/* LJ PME with LB combination rule does 7 mesh operations.
* This so slow that we don't compile SIMD non-bonded kernels
* for that. */
- md_print_warn(cr, fplog, "LJ-PME with Lorentz-Berthelot is not supported with SIMD kernels, falling back to plain C kernels\n");
+ GMX_LOG(mdlog.warning).asParagraph().appendText("LJ-PME with Lorentz-Berthelot is not supported with SIMD kernels, falling back to plain C kernels");
return FALSE;
}
};
static void pick_nbnxn_kernel(FILE *fp,
- const t_commrec *cr,
+ const gmx::MDLogger &mdlog,
gmx_bool use_simd_kernels,
gmx_bool bUseGPU,
gmx_bool bEmulateGPU,
if (bDoNonbonded)
{
- md_print_warn(cr, fp, "Emulating a GPU run on the CPU (slow)");
+ GMX_LOG(mdlog.warning).asParagraph().appendText("Emulating a GPU run on the CPU (slow)");
}
}
else if (bUseGPU)
if (*kernel_type == nbnxnkNotSet)
{
if (use_simd_kernels &&
- nbnxn_simd_supported(fp, cr, ir))
+ nbnxn_simd_supported(mdlog, ir))
{
pick_nbnxn_kernel_cpu(ir, kernel_type, ewald_excl);
}
if (nbnxnk4x4_PlainC == *kernel_type ||
nbnxnk8x8x8_PlainC == *kernel_type)
{
- md_print_warn(cr, fp,
- "WARNING: Using the slow %s kernels. This should\n"
- "not happen during routine usage on supported platforms.\n\n",
- lookup_nbnxn_kernel_name(*kernel_type));
+ GMX_LOG(mdlog.warning).asParagraph().appendTextFormatted(
+ "WARNING: Using the slow %s kernels. This should\n"
+ "not happen during routine usage on supported platforms.",
+ lookup_nbnxn_kernel_name(*kernel_type));
}
}
}
-static void pick_nbnxn_resources(FILE *fp,
+static void pick_nbnxn_resources(const gmx::MDLogger &mdlog,
const t_commrec *cr,
const gmx_hw_info_t *hwinfo,
gmx_bool bDoNonbonded,
{
/* Each PP node will use the intra-node id-th device from the
* list of detected/selected GPUs. */
- if (!init_gpu(fp, cr->rank_pp_intranode, gpu_err_str,
+ if (!init_gpu(mdlog, cr->rank_pp_intranode, gpu_err_str,
&hwinfo->gpu_info, gpu_opt))
{
/* At this point the init should never fail as we made sure that
}
static void init_nb_verlet(FILE *fp,
+ const gmx::MDLogger &mdlog,
nonbonded_verlet_t **nb_verlet,
gmx_bool bFEP_NonBonded,
const t_inputrec *ir,
snew(nbv, 1);
- pick_nbnxn_resources(fp, cr, fr->hwinfo,
+ pick_nbnxn_resources(mdlog, cr, fr->hwinfo,
fr->bNonbonded,
&nbv->bUseGPU,
&bEmulateGPU,
if (i == 0) /* local */
{
- pick_nbnxn_kernel(fp, cr, fr->use_simd_kernels,
+ pick_nbnxn_kernel(fp, mdlog, fr->use_simd_kernels,
nbv->bUseGPU, bEmulateGPU, ir,
&nbv->grp[i].kernel_type,
&nbv->grp[i].ewald_excl,
if (nbpu_opt != NULL && strcmp(nbpu_opt, "gpu_cpu") == 0)
{
/* Use GPU for local, select a CPU kernel for non-local */
- pick_nbnxn_kernel(fp, cr, fr->use_simd_kernels,
+ pick_nbnxn_kernel(fp, mdlog, fr->use_simd_kernels,
FALSE, FALSE, ir,
&nbv->grp[i].kernel_type,
&nbv->grp[i].ewald_excl,
return nbv != NULL && nbv->bUseGPU;
}
-void init_forcerec(FILE *fp,
- t_forcerec *fr,
- t_fcdata *fcd,
- const t_inputrec *ir,
- const gmx_mtop_t *mtop,
- const t_commrec *cr,
- matrix box,
- const char *tabfn,
- const char *tabpfn,
- const t_filenm *tabbfnm,
- const char *nbpu_opt,
- gmx_bool bNoSolvOpt,
- real print_force)
+void init_forcerec(FILE *fp,
+ const gmx::MDLogger &mdlog,
+ t_forcerec *fr,
+ t_fcdata *fcd,
+ const t_inputrec *ir,
+ const gmx_mtop_t *mtop,
+ const t_commrec *cr,
+ matrix box,
+ const char *tabfn,
+ const char *tabpfn,
+ const t_filenm *tabbfnm,
+ const char *nbpu_opt,
+ gmx_bool bNoSolvOpt,
+ real print_force)
{
int i, m, negp_pp, negptable, egi, egj;
real rtab;
* In mdrun, hwinfo has already been set before calling init_forcerec.
* Here we ignore GPUs, as tools will not use them anyhow.
*/
- fr->hwinfo = gmx_detect_hardware(fp, cr, FALSE);
+ fr->hwinfo = gmx_detect_hardware(mdlog, cr, FALSE);
}
/* By default we turn SIMD kernels on, but it might be turned off further down... */
{
/* turn off non-bonded calculations */
fr->bNonbonded = FALSE;
- md_print_warn(cr, fp,
- "Found environment variable GMX_NO_NONBONDED.\n"
- "Disabling nonbonded calculations.\n");
+ GMX_LOG(mdlog.warning).asParagraph().appendText(
+ "Found environment variable GMX_NO_NONBONDED.\n"
+ "Disabling nonbonded calculations.");
}
bGenericKernelOnly = FALSE;
fr->bMolPBC = FALSE;
if (fp)
{
- md_print_warn(cr, fp, "GMX_USE_GRAPH is set, using the graph for bonded interactions\n");
+ GMX_LOG(mdlog.warning).asParagraph().appendText("GMX_USE_GRAPH is set, using the graph for bonded interactions");
}
if (mtop->bIntermolecularInteractions)
{
- md_print_warn(cr, fp, "WARNING: Molecules linked by intermolecular interactions have to reside in the same periodic image, otherwise artifacts will occur!\n");
+ GMX_LOG(mdlog.warning).asParagraph().appendText("WARNING: Molecules linked by intermolecular interactions have to reside in the same periodic image, otherwise artifacts will occur!");
}
}
fr->nthread_ewc = gmx_omp_nthreads_get(emntBonded);
snew(fr->ewc_t, fr->nthread_ewc);
- snew(fr->excl_load, fr->nthread_ewc + 1);
/* fr->ic is used both by verlet and group kernels (to some extent) now */
init_interaction_const(fp, &fr->ic, fr);
GMX_RELEASE_ASSERT(ir->rcoulomb == ir->rvdw, "With Verlet lists and no PME rcoulomb and rvdw should be identical");
}
- init_nb_verlet(fp, &fr->nbv, bFEP_NonBonded, ir, fr, cr, nbpu_opt);
+ init_nb_verlet(fp, mdlog, &fr->nbv, bFEP_NonBonded, ir, fr, cr, nbpu_opt);
}
if (ir->eDispCorr != edispcNO)
fflush(fp);
}
- void forcerec_set_excl_load(t_forcerec *fr,
- const gmx_localtop_t *top)
- {
- const int *ind, *a;
- int t, i, j, ntot, n, ntarget;
-
- ind = top->excls.index;
- a = top->excls.a;
-
- ntot = 0;
- for (i = 0; i < top->excls.nr; i++)
- {
- for (j = ind[i]; j < ind[i+1]; j++)
- {
- if (a[j] > i)
- {
- ntot++;
- }
- }
- }
-
- fr->excl_load[0] = 0;
- n = 0;
- i = 0;
- for (t = 1; t <= fr->nthread_ewc; t++)
- {
- ntarget = (ntot*t)/fr->nthread_ewc;
- while (i < top->excls.nr && n < ntarget)
- {
- for (j = ind[i]; j < ind[i+1]; j++)
- {
- if (a[j] > i)
- {
- n++;
- }
- }
- i++;
- }
- fr->excl_load[t] = i;
- }
- }
-
/* Frees GPU memory and destroys the GPU context.
*
* Note that this function needs to be called even if GPUs are not used
#include "gromacs/ewald/pme.h"
#include "gromacs/fileio/confio.h"
#include "gromacs/fileio/mtxio.h"
-#include "gromacs/gmxlib/md_logging.h"
#include "gromacs/gmxlib/network.h"
#include "gromacs/gmxlib/nrnb.h"
#include "gromacs/imd/imd.h"
#include "gromacs/utility/cstringutil.h"
#include "gromacs/utility/exceptions.h"
#include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/logger.h"
#include "gromacs/utility/smalloc.h"
//! Utility structure for manipulating states during EM
*top = gmx_mtop_generate_local_top(top_global, ir->efep != efepNO);
- forcerec_set_excl_load(fr, *top);
-
setup_bonded_threading(fr, &(*top)->idef);
if (ir->ePBC != epbcNONE && !fr->bMolPBC)
{
/*! \brief Do conjugate gradients minimization
- \copydoc integrator_t (FILE *fplog, t_commrec *cr,
+ \copydoc integrator_t(FILE *fplog, t_commrec *cr, const gmx::MDLogger &mdlog,
int nfile, const t_filenm fnm[],
const gmx_output_env_t *oenv, gmx_bool bVerbose,
int nstglobalcomm,
unsigned long Flags,
gmx_walltime_accounting_t walltime_accounting)
*/
-double do_cg(FILE *fplog, t_commrec *cr,
+double do_cg(FILE *fplog, t_commrec *cr, const gmx::MDLogger gmx_unused &mdlog,
int nfile, const t_filenm fnm[],
const gmx_output_env_t gmx_unused *oenv, gmx_bool bVerbose,
int gmx_unused nstglobalcomm,
/*! \brief Do L-BFGS conjugate gradients minimization
- \copydoc integrator_t (FILE *fplog, t_commrec *cr,
- int nfile, const t_filenm fnm[],
- const gmx_output_env_t *oenv, gmx_bool bVerbose,
- int nstglobalcomm,
- gmx_vsite_t *vsite, gmx_constr_t constr,
- int stepout,
- t_inputrec *inputrec,
- gmx_mtop_t *top_global, t_fcdata *fcd,
- t_state *state_global,
- t_mdatoms *mdatoms,
- t_nrnb *nrnb, gmx_wallcycle_t wcycle,
- gmx_edsam_t ed,
- t_forcerec *fr,
- int repl_ex_nst, int repl_ex_nex, int repl_ex_seed,
- real cpt_period, real max_hours,
- int imdport,
- unsigned long Flags,
- gmx_walltime_accounting_t walltime_accounting)
+ \copydoc integrator_t(FILE *fplog, t_commrec *cr, const gmx::MDLogger &mdlog,
+ int nfile, const t_filenm fnm[],
+ const gmx_output_env_t *oenv, gmx_bool bVerbose,
+ int nstglobalcomm,
+ gmx_vsite_t *vsite, gmx_constr_t constr,
+ int stepout,
+ t_inputrec *inputrec,
+ gmx_mtop_t *top_global, t_fcdata *fcd,
+ t_state *state_global,
+ t_mdatoms *mdatoms,
+ t_nrnb *nrnb, gmx_wallcycle_t wcycle,
+ gmx_edsam_t ed,
+ t_forcerec *fr,
+ int repl_ex_nst, int repl_ex_nex, int repl_ex_seed,
+ real cpt_period, real max_hours,
+ int imdport,
+ unsigned long Flags,
+ gmx_walltime_accounting_t walltime_accounting)
*/
-double do_lbfgs(FILE *fplog, t_commrec *cr,
+double do_lbfgs(FILE *fplog, t_commrec *cr, const gmx::MDLogger gmx_unused &mdlog,
int nfile, const t_filenm fnm[],
const gmx_output_env_t gmx_unused *oenv, gmx_bool bVerbose,
int gmx_unused nstglobalcomm,
} /* That's all folks */
/*! \brief Do steepest descents minimization
- \copydoc integrator_t (FILE *fplog, t_commrec *cr,
- int nfile, const t_filenm fnm[],
- const gmx_output_env_t *oenv, gmx_bool bVerbose,
- int nstglobalcomm,
- gmx_vsite_t *vsite, gmx_constr_t constr,
- int stepout,
- t_inputrec *inputrec,
- gmx_mtop_t *top_global, t_fcdata *fcd,
- t_state *state_global,
- t_mdatoms *mdatoms,
- t_nrnb *nrnb, gmx_wallcycle_t wcycle,
- gmx_edsam_t ed,
- t_forcerec *fr,
- int repl_ex_nst, int repl_ex_nex, int repl_ex_seed,
- real cpt_period, real max_hours,
- int imdport,
- unsigned long Flags,
- gmx_walltime_accounting_t walltime_accounting)
+ \copydoc integrator_t(FILE *fplog, t_commrec *cr, const gmx::MDLogger &mdlog,
+ int nfile, const t_filenm fnm[],
+ const gmx_output_env_t *oenv, gmx_bool bVerbose,
+ int nstglobalcomm,
+ gmx_vsite_t *vsite, gmx_constr_t constr,
+ int stepout,
+ t_inputrec *inputrec,
+ gmx_mtop_t *top_global, t_fcdata *fcd,
+ t_state *state_global,
+ t_mdatoms *mdatoms,
+ t_nrnb *nrnb, gmx_wallcycle_t wcycle,
+ gmx_edsam_t ed,
+ t_forcerec *fr,
+ int repl_ex_nst, int repl_ex_nex, int repl_ex_seed,
+ real cpt_period, real max_hours,
+ int imdport,
+ unsigned long Flags,
+ gmx_walltime_accounting_t walltime_accounting)
*/
-double do_steep(FILE *fplog, t_commrec *cr,
+double do_steep(FILE *fplog, t_commrec *cr, const gmx::MDLogger gmx_unused &mdlog,
int nfile, const t_filenm fnm[],
const gmx_output_env_t gmx_unused *oenv, gmx_bool bVerbose,
int gmx_unused nstglobalcomm,
} /* That's all folks */
/*! \brief Do normal modes analysis
- \copydoc integrator_t (FILE *fplog, t_commrec *cr,
- int nfile, const t_filenm fnm[],
- const gmx_output_env_t *oenv, gmx_bool bVerbose,
- int nstglobalcomm,
- gmx_vsite_t *vsite, gmx_constr_t constr,
- int stepout,
- t_inputrec *inputrec,
- gmx_mtop_t *top_global, t_fcdata *fcd,
- t_state *state_global,
- t_mdatoms *mdatoms,
- t_nrnb *nrnb, gmx_wallcycle_t wcycle,
- gmx_edsam_t ed,
- t_forcerec *fr,
- int repl_ex_nst, int repl_ex_nex, int repl_ex_seed,
- real cpt_period, real max_hours,
- int imdport,
- unsigned long Flags,
- gmx_walltime_accounting_t walltime_accounting)
+ \copydoc integrator_t(FILE *fplog, t_commrec *cr, const gmx::MDLogger &mdlog,
+ int nfile, const t_filenm fnm[],
+ const gmx_output_env_t *oenv, gmx_bool bVerbose,
+ int nstglobalcomm,
+ gmx_vsite_t *vsite, gmx_constr_t constr,
+ int stepout,
+ t_inputrec *inputrec,
+ gmx_mtop_t *top_global, t_fcdata *fcd,
+ t_state *state_global,
+ t_mdatoms *mdatoms,
+ t_nrnb *nrnb, gmx_wallcycle_t wcycle,
+ gmx_edsam_t ed,
+ t_forcerec *fr,
+ int repl_ex_nst, int repl_ex_nex, int repl_ex_seed,
+ real cpt_period, real max_hours,
+ int imdport,
+ unsigned long Flags,
+ gmx_walltime_accounting_t walltime_accounting)
*/
-double do_nm(FILE *fplog, t_commrec *cr,
+double do_nm(FILE *fplog, t_commrec *cr, const gmx::MDLogger &mdlog,
int nfile, const t_filenm fnm[],
const gmx_output_env_t gmx_unused *oenv, gmx_bool bVerbose,
int gmx_unused nstglobalcomm,
*/
if (EEL_FULL(fr->eeltype) || fr->rlist == 0.0)
{
- md_print_info(cr, fplog, "Non-cutoff electrostatics used, forcing full Hessian format.\n");
+ GMX_LOG(mdlog.warning).appendText("Non-cutoff electrostatics used, forcing full Hessian format.");
bSparse = FALSE;
}
else if (atom_index.size() < 1000)
{
- md_print_info(cr, fplog, "Small system size (N=%d), using full Hessian format.\n", atom_index.size());
+ GMX_LOG(mdlog.warning).appendTextFormatted("Small system size (N=%d), using full Hessian format.",
+ atom_index.size());
bSparse = FALSE;
}
else
{
- md_print_info(cr, fplog, "Using compressed symmetric sparse Hessian format.\n");
+ GMX_LOG(mdlog.warning).appendText("Using compressed symmetric sparse Hessian format.");
bSparse = TRUE;
}
/* if forces are not small, warn user */
get_state_f_norm_max(cr, &(inputrec->opts), mdatoms, state_work);
- md_print_info(cr, fplog, "Maximum force:%12.5e\n", state_work->fmax);
+ GMX_LOG(mdlog.warning).appendTextFormatted("Maximum force:%12.5e", state_work->fmax);
if (state_work->fmax > 1.0e-3)
{
- md_print_info(cr, fplog,
- "The force is probably not small enough to "
- "ensure that you are at a minimum.\n"
- "Be aware that negative eigenvalues may occur\n"
- "when the resulting matrix is diagonalized.\n\n");
+ GMX_LOG(mdlog.warning).appendText(
+ "The force is probably not small enough to "
+ "ensure that you are at a minimum.\n"
+ "Be aware that negative eigenvalues may occur\n"
+ "when the resulting matrix is diagonalized.");
}
/***********************************************************
#include "gromacs/ewald/pme.h"
#include "gromacs/ewald/pme-load-balancing.h"
#include "gromacs/fileio/trxio.h"
-#include "gromacs/gmxlib/md_logging.h"
#include "gromacs/gmxlib/network.h"
#include "gromacs/gmxlib/nrnb.h"
#include "gromacs/gpu_utils/gpu_utils.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/cstringutil.h"
#include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/logger.h"
#include "gromacs/utility/real.h"
#include "gromacs/utility/smalloc.h"
}
}
-static void reset_all_counters(FILE *fplog, t_commrec *cr,
+static void reset_all_counters(FILE *fplog, const gmx::MDLogger &mdlog, t_commrec *cr,
gmx_int64_t step,
gmx_int64_t *step_rel, t_inputrec *ir,
gmx_wallcycle_t wcycle, t_nrnb *nrnb,
char sbuf[STEPSTRSIZE];
/* Reset all the counters related to performance over the run */
- md_print_warn(cr, fplog, "step %s: resetting all time and cycle counters\n",
- gmx_step_str(step, sbuf));
+ GMX_LOG(mdlog.warning).asParagraph().appendTextFormatted(
+ "step %s: resetting all time and cycle counters",
+ gmx_step_str(step, sbuf));
if (use_GPU(nbv))
{
}
/*! \libinternal
- \copydoc integrator_t (FILE *fplog, t_commrec *cr,
+ \copydoc integrator_t (FILE *fplog, t_commrec *cr, const gmx::MDLogger &mdlog,
int nfile, const t_filenm fnm[],
const gmx_output_env_t *oenv, gmx_bool bVerbose,
int nstglobalcomm,
unsigned long Flags,
gmx_walltime_accounting_t walltime_accounting)
*/
-double gmx::do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
+double gmx::do_md(FILE *fplog, t_commrec *cr, const gmx::MDLogger &mdlog,
+ int nfile, const t_filenm fnm[],
const gmx_output_env_t *oenv, gmx_bool bVerbose,
int nstglobalcomm,
gmx_vsite_t *vsite, gmx_constr_t constr,
nstglobalcomm = 1;
}
- nstglobalcomm = check_nstglobalcomm(fplog, cr, nstglobalcomm, ir);
+ nstglobalcomm = check_nstglobalcomm(mdlog, nstglobalcomm, ir);
bGStatEveryStep = (nstglobalcomm == 1);
if (bRerunMD)
{
top = gmx_mtop_generate_local_top(top_global, ir->efep != efepNO);
- forcerec_set_excl_load(fr, top);
-
state = serial_init_local_state(state_global);
atoms2md(top_global, ir, 0, NULL, top_global->natoms, mdatoms);
!(Flags & MD_REPRODUCIBLE));
if (bPMETune)
{
- pme_loadbal_init(&pme_loadbal, cr, fplog, ir, state->box,
+ pme_loadbal_init(&pme_loadbal, cr, mdlog, ir, state->box,
fr->ic, fr->pmedata, use_GPU(fr->nbv),
&bPMETunePrinting);
}
{
if (!multisim_int_all_are_equal(cr->ms, ir->nsteps))
{
- md_print_info(cr, fplog,
- "Note: The number of steps is not consistent across multi simulations,\n"
- "but we are proceeding anyway!\n");
+ GMX_LOG(mdlog.warning).appendText(
+ "Note: The number of steps is not consistent across multi simulations,\n"
+ "but we are proceeding anyway!");
}
if (!multisim_int_all_are_equal(cr->ms, ir->init_step))
{
- md_print_info(cr, fplog,
- "Note: The initial step is not consistent across multi simulations,\n"
- "but we are proceeding anyway!\n");
+ GMX_LOG(mdlog.warning).appendText(
+ "Note: The initial step is not consistent across multi simulations,\n"
+ "but we are proceeding anyway!");
}
}
/* PME grid + cut-off optimization with GPUs or PME nodes */
pme_loadbal_do(pme_loadbal, cr,
(bVerbose && MASTER(cr)) ? stderr : NULL,
- fplog,
+ fplog, mdlog,
ir, fr, state,
wcycle,
step, step_rel,
"resetting counters later in the run, e.g. with gmx "
"mdrun -resetstep.", step);
}
- reset_all_counters(fplog, cr, step, &step_rel, ir, wcycle, nrnb, walltime_accounting,
+ reset_all_counters(fplog, mdlog, cr, step, &step_rel, ir, wcycle, nrnb, walltime_accounting,
use_GPU(fr->nbv) ? fr->nbv : NULL);
wcycle_set_reset_counters(wcycle, -1);
if (!(cr->duty & DUTY_PME))
if (bPMETune)
{
- pme_loadbal_done(pme_loadbal, cr, fplog, use_GPU(fr->nbv));
+ pme_loadbal_done(pme_loadbal, fplog, mdlog, use_GPU(fr->nbv));
}
done_shellfc(fplog, shellfc, step_rel);
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff