* the research papers on the package. Check out http://www.gromacs.org.
*/
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "gmxpre.h"
+#include "config.h"
+#include <math.h>
#include <stdio.h>
#include <string.h>
-#include <math.h>
-#include "typedefs.h"
-#include "smalloc.h"
-#include "gmx_fatal.h"
-#include "vec.h"
-#include "pme.h"
-#include "network.h"
-#include "domdec.h"
-#include "sighandler.h"
+#include "gromacs/legacyheaders/domdec.h"
+#include "gromacs/legacyheaders/network.h"
+#include "gromacs/legacyheaders/pme.h"
+#include "gromacs/legacyheaders/sighandler.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/commrec.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/gmxmpi.h"
+#include "gromacs/utility/smalloc.h"
enum {
eCommType_ChargeA, eCommType_ChargeB, eCommType_SQRTC6A, eCommType_SQRTC6B,
/* This should be faster with a real non-blocking MPI implementation */
/* #define GMX_PME_DELAYED_WAIT */
-static void gmx_pme_send_params_coords_wait(gmx_domdec_t gmx_unused *dd)
+static void gmx_pme_send_coeffs_coords_wait(gmx_domdec_t gmx_unused *dd)
{
#ifdef GMX_MPI
if (dd->nreq_pme)
#endif
}
-static void gmx_pme_send_params_coords(t_commrec *cr, int flags,
+static void gmx_pme_send_coeffs_coords(t_commrec *cr, int flags,
real gmx_unused *chargeA, real gmx_unused *chargeB,
real gmx_unused *c6A, real gmx_unused *c6B,
real gmx_unused *sigmaA, real gmx_unused *sigmaB,
if (debug)
{
- fprintf(debug, "PP node %d sending to PME node %d: %d%s%s\n",
+ fprintf(debug, "PP rank %d sending to PME rank %d: %d%s%s%s%s\n",
cr->sim_nodeid, dd->pme_nodeid, n,
flags & PP_PME_CHARGE ? " charges" : "",
+ flags & PP_PME_SQRTC6 ? " sqrtC6" : "",
+ flags & PP_PME_SIGMA ? " sigma" : "",
flags & PP_PME_COORD ? " coordinates" : "");
}
#ifdef GMX_PME_DELAYED_WAIT
/* When can not use cnb until pending communication has finished */
- gmx_pme_send_params_coords_wait(dd);
+ gmx_pme_send_coeffs_coords_wait(dd);
#endif
if (dd->pme_receive_vir_ener)
/* We can skip this wait as we are sure x and q will not be modified
* before the next call to gmx_pme_send_x_q or gmx_pme_receive_f.
*/
- gmx_pme_send_params_coords_wait(dd);
+ gmx_pme_send_coeffs_coords_wait(dd);
#endif
#endif
}
void gmx_pme_send_parameters(t_commrec *cr,
+ const interaction_const_t *ic,
gmx_bool bFreeEnergy_q, gmx_bool bFreeEnergy_lj,
real *chargeA, real *chargeB,
real *sqrt_c6A, real *sqrt_c6B,
{
int flags;
- /* We always send the charges, even with only LJ- and no Coulomb-PME */
- flags = PP_PME_CHARGE;
- if (sqrt_c6A != NULL)
+ flags = 0;
+ if (EEL_PME(ic->eeltype))
{
- flags |= PP_PME_SQRTC6;
+ flags |= PP_PME_CHARGE;
}
- if (sigmaA != NULL)
+ if (EVDW_PME(ic->vdwtype))
{
- flags |= PP_PME_SIGMA;
+ flags |= (PP_PME_SQRTC6 | PP_PME_SIGMA);
}
if (bFreeEnergy_q || bFreeEnergy_lj)
{
flags |= (flags << 1);
}
- gmx_pme_send_params_coords(cr, flags,
+ gmx_pme_send_coeffs_coords(cr, flags,
chargeA, chargeB,
sqrt_c6A, sqrt_c6B, sigmaA, sigmaB,
NULL, NULL, 0, 0, maxshift_x, maxshift_y, -1);
{
flags |= PP_PME_ENER_VIR;
}
- gmx_pme_send_params_coords(cr, flags, NULL, NULL, NULL, NULL, NULL, NULL,
+ gmx_pme_send_coeffs_coords(cr, flags, NULL, NULL, NULL, NULL, NULL, NULL,
box, x, lambda_q, lambda_lj, 0, 0, step);
}
flags = PP_PME_FINISH;
- gmx_pme_send_params_coords(cr, flags, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, 0, 0, 0, 0, -1);
+ gmx_pme_send_coeffs_coords(cr, flags, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, 0, 0, 0, 0, -1);
}
void gmx_pme_send_switchgrid(t_commrec gmx_unused *cr,
#endif
}
-int gmx_pme_recv_params_coords(struct gmx_pme_pp *pme_pp,
+int gmx_pme_recv_coeffs_coords(struct gmx_pme_pp *pme_pp,
int *natoms,
real **chargeA,
real **chargeB,
if (debug)
{
- fprintf(debug, "PME only node receiving:%s%s%s%s%s\n",
+ fprintf(debug, "PME only rank receiving:%s%s%s%s%s\n",
(cnb.flags & PP_PME_CHARGE) ? " charges" : "",
(cnb.flags & PP_PME_COORD ) ? " coordinates" : "",
(cnb.flags & PP_PME_FINISH) ? " finish" : "",
nat += pme_pp->nat[sender];
if (debug)
{
- fprintf(debug, "Received from PP node %d: %d "
- "charges\n",
- pme_pp->node[sender], pme_pp->nat[sender]);
+ fprintf(debug, "Received from PP rank %d: %d %s\n",
+ pme_pp->node[sender], pme_pp->nat[sender],
+ (q == eCommType_ChargeA ||
+ q == eCommType_ChargeB) ? "charges" : "params");
}
}
}
{
if (!(pme_pp->flags_charge & (PP_PME_CHARGE | PP_PME_SQRTC6)))
{
- gmx_incons("PME-only node received coordinates before charges and/or C6-values"
+ gmx_incons("PME-only rank received coordinates before charges and/or C6-values"
);
}
/* The box, FE flag and lambda are sent along with the coordinates
* */
copy_mat(cnb.box, box);
- *bFreeEnergy_q = (cnb.flags & PP_PME_FEP_Q);
- *bFreeEnergy_lj = (cnb.flags & PP_PME_FEP_LJ);
+ *bFreeEnergy_q = ((cnb.flags & GMX_PME_DO_COULOMB) &&
+ (cnb.flags & PP_PME_FEP_Q));
+ *bFreeEnergy_lj = ((cnb.flags & GMX_PME_DO_LJ) &&
+ (cnb.flags & PP_PME_FEP_LJ));
*lambda_q = cnb.lambda_q;
*lambda_lj = cnb.lambda_lj;
*bEnerVir = (cnb.flags & PP_PME_ENER_VIR);
if (*bFreeEnergy_q && !(pme_pp->flags_charge & PP_PME_CHARGEB))
{
- gmx_incons("PME-only node received free energy request, but "
+ gmx_incons("PME-only rank received free energy request, but "
"did not receive B-state charges");
}
if (*bFreeEnergy_lj && !(pme_pp->flags_charge & PP_PME_SQRTC6B))
{
- gmx_incons("PME-only node received free energy request, but "
+ gmx_incons("PME-only rank received free energy request, but "
"did not receive B-state C6-values");
}
nat += pme_pp->nat[sender];
if (debug)
{
- fprintf(debug, "Received from PP node %d: %d "
+ fprintf(debug, "Received from PP rank %d: %d "
"coordinates\n",
pme_pp->node[sender], pme_pp->nat[sender]);
}
if (debug)
{
fprintf(debug,
- "PP node %d receiving from PME node %d: virial and energy\n",
+ "PP rank %d receiving from PME rank %d: virial and energy\n",
cr->sim_nodeid, cr->dd->pme_nodeid);
}
#ifdef GMX_MPI
#ifdef GMX_PME_DELAYED_WAIT
/* Wait for the x request to finish */
- gmx_pme_send_params_coords_wait(cr->dd);
+ gmx_pme_send_coeffs_coords_wait(cr->dd);
#endif
natoms = cr->dd->nat_home;
if (debug)
{
- fprintf(debug, "PME node sending to PP node %d: virial and energy\n",
+ fprintf(debug, "PME rank sending to PP rank %d: virial and energy\n",
pme_pp->node_peer);
}
#ifdef GMX_MPI