Implemented LJ-PME nbnxn kernels

[alexxy/gromacs.git] / src / gromacs / mdlib / force.c

diff --git a/src/gromacs/mdlib/force.c b/src/gromacs/mdlib/force.c
index bd6fa62f414e4d86a258e116e28b7dae8b0d6e0d..93a9d06936c649aff40d47f1fde1826d4730ba7e 100644 (file)
--- a/src/gromacs/mdlib/force.c
+++ b/src/gromacs/mdlib/force.c
@@ -534,8 +534,8 @@ void do_force_lowlevel(FILE       *fplog,   gmx_int64_t step,
                                        cr, t, fr,
                                        md->chargeA,
                                        md->nChargePerturbed ? md->chargeB : NULL,
-                                       md->c6A,
-                                       md->nChargePerturbed ? md->c6B : NULL,
+                                       md->sqrt_c6A,
+                                       md->nChargePerturbed ? md->sqrt_c6B : NULL,
                                        md->sigmaA,
                                        md->nChargePerturbed ? md->sigmaB : NULL,
                                        md->sigma3A,
@@ -561,7 +561,7 @@ void do_force_lowlevel(FILE       *fplog,   gmx_int64_t step,
                 wallcycle_sub_stop(wcycle, ewcsEWALD_CORRECTION);
             }
 
-            if (fr->n_tpi == 0)
+            if (EEL_EWALD(fr->eeltype) && fr->n_tpi == 0)
             {
                 Vcorr_q += ewald_charge_correction(cr, fr, lambda[efptCOUL], box,
                                                    &dvdl_long_range_correction_q,
@@ -614,7 +614,7 @@ void do_force_lowlevel(FILE       *fplog,   gmx_int64_t step,
                                         0, md->homenr - fr->n_tpi,
                                         x, fr->f_novirsum,
                                         md->chargeA, md->chargeB,
-                                        md->c6A, md->c6B,
+                                        md->sqrt_c6A, md->sqrt_c6B,
                                         md->sigmaA, md->sigmaB,
                                         bSB ? boxs : box, cr,
                                         DOMAINDECOMP(cr) ? dd_pme_maxshift_x(cr->dd) : 0,
@@ -666,11 +666,7 @@ void do_force_lowlevel(FILE       *fplog,   gmx_int64_t step,
                              lambda[efptCOUL], &dvdl_long_range_q, fr->ewald_table);
             PRINT_SEPDVDL("Ewald long-range", Vlr_q, dvdl_long_range_q);
         }
-        else if (!EEL_EWALD(fr->eeltype))
-        {
-            gmx_fatal(FARGS, "No such electrostatics method implemented %s",
-                      eel_names[fr->eeltype]);
-        }
+
         /* Note that with separate PME nodes we get the real energies later */
         enerd->dvdl_lin[efptCOUL] += dvdl_long_range_q;
         enerd->dvdl_lin[efptVDW]  += dvdl_long_range_lj;