From ef3fd1374a1ddc557c78abd8631415234d874db4 Mon Sep 17 00:00:00 2001
From: Rene Halver <r.halver@fz-juelich.de>
Date: Mon, 23 Jul 2018 16:11:18 -0600
Subject: [PATCH] added kspace_style for internal fmm tuning (for inhomogenous
systems) and fixed the call to fcs_set_tolerance
---
src/USER-SCAFACOS/scafacos.cpp | 43 +++++++++++++++++++++++++++++-----
src/USER-SCAFACOS/scafacos.h | 2 ++
2 files changed, 39 insertions(+), 6 deletions(-)
diff --git a/src/USER-SCAFACOS/scafacos.cpp b/src/USER-SCAFACOS/scafacos.cpp
index b9390aea47..352a298b86 100644
--- a/src/USER-SCAFACOS/scafacos.cpp
+++ b/src/USER-SCAFACOS/scafacos.cpp
@@ -49,7 +49,10 @@ Scafacos::Scafacos(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg)
// choose the correct default tolerance type for chosen method
// TODO: needs to be expanded for all solvers, currently mainly used ones
if (strcmp(method,"fmm") == 0)
+ {
tolerance_type = FCS_TOLERANCE_TYPE_ENERGY;
+ fmm_tuning_flag = 0;
+ }
else if (strcmp(method,"p3m") == 0 || strcmp(method,"p2nfft") == 0)
tolerance_type = FCS_TOLERANCE_TYPE_FIELD;
@@ -81,6 +84,8 @@ Scafacos::~Scafacos()
void Scafacos::init()
{
// error checks
+ if (screen && me == 0) fprintf(screen,"Setting up ScaFaCoS with solver %s ...\n",method);
+ if (logfile && me == 0) fprintf(logfile,"Setting up ScaFaCoS with solver %s ...\n",method);
if (!atom->q_flag) error->all(FLERR,"Kspace style requires atom attribute q");
@@ -106,18 +111,31 @@ void Scafacos::init()
setup_handle();
- result = fcs_set_tolerance(fcs,tolerance_type,tolerance);
- check_result(result);
-
+ // using other methods lead to termination of the program,
+ // since they have no tolerance tuning methods
+ if ( strcmp(method,"fmm") == 0 ||
+ strcmp(method,"p3m") == 0 ||
+ strcmp(method,"p2nfft") == 0 ||
+ strcmp(method,"ewald") == 0)
+ {
+ result = fcs_set_tolerance(fcs,tolerance_type,tolerance);
+ check_result(result);
+ }
if (me == 0) fcs_print_parameters(fcs);
double **x = atom->x;
double *q = atom->q;
int nlocal = atom->nlocal;
+ if (strcmp(method,"fmm") == 0)
+ {
+ if (fmm_tuning_flag == 1)
+ fcs_fmm_set_internal_tuning(fcs,fmm_tuning_flag);
+ }
+
result = fcs_tune(fcs,nlocal,&x[0][0],q);
+ check_result(result);
}
-
initialized = 1;
}
@@ -197,7 +215,7 @@ int Scafacos::modify_param(int narg, char **arg)
if (strcmp(arg[0],"scafacos") != 0) return 0;
if (strcmp(arg[1],"tolerance") == 0) {
- if (narg < 2) error->all(FLERR,"Illegal kspace_modify command");
+ if (narg < 3) error->all(FLERR,"Illegal kspace_modify command (tolerance)");
if (strcmp(arg[2],"energy") == 0)
tolerance_type = FCS_TOLERANCE_TYPE_ENERGY;
else if (strcmp(arg[2],"energy_rel") == 0)
@@ -210,7 +228,20 @@ int Scafacos::modify_param(int narg, char **arg)
tolerance_type = FCS_TOLERANCE_TYPE_POTENTIAL;
else if (strcmp(arg[2],"potential_rel") == 0)
tolerance_type = FCS_TOLERANCE_TYPE_POTENTIAL_REL;
- else error->all(FLERR,"Illegal kspace_modify command");
+ else error->all(FLERR,"Illegal kspace_modify command (tolerance argument)");
+ return 3;
+ }
+
+ // keyword = fmm_inhomogen_tuning
+ // value1 = 0, 1
+ // 0 -> homogenous system (default)
+ // 1 -> inhomogenous system (more internal tuning is provided (sequential!))
+ if (strcmp(arg[1],"fmm_tuning") == 0)
+ {
+ if (screen && me == 0) fprintf(screen,"ScaFaCoS setting fmm inhomogen tuning ...%d\n", narg);
+ if (logfile && me == 0) fprintf(logfile,"ScaFaCoS setting fmm inhomogen tuning ...%d\n", narg);
+ if (narg < 3) error->all(FLERR,"Illegal kspace_modify command (fmm_tuning)");
+ fmm_tuning_flag = atoi(arg[2]);
return 3;
}
diff --git a/src/USER-SCAFACOS/scafacos.h b/src/USER-SCAFACOS/scafacos.h
index 3e549cf64e..857036bb7a 100644
--- a/src/USER-SCAFACOS/scafacos.h
+++ b/src/USER-SCAFACOS/scafacos.h
@@ -44,6 +44,8 @@ class Scafacos : public KSpace {
int tolerance_type;
int initialized,maxatom;
+ int fmm_tuning_flag;
+
FCS fcs; // ScaFaCoS handle
FCSResult result; // result for each ScaFaCoS call
--
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