From fa6ad89b99abcf2f4b92a4da7a5ee52d90ad5142 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 5 Oct 2015 15:20:06 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14091
f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
src/USER-INTEL/README | 9 +++++----
src/input.cpp | 28 ++++++++++++++++------------
src/lammps.cpp | 38 ++++++++++++++++++++------------------
3 files changed, 41 insertions(+), 34 deletions(-)
diff --git a/src/USER-INTEL/README b/src/USER-INTEL/README
index 929bd00871..3465101074 100644
--- a/src/USER-INTEL/README
+++ b/src/USER-INTEL/README
@@ -21,11 +21,12 @@ This package is based on the USER-OMP package and provides LAMMPS styles that:
-----------------------------------------------------------------------------
When using the suffix command with "intel", intel styles will be used if they
-exist; if they do not, and the USER-OMP package is installed and an omp version
-exists, that style will be used. For example, in the case the USER-OMP package
-is installed,
+exist. If the suffix command is used with "hybrid intel omp" and the USER-OMP
+USER-OMP styles will be used whenever USER-INTEL styles are not available. This
+allow for running most styles in LAMMPS with threading. For example, in the
+latter case with the USER-OMP package installed,
- kspace_style pppm/intel 1e-4
+ kspace_style pppm 1e-4
is equivalent to:
diff --git a/src/input.cpp b/src/input.cpp
index 12e30e47f9..b820607261 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -1699,7 +1699,7 @@ void Input::special_bonds()
void Input::suffix()
{
- if (narg != 1) error->all(FLERR,"Illegal suffix command");
+ if (narg < 1) error->all(FLERR,"Illegal suffix command");
if (strcmp(arg[0],"off") == 0) lmp->suffix_enable = 0;
else if (strcmp(arg[0],"on") == 0) lmp->suffix_enable = 1;
@@ -1707,17 +1707,21 @@ void Input::suffix()
lmp->suffix_enable = 1;
delete [] lmp->suffix;
- int n = strlen(arg[0]) + 1;
- lmp->suffix = new char[n];
- strcpy(lmp->suffix,arg[0]);
-
- // set 2nd suffix = "omp" when suffix = "intel"
- // but only if USER-OMP package is installed
-
- if (strcmp(lmp->suffix,"intel") == 0 && modify->check_package("OMP")) {
- delete [] lmp->suffix2;
- lmp->suffix2 = new char[4];
- strcpy(lmp->suffix2,"omp");
+ delete [] lmp->suffix2;
+
+ if (strcmp(arg[0],"hybrid") == 0) {
+ if (narg != 3) error->all(FLERR,"Illegal suffix command");
+ int n = strlen(arg[1]) + 1;
+ lmp->suffix = new char[n];
+ strcpy(lmp->suffix,arg[1]);
+ n = strlen(arg[2]) + 1;
+ lmp->suffix2 = new char[n];
+ strcpy(lmp->suffix2,arg[2]);
+ } else {
+ if (narg != 1) error->all(FLERR,"Illegal suffix command");
+ int n = strlen(arg[0]) + 1;
+ lmp->suffix = new char[n];
+ strcpy(lmp->suffix,arg[0]);
}
}
}
diff --git a/src/lammps.cpp b/src/lammps.cpp
index d6f46cc329..49e1311757 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -192,16 +192,25 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
if (iarg+2 > narg)
error->universe_all(FLERR,"Invalid command-line argument");
delete [] suffix;
- int n = strlen(arg[iarg+1]) + 1;
- suffix = new char[n];
- strcpy(suffix,arg[iarg+1]);
- // set 2nd suffix = "omp" when suffix = "intel"
- if (strcmp(suffix,"intel") == 0) {
- suffix2 = new char[4];
- strcpy(suffix2,"omp");
- }
+ delete [] suffix2;
suffix_enable = 1;
- iarg += 2;
+ // hybrid option to set fall-back for suffix2
+ if (strcmp(arg[iarg+1],"hybrid") == 0) {
+ if (iarg+4 > narg)
+ error->universe_all(FLERR,"Invalid command-line argument");
+ int n = strlen(arg[iarg+2]) + 1;
+ suffix = new char[n];
+ strcpy(suffix,arg[iarg+2]);
+ n = strlen(arg[iarg+3]) + 1;
+ suffix2 = new char[n];
+ strcpy(suffix2,arg[iarg+3]);
+ iarg += 4;
+ } else {
+ int n = strlen(arg[iarg+1]) + 1;
+ suffix = new char[n];
+ strcpy(suffix,arg[iarg+1]);
+ iarg += 2;
+ }
} else if (strcmp(arg[iarg],"-reorder") == 0 ||
strcmp(arg[iarg],"-ro") == 0) {
if (iarg+3 > narg)
@@ -634,7 +643,6 @@ void LAMMPS::create()
/* ----------------------------------------------------------------------
check suffix consistency with installed packages
- turn off suffix2 = omp if USER-OMP is not installed
invoke package-specific deafult package commands
only invoke if suffix is set and enabled
also check if suffix2 is set
@@ -667,19 +675,13 @@ void LAMMPS::post_create(int npack, int *pfirst, int *plast, char **arg)
if (strcmp(suffix,"omp") == 0 && !modify->check_package("OMP"))
error->all(FLERR,"Using suffix omp without USER-OMP package installed");
- // suffix2 only currently set by -sf intel
- // unset if LAMMPS was not built with USER-OMP package
-
- if (suffix2 && strcmp(suffix2,"omp") == 0 && !modify->check_package("OMP")) {
- delete [] suffix2;
- suffix2 = NULL;
- }
-
if (strcmp(suffix,"gpu") == 0) input->one("package gpu 1");
if (strcmp(suffix,"intel") == 0) input->one("package intel 1");
if (strcmp(suffix,"omp") == 0) input->one("package omp 0");
if (suffix2) {
+ if (strcmp(suffix2,"gpu") == 0) input->one("package gpu 1");
+ if (strcmp(suffix2,"intel") == 0) input->one("package intel 1");
if (strcmp(suffix2,"omp") == 0) input->one("package omp 0");
}
--
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