git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13903 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp
2015-08-19 14:55:57 +00:00
parent 16eed7a053
commit 2f55b6da36
10 changed files with 10 additions and 14 deletions

View File

@ -712,7 +712,7 @@ void PPPM::compute(int eflag, int vflag)
// per-atom energy/virial // per-atom energy/virial
// energy includes self-energy correction // energy includes self-energy correction
// notal accounts for TIP4P tallying eatom/vatom for ghost atoms // ntotal accounts for TIP4P tallying eatom/vatom for ghost atoms
if (evflag_atom) { if (evflag_atom) {
double *q = atom->q; double *q = atom->q;

View File

@ -234,7 +234,7 @@ void PPPMStagger::compute(int eflag, int vflag)
// per-atom energy/virial // per-atom energy/virial
// energy includes self-energy correction // energy includes self-energy correction
// notal accounts for TIP4P tallying eatom/vatom for ghost atoms // ntotal accounts for TIP4P tallying eatom/vatom for ghost atoms
if (evflag_atom) { if (evflag_atom) {
double *q = atom->q; double *q = atom->q;

View File

@ -18,7 +18,7 @@ DumpStyle(atom/mpiio,DumpAtomMPIIO)
#else #else
#ifndef LMP_DUMP_ATOM_MPIIO_H #ifndef LMP_DUMP_ATOM_MPIIO_H
#define LMP_DUMP_ATOM_MPII0_H #define LMP_DUMP_ATOM_MPIIO_H
#include "dump_atom.h" #include "dump_atom.h"
#include <stdlib.h> #include <stdlib.h>

View File

@ -18,7 +18,7 @@ DumpStyle(custom/mpiio,DumpCustomMPIIO)
#else #else
#ifndef LMP_DUMP_CUSTOM_MPIIO_H #ifndef LMP_DUMP_CUSTOM_MPIIO_H
#define LMP_DUMP_CUSTOM_MPII0_H #define LMP_DUMP_CUSTOM_MPIIO_H
#include "dump_custom.h" #include "dump_custom.h"

View File

@ -18,7 +18,7 @@ DumpStyle(xyz/mpiio,DumpXYZMPIIO)
#else #else
#ifndef LMP_DUMP_XYZ_MPIIO_H #ifndef LMP_DUMP_XYZ_MPIIO_H
#define LMP_DUMP_XYZ_MPII0_H #define LMP_DUMP_XYZ_MPIIO_H
#include "dump_xyz.h" #include "dump_xyz.h"

View File

@ -79,7 +79,7 @@ def switch2str(switches,switch_order):
# NOTE: unrecognized -override-limits can leave verride-limits file # NOTE: unrecognized -override-limits can leave verride-limits file
def compile_check(compiler,ccflags,warn): def compile_check(compiler,ccflags,warn):
open("tmpauto.cpp",'w').write("int main(int, char **) {}") open("tmpauto.cpp",'w').write("int main(int, char **) {}\n")
str = "%s %s -c tmpauto.cpp" % (compiler,ccflags) str = "%s %s -c tmpauto.cpp" % (compiler,ccflags)
txt = commands.getoutput(str) txt = commands.getoutput(str)
flag = 1 flag = 1
@ -98,7 +98,7 @@ def compile_check(compiler,ccflags,warn):
# warn = 1 = print warning if not successful, warn = 0 = no warning # warn = 1 = print warning if not successful, warn = 0 = no warning
def link_check(linker,linkflags,warn): def link_check(linker,linkflags,warn):
open("tmpauto.cpp",'w').write("int main(int, char **) {}") open("tmpauto.cpp",'w').write("int main(int, char **) {}\n")
str = "%s %s -o tmpauto tmpauto.cpp" % (linker,linkflags) str = "%s %s -o tmpauto tmpauto.cpp" % (linker,linkflags)
txt = commands.getoutput(str) txt = commands.getoutput(str)
flag = 1 flag = 1

View File

@ -46,7 +46,6 @@
#include "math_special.h" #include "math_special.h"
#include <map> #include <map>
#include "update.h" #include "update.h"
#include <Eigen/SVD>
#include <Eigen/Eigen> #include <Eigen/Eigen>
#include "smd_material_models.h" #include "smd_material_models.h"
#include "smd_kernels.h" #include "smd_kernels.h"

View File

@ -50,7 +50,6 @@ using namespace std;
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using namespace SMD_Math; using namespace SMD_Math;
#include <Eigen/SVD>
#include <Eigen/Eigen> #include <Eigen/Eigen>
using namespace Eigen; using namespace Eigen;

View File

@ -26,8 +26,6 @@
#include "stdio.h" #include "stdio.h"
#include <Eigen/Eigen> #include <Eigen/Eigen>
#include <Eigen/Dense>
#include <Eigen/SVD>
using namespace LAMMPS_NS::MathSpecial; using namespace LAMMPS_NS::MathSpecial;
using namespace std; using namespace std;

View File

@ -359,7 +359,7 @@ double PairZBL::e_zbl(double r, int i, int j) {
double result = zzeij*sum*rinv; double result = zzeij*sum*rinv;
return result; return result;
}; }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
@ -393,7 +393,7 @@ double PairZBL::dzbldr(double r, int i, int j) {
double result = zzeij*(sum_p - sum*rinv)*rinv; double result = zzeij*(sum_p - sum*rinv)*rinv;
return result; return result;
}; }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
compute ZBL second derivative compute ZBL second derivative
@ -432,5 +432,5 @@ double PairZBL::d2zbldr2(double r, int i, int j) {
2.0*sum*rinv*rinv)*rinv; 2.0*sum*rinv*rinv)*rinv;
return result; return result;
}; }