git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13903 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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@ -712,7 +712,7 @@ void PPPM::compute(int eflag, int vflag)
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// per-atom energy/virial
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// per-atom energy/virial
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// energy includes self-energy correction
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// energy includes self-energy correction
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// notal accounts for TIP4P tallying eatom/vatom for ghost atoms
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// ntotal accounts for TIP4P tallying eatom/vatom for ghost atoms
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if (evflag_atom) {
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if (evflag_atom) {
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double *q = atom->q;
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double *q = atom->q;
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@ -234,7 +234,7 @@ void PPPMStagger::compute(int eflag, int vflag)
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// per-atom energy/virial
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// per-atom energy/virial
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// energy includes self-energy correction
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// energy includes self-energy correction
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// notal accounts for TIP4P tallying eatom/vatom for ghost atoms
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// ntotal accounts for TIP4P tallying eatom/vatom for ghost atoms
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if (evflag_atom) {
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if (evflag_atom) {
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double *q = atom->q;
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double *q = atom->q;
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@ -18,7 +18,7 @@ DumpStyle(atom/mpiio,DumpAtomMPIIO)
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#else
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#else
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#ifndef LMP_DUMP_ATOM_MPIIO_H
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#ifndef LMP_DUMP_ATOM_MPIIO_H
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#define LMP_DUMP_ATOM_MPII0_H
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#define LMP_DUMP_ATOM_MPIIO_H
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#include "dump_atom.h"
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#include "dump_atom.h"
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#include <stdlib.h>
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#include <stdlib.h>
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@ -18,7 +18,7 @@ DumpStyle(custom/mpiio,DumpCustomMPIIO)
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#else
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#else
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#ifndef LMP_DUMP_CUSTOM_MPIIO_H
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#ifndef LMP_DUMP_CUSTOM_MPIIO_H
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#define LMP_DUMP_CUSTOM_MPII0_H
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#define LMP_DUMP_CUSTOM_MPIIO_H
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#include "dump_custom.h"
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#include "dump_custom.h"
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@ -18,7 +18,7 @@ DumpStyle(xyz/mpiio,DumpXYZMPIIO)
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#else
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#else
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#ifndef LMP_DUMP_XYZ_MPIIO_H
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#ifndef LMP_DUMP_XYZ_MPIIO_H
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#define LMP_DUMP_XYZ_MPII0_H
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#define LMP_DUMP_XYZ_MPIIO_H
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#include "dump_xyz.h"
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#include "dump_xyz.h"
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@ -79,7 +79,7 @@ def switch2str(switches,switch_order):
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# NOTE: unrecognized -override-limits can leave verride-limits file
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# NOTE: unrecognized -override-limits can leave verride-limits file
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def compile_check(compiler,ccflags,warn):
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def compile_check(compiler,ccflags,warn):
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open("tmpauto.cpp",'w').write("int main(int, char **) {}")
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open("tmpauto.cpp",'w').write("int main(int, char **) {}\n")
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str = "%s %s -c tmpauto.cpp" % (compiler,ccflags)
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str = "%s %s -c tmpauto.cpp" % (compiler,ccflags)
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txt = commands.getoutput(str)
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txt = commands.getoutput(str)
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flag = 1
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flag = 1
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@ -98,7 +98,7 @@ def compile_check(compiler,ccflags,warn):
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# warn = 1 = print warning if not successful, warn = 0 = no warning
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# warn = 1 = print warning if not successful, warn = 0 = no warning
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def link_check(linker,linkflags,warn):
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def link_check(linker,linkflags,warn):
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open("tmpauto.cpp",'w').write("int main(int, char **) {}")
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open("tmpauto.cpp",'w').write("int main(int, char **) {}\n")
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str = "%s %s -o tmpauto tmpauto.cpp" % (linker,linkflags)
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str = "%s %s -o tmpauto tmpauto.cpp" % (linker,linkflags)
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txt = commands.getoutput(str)
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txt = commands.getoutput(str)
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flag = 1
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flag = 1
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@ -46,7 +46,6 @@
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#include "math_special.h"
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#include "math_special.h"
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#include <map>
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#include <map>
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#include "update.h"
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#include "update.h"
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#include <Eigen/SVD>
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#include <Eigen/Eigen>
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#include <Eigen/Eigen>
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#include "smd_material_models.h"
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#include "smd_material_models.h"
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#include "smd_kernels.h"
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#include "smd_kernels.h"
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@ -50,7 +50,6 @@ using namespace std;
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using namespace LAMMPS_NS;
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using namespace LAMMPS_NS;
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using namespace SMD_Math;
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using namespace SMD_Math;
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#include <Eigen/SVD>
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#include <Eigen/Eigen>
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#include <Eigen/Eigen>
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using namespace Eigen;
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using namespace Eigen;
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@ -26,8 +26,6 @@
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#include "stdio.h"
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#include "stdio.h"
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#include <Eigen/Eigen>
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#include <Eigen/Eigen>
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#include <Eigen/Dense>
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#include <Eigen/SVD>
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using namespace LAMMPS_NS::MathSpecial;
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using namespace LAMMPS_NS::MathSpecial;
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using namespace std;
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using namespace std;
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@ -359,7 +359,7 @@ double PairZBL::e_zbl(double r, int i, int j) {
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double result = zzeij*sum*rinv;
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double result = zzeij*sum*rinv;
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return result;
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return result;
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};
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}
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/* ----------------------------------------------------------------------
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/* ----------------------------------------------------------------------
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@ -393,7 +393,7 @@ double PairZBL::dzbldr(double r, int i, int j) {
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double result = zzeij*(sum_p - sum*rinv)*rinv;
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double result = zzeij*(sum_p - sum*rinv)*rinv;
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return result;
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return result;
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};
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}
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/* ----------------------------------------------------------------------
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/* ----------------------------------------------------------------------
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compute ZBL second derivative
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compute ZBL second derivative
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@ -432,5 +432,5 @@ double PairZBL::d2zbldr2(double r, int i, int j) {
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2.0*sum*rinv*rinv)*rinv;
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2.0*sum*rinv*rinv)*rinv;
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return result;
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return result;
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};
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}
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