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Change etol criterion to be strictly less than

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2255 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps
2008-11-25 03:33:32 +00:00
parent 0558f0c7f0
commit cb7168f9d3
6 changed files with 28 additions and 6 deletions
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4
src/MAKE/Makefile.mac_mpi
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@ -9,9 +9,9 @@ FFTW = /sw
CC = mpic++ CC = mpic++
CCFLAGS = -O -MMD -MG -DFFT_FFTW -I${FFTW}/include -DOMPI_SKIP_MPICXX CCFLAGS = -O -MMD -MG -DFFT_FFTW -I${FFTW}/include -DOMPI_SKIP_MPICXX
LINK = mpic++ LINK = mpic++
LINKFLAGS = -O -L${FFTW}/lib LINKFLAGS = -O -L${FFTW}/lib -L../../lib/meam -L/sw/lib/gcc4.2/lib
USRLIB = -lfftw USRLIB = -lfftw -lmeam -lgfortran
SYSLIB = SYSLIB =
SIZE = size SIZE = size

4
src/MAKE/Makefile.serial
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@ -8,8 +8,8 @@ CC = g++
CCFLAGS = -g -O -I../STUBS -DFFT_NONE CCFLAGS = -g -O -I../STUBS -DFFT_NONE
DEPFLAGS = -M DEPFLAGS = -M
LINK = g++ LINK = g++
LINKFLAGS = -g -O -L../STUBS LINKFLAGS = -g -O -L../../lib/meam
USRLIB = -lmpi USRLIB = ../STUBS/mpi.o -lmeam
SYSLIB = SYSLIB =
ARCHIVE = ar ARCHIVE = ar
ARFLAGS = -rc ARFLAGS = -rc

2
src/min_cg.cpp
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@ -308,7 +308,7 @@ int MinCG::iterate(int n)
// energy tolerance criterion // energy tolerance criterion
if (fabs(ecurrent-eprevious) <= if (fabs(ecurrent-eprevious) <
update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY)) update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY))
return ETOL; return ETOL;

2
src/min_sd.cpp
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@ -63,7 +63,7 @@ int MinSD::iterate(int n)
// energy tolerance criterion // energy tolerance criterion
if (fabs(ecurrent-eprevious) <= if (fabs(ecurrent-eprevious) <
update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY)) update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY))
return ETOL; return ETOL;

2
src/style.h
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@ -148,6 +148,7 @@ DumpStyle(xyz,DumpXYZ)
#include "fix_com.h" #include "fix_com.h"
#include "fix_coord_original.h" #include "fix_coord_original.h"
#include "fix_deform.h" #include "fix_deform.h"
#include "fix_deform_prior.h"
#include "fix_deposit.h" #include "fix_deposit.h"
#include "fix_drag.h" #include "fix_drag.h"
#include "fix_dt_reset.h" #include "fix_dt_reset.h"
@ -207,6 +208,7 @@ FixStyle(ave/time,FixAveTime)
FixStyle(com,FixCOM) FixStyle(com,FixCOM)
FixStyle(coord/original,FixCoordOriginal) FixStyle(coord/original,FixCoordOriginal)
FixStyle(deform,FixDeform) FixStyle(deform,FixDeform)
FixStyle(deform_prior,FixDeformPrior)
FixStyle(deposit,FixDeposit) FixStyle(deposit,FixDeposit)
FixStyle(drag,FixDrag) FixStyle(drag,FixDrag)
FixStyle(dt/reset,FixDtReset) FixStyle(dt/reset,FixDtReset)

20
src/style_meam.h
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@ -0,0 +1,20 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef PairInclude
#include "pair_meam.h"
#endif
#ifdef PairClass
PairStyle(meam,PairMEAM)
#endif