Commit cb7168f9 authored by athomps's avatar athomps
Browse files

Change etol criterion to be strictly less than 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2255 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent 0558f0c7

src/MAKE/Makefile.mac_mpi

+2 −2
Original line number Diff line number Diff line
@@ -9,9 +9,9 @@ FFTW = /sw 
CC =		mpic++

CCFLAGS =	-O -MMD	-MG -DFFT_FFTW  -I${FFTW}/include -DOMPI_SKIP_MPICXX

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 = 

SIZE =		size

src/MAKE/Makefile.serial

+2 −2
Original line number Diff line number Diff line
@@ -8,8 +8,8 @@ CC = g++ 
CCFLAGS =	-g -O -I../STUBS -DFFT_NONE

DEPFLAGS =	-M

LINK =		g++

LINKFLAGS =	-g -O -L../STUBS

USRLIB =	-lmpi

LINKFLAGS =	-g -O -L../../lib/meam

USRLIB =	../STUBS/mpi.o -lmeam

SYSLIB =

ARCHIVE =	ar

ARFLAGS =	-rc

src/min_cg.cpp

+1 −1
Original line number Diff line number Diff line
@@ -308,7 +308,7 @@ int MinCG::iterate(int n) 


    // energy tolerance criterion



    if (fabs(ecurrent-eprevious) <= 

    if (fabs(ecurrent-eprevious) < 

	update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY))

      return ETOL;

src/min_sd.cpp

+1 −1
Original line number Diff line number Diff line
@@ -63,7 +63,7 @@ int MinSD::iterate(int n) 


    // energy tolerance criterion



    if (fabs(ecurrent-eprevious) <= 

    if (fabs(ecurrent-eprevious) < 

	update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY))

      return ETOL;

src/style.h

+2 −0
Original line number Diff line number Diff line
@@ -148,6 +148,7 @@ DumpStyle(xyz,DumpXYZ) 
#include "fix_com.h"

#include "fix_coord_original.h"

#include "fix_deform.h"

#include "fix_deform_prior.h"

#include "fix_deposit.h"

#include "fix_drag.h"

#include "fix_dt_reset.h"
@@ -207,6 +208,7 @@ FixStyle(ave/time,FixAveTime) 
FixStyle(com,FixCOM)

FixStyle(coord/original,FixCoordOriginal)

FixStyle(deform,FixDeform)

FixStyle(deform_prior,FixDeformPrior)

FixStyle(deposit,FixDeposit)

FixStyle(drag,FixDrag)

FixStyle(dt/reset,FixDtReset)

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