diff --git a/src/MAKE/Makefile.mac_mpi b/src/MAKE/Makefile.mac_mpi index 8fed823b7e..5044f7b88e 100755 --- a/src/MAKE/Makefile.mac_mpi +++ b/src/MAKE/Makefile.mac_mpi @@ -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 diff --git a/src/MAKE/Makefile.serial b/src/MAKE/Makefile.serial index e64c9d708b..f1ea4ca81f 100755 --- a/src/MAKE/Makefile.serial +++ b/src/MAKE/Makefile.serial @@ -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 diff --git a/src/min_cg.cpp b/src/min_cg.cpp index 757c154c82..887b725e90 100644 --- a/src/min_cg.cpp +++ b/src/min_cg.cpp @@ -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; diff --git a/src/min_sd.cpp b/src/min_sd.cpp index b112de7b92..a451955aec 100644 --- a/src/min_sd.cpp +++ b/src/min_sd.cpp @@ -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; diff --git a/src/style.h b/src/style.h index 245e1c5c81..9d55e7f59d 100644 --- a/src/style.h +++ b/src/style.h @@ -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) diff --git a/src/style_meam.h b/src/style_meam.h index e69de29bb2..221a363f11 100644 --- a/src/style_meam.h +++ b/src/style_meam.h @@ -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