diff -Naur lammps-23Jun09/doc/Section_commands.html lammps-24Jun09/doc/Section_commands.html --- lammps-23Jun09/doc/Section_commands.html 2009-06-04 10:56:59.000000000 -0600 +++ lammps-24Jun09/doc/Section_commands.html 2009-06-22 15:17:38.000000000 -0600 @@ -322,10 +322,10 @@ enforce2devaporatefreezegravitygyrationheatindentlangevin lineforcemsdmomentumnphnptnpt/aspherenpt/spherenve nve/aspherenve/limitnve/noforcenve/spherenvtnvt/aspherenvt/sllodnvt/sphere -orient/fccplaneforcepoemspourpress/berendsenprintrdfrecenter -rigidsetforceshakespringspring/rgspring/selftemp/berendsentemp/rescale -thermal/conductivitytmdttmviscosityviscouswall/granwall/lj126wall/lj93 -wall/reflectwiggle +orient/fccplaneforcepoemspourpress/berendsenprintrdfreax/bonds +recenterrigidsetforceshakespringspring/rgspring/selftemp/berendsen +temp/rescalethermal/conductivitytmdttmviscosityviscouswall/granwall/lj126 +wall/lj93wall/reflectwiggle

These are fix styles contributed by users, which can be used if diff -Naur lammps-23Jun09/doc/Section_commands.txt lammps-24Jun09/doc/Section_commands.txt --- lammps-23Jun09/doc/Section_commands.txt 2009-06-04 10:56:59.000000000 -0600 +++ lammps-24Jun09/doc/Section_commands.txt 2009-06-22 15:17:38.000000000 -0600 @@ -422,6 +422,7 @@ "press/berendsen"_fix_press_berendsen.html, "print"_fix_print.html, "rdf"_fix_rdf.html, +"reax/bonds"_fix_reax_bonds.html, "recenter"_fix_recenter.html, "rigid"_fix_rigid.html, "setforce"_fix_setforce.html, diff -Naur lammps-23Jun09/doc/fix.html lammps-24Jun09/doc/fix.html --- lammps-23Jun09/doc/fix.html 2009-04-06 15:26:59.000000000 -0600 +++ lammps-24Jun09/doc/fix.html 2009-06-22 15:17:38.000000000 -0600 @@ -150,7 +150,7 @@

  • press/berendsen - pressure control by Berendsen barostat
  • print - print text and variables during a simulation
  • rdf - compute radial distribution functions -
  • recenter - constrain the center-of-mass position of a group of atoms +
  • reax/bonds - write out ReaxFF bond information recenter - constrain the center-of-mass position of a group of atoms
  • rigid - constrain one or more clusters of atoms to move as a rigid body
  • setforce - set the force on each atom
  • shake - SHAKE constraints on bonds and/or angles diff -Naur lammps-23Jun09/doc/fix.txt lammps-24Jun09/doc/fix.txt --- lammps-23Jun09/doc/fix.txt 2009-04-06 15:26:59.000000000 -0600 +++ lammps-24Jun09/doc/fix.txt 2009-06-22 15:17:38.000000000 -0600 @@ -151,6 +151,7 @@ Berendsen barostat "print"_fix_print.html - print text and variables during a simulation "rdf"_fix_rdf.html - compute radial distribution functions +"reax/bonds"_fix_reax_bonds.html - write out ReaxFF bond information \ "recenter"_fix_recenter.html - constrain the center-of-mass position \ of a group of atoms "rigid"_fix_rigid.html - constrain one or more clusters of atoms to \ diff -Naur lammps-23Jun09/doc/fix_reax_bonds.html lammps-24Jun09/doc/fix_reax_bonds.html --- lammps-23Jun09/doc/fix_reax_bonds.html 1969-12-31 17:00:00.000000000 -0700 +++ lammps-24Jun09/doc/fix_reax_bonds.html 2009-06-22 15:17:38.000000000 -0600 @@ -0,0 +1,64 @@ + +
    LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Commands +
    + + + + + + +
    + +

    fix reax/bonds command +

    +

    Syntax: +

    +
    fix ID group-ID reax/bonds Nevery filename 
+
    + +

    Examples: +

    +

    fix 1 all reax/bonds 100 bonds.tatb +

    +

    Description: +

    +

    Write out the bond information computed by the ReaxFF potential +specified by pair_style reax. The bond information +is written to filename on timesteps that are multiples of Nevery, +including timestep 0. +

    +

    The format of the output file should be self-explantory. +

    +
    + +

    Restart, fix_modify, output, run start/stop, minimize info: +

    +

    No information about this fix is written to binary restart +files. None of the fix_modify options +are relevant to this fix. No global scalar or vector or per-atom +quantities are stored by this fix for access by various output +commands. No parameter of this fix can be +used with the start/stop keywords of the run command. +This fix is not invoked during energy minimization. +

    +

    Restrictions: +

    +

    This fix requires that the pair_style reax be +invoked. This fix is part of the "reax" package. It is only enabled +if LAMMPS was built with that package, which also requires the REAX +library be built and linked with LAMMPS. See the Making +LAMMPS section for more info. +

    +

    Related commands: +

    +

    pair_style reax +

    +

    Default: +

    +

    none +

    + diff -Naur lammps-23Jun09/doc/fix_reax_bonds.txt lammps-24Jun09/doc/fix_reax_bonds.txt --- lammps-23Jun09/doc/fix_reax_bonds.txt 1969-12-31 17:00:00.000000000 -0700 +++ lammps-24Jun09/doc/fix_reax_bonds.txt 2009-06-22 15:17:38.000000000 -0600 @@ -0,0 +1,59 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +fix reax/bonds command :h3 + +[Syntax:] + +fix ID group-ID reax/bonds Nevery filename :pre + +ID, group-ID are documented in "fix"_fix.html command +reax/bonds = style name of this fix command +Nevery = output interval in timesteps +filename = name of output file :ul + +[Examples:] + +fix 1 all reax/bonds 100 bonds.tatb + +[Description:] + +Write out the bond information computed by the ReaxFF potential +specified by "pair_style reax"_pair_reax.html. The bond information +is written to {filename} on timesteps that are multiples of {Nevery}, +including timestep 0. + +The format of the output file should be self-explantory. + +:line + +[Restart, fix_modify, output, run start/stop, minimize info:] + +No information about this fix is written to "binary restart +files"_restart.html. None of the "fix_modify"_fix_modify.html options +are relevant to this fix. No global scalar or vector or per-atom +quantities are stored by this fix for access by various "output +commands"_Section_howto.html#4_15. No parameter of this fix can be +used with the {start/stop} keywords of the "run"_run.html command. +This fix is not invoked during "energy minimization"_minimize.html. + +[Restrictions:] + +This fix requires that the "pair_style reax"_pair_reax.html be +invoked. This fix is part of the "reax" package. It is only enabled +if LAMMPS was built with that package, which also requires the REAX +library be built and linked with LAMMPS. See the "Making +LAMMPS"_Section_start.html#2_3 section for more info. + +[Related commands:] + +"pair_style reax"_pair_reax.html + +[Default:] + +none diff -Naur lammps-23Jun09/src/REAX/Install.csh lammps-24Jun09/src/REAX/Install.csh --- lammps-23Jun09/src/REAX/Install.csh 2009-04-30 13:48:26.000000000 -0600 +++ lammps-24Jun09/src/REAX/Install.csh 2009-06-22 15:11:31.000000000 -0600 @@ -9,8 +9,8 @@ cp pair_reax.h .. cp pair_reax_fortran.h .. - cp fix_write_reax_bonds.h .. - cp fix_write_reax_bonds.cpp .. + cp fix_reax_bonds.h .. + cp fix_reax_bonds.cpp .. else if ($1 == 0) then @@ -22,7 +22,7 @@ rm ../pair_reax.h rm ../pair_reax_fortran.h - rm ../fix_write_reax_bonds.h - rm ../fix_write_reax_bonds.cpp + rm ../fix_reax_bonds.h + rm ../fix_reax_bonds.cpp endif diff -Naur lammps-23Jun09/src/REAX/fix_reax_bonds.cpp lammps-24Jun09/src/REAX/fix_reax_bonds.cpp --- lammps-23Jun09/src/REAX/fix_reax_bonds.cpp 1969-12-31 17:00:00.000000000 -0700 +++ lammps-24Jun09/src/REAX/fix_reax_bonds.cpp 2009-06-22 15:26:19.000000000 -0600 @@ -0,0 +1,234 @@ +/* ---------------------------------------------------------------------- + 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. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Aidan Thompson (Sandia) +------------------------------------------------------------------------- */ + +#include "stdlib.h" +#include "string.h" +#include "fix_reax_bonds.h" +#include "pair_reax_fortran.h" +#include "atom.h" +#include "update.h" +#include "force.h" +#include "modify.h" +#include "compute.h" +#include "input.h" +#include "variable.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +FixReaxBonds::FixReaxBonds(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg) +{ + if (narg < 5) error->all("Illegal fix reax/bonds command"); + + MPI_Comm_rank(world,&me); + + nevery = atoi(arg[3]); + if (nevery < 1) error->all("Illegal fix reax/bonds command"); + + if (me == 0) { + fp = fopen(arg[4],"w"); + if (fp == NULL) { + char str[128]; + sprintf(str,"Cannot open fix reax/bonds file %s",arg[4]); + error->one(str); + } + } +} + +/* ---------------------------------------------------------------------- */ + +FixReaxBonds::~FixReaxBonds() +{ + if (fp && me == 0) fclose(fp); +} + +/* ---------------------------------------------------------------------- */ + +int FixReaxBonds::setmask() +{ + int mask = 0; + mask |= END_OF_STEP; + return mask; +} + +/* ---------------------------------------------------------------------- + perform initial write +------------------------------------------------------------------------- */ + +void FixReaxBonds::setup(int vflag) +{ + end_of_step(); +} + +/* ---------------------------------------------------------------------- */ + +void FixReaxBonds::init() +{ + // insure ReaxFF is defined + + if (force->pair_match("reax",1) == NULL) + error->all("Cannot use fix reax/bonds without pair_style reax"); +} + +/* ---------------------------------------------------------------------- */ + +void FixReaxBonds::end_of_step() +{ + OutputReaxBonds(update->ntimestep,fp); + fflush(fp); +} + +/* ---------------------------------------------------------------------- */ + +void FixReaxBonds::OutputReaxBonds(int timestep, FILE *fp) +{ + int nparticles,nparticles_tot,nbuf,nbuf_local,most,j; + int ii,jn,mbond,numbonds,nsbmax,nsbmax_most; + int node,nprocs,nlocal_tmp,itmp; + double cutof3; + double *buf; + MPI_Request irequest; + MPI_Status istatus; + + node = me; + MPI_Comm_size(world,&nprocs); + + nparticles = atom->nlocal; + nparticles_tot = static_cast (atom->natoms); + + mbond = ReaxParams::mbond; + FORTRAN(getnsbmax,GETNSBMAX)(&nsbmax); + FORTRAN(getcutof3,GETCUTOF3)(&cutof3); + MPI_Allreduce(&nparticles,&most,1,MPI_INT,MPI_MAX,world); + MPI_Allreduce(&nsbmax,&nsbmax_most,1,MPI_INT,MPI_MAX,world); + + if (node == 0) { + fprintf(fp,"# Timestep %d \n",timestep); + fprintf(fp,"# \n"); + fprintf(fp,"# Number of particles %d \n",nparticles_tot); + fprintf(fp,"# \n"); + fprintf(fp,"# Max.number of bonds per atom %d with " + "coarse bond order cutoff %5.3f \n", + nsbmax_most,cutof3); + fprintf(fp,"# Particle connection table and bond orders \n"); + fprintf(fp,"# id type nb id_1...id_nb mol bo_1...bo_nb abo nlp q \n"); + } + + // allocate a temporary buffer for the snapshot info + // big enough for largest number of atoms on any one proc + // nbuf_local = size of local buffer for table of atom bonds + + nbuf = 1+(2*nsbmax_most+7)*most; + buf = (double *) memory->smalloc(nbuf*sizeof(double),"reax/bonds:buf"); + + j = 2; + jn = ReaxParams::nat; + buf[0] = nparticles; + for (int iparticle=0;iparticletag[iparticle]; //atom tag + buf[j+0] = FORTRAN(cbkia,CBKIA).iag[iparticle]; //atom type + buf[j+1] = FORTRAN(cbkia,CBKIA).iag[iparticle+jn]; //no.bonds + int k; + numbonds = nint(buf[j+1]); + + // connection table based on coarse bond order cutoff (> cutof3) + for (k=2;k<2+numbonds;k++) { + ii = FORTRAN(cbkia,CBKIA).iag[iparticle+jn*k]; + buf[j+k] = FORTRAN(cbkc,CBKC).itag[ii-1]; + } + buf[j+k]=FORTRAN(cbkia,CBKIA).iag[iparticle+jn*(mbond+2)]; //molec.id + j+=(3+numbonds); + + // bond orders (> cutof3) + for (k=0;kq[iparticle]; + j+=(4+numbonds); + } + nbuf_local = j-1; + + // node 0 pings each node, receives their buffer, writes to file + // all other nodes wait for ping, send buffer to node 0 + + if (node == 0) { + + for (int inode = 0;inode nsbmax_most) { + char str[128]; + sprintf(str,"numbonds > nsbmax_most"); + error->one(str); + } + // print connection table + for (k=2;k<2+numbonds;k++) { + fprintf(fp," %d",nint(buf[j+k])); + } + fprintf(fp," %d",nint(buf[j+k])); + j+=(3+numbonds); + // print bond orders + for (k=0;ksfree(buf); +} + +/* ---------------------------------------------------------------------- */ + +int FixReaxBonds::nint(const double &r) +{ + int i = 0; + if (r>0.0) i = static_cast(r+0.5); + else if (r<0.0) i = static_cast(r-0.5); + return i; +} diff -Naur lammps-23Jun09/src/REAX/fix_reax_bonds.h lammps-24Jun09/src/REAX/fix_reax_bonds.h --- lammps-23Jun09/src/REAX/fix_reax_bonds.h 1969-12-31 17:00:00.000000000 -0700 +++ lammps-24Jun09/src/REAX/fix_reax_bonds.h 2009-06-22 15:26:19.000000000 -0600 @@ -0,0 +1,42 @@ +/* ---------------------------------------------------------------------- + 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. +------------------------------------------------------------------------- */ + +#ifndef FIX_REAX_BONDS_H +#define FIX_REAX_BONDS_H + +#include "stdio.h" +#include "fix.h" + +namespace LAMMPS_NS { + +class FixReaxBonds : public Fix { + public: + FixReaxBonds(class LAMMPS *, int, char **); + ~FixReaxBonds(); + int setmask(); + void init(); + void setup(int); + void end_of_step(); + + private: + int me; + int nfreq; + FILE *fp; + + void OutputReaxBonds(int, FILE*); + int nint(const double&); +}; + +} + +#endif diff -Naur lammps-23Jun09/src/REAX/fix_write_reax_bonds.cpp lammps-24Jun09/src/REAX/fix_write_reax_bonds.cpp --- lammps-23Jun09/src/REAX/fix_write_reax_bonds.cpp 2009-04-30 13:48:26.000000000 -0600 +++ lammps-24Jun09/src/REAX/fix_write_reax_bonds.cpp 1969-12-31 17:00:00.000000000 -0700 @@ -1,268 +0,0 @@ -/* ---------------------------------------------------------------------- - 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. -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - Contributing author: Pieter in 't Veld (SNL) -------------------------------------------------------------------------- */ - -#include "stdlib.h" -#include -#include "string.h" -#include "fix_write_reax_bonds.h" -#include "pair_reax_fortran.h" -#include "atom.h" -#include "update.h" -#include "domain.h" -#include "lattice.h" -#include "modify.h" -#include "compute.h" -#include "input.h" -#include "variable.h" -#include "memory.h" -#include "error.h" - -using namespace LAMMPS_NS; - -/* ---------------------------------------------------------------------- */ - -FixWriteReaxBonds::FixWriteReaxBonds(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) -{ - if (narg < 5) error->all("Illegal fix write/reax/bonds command"); - - MPI_Comm_rank(world,&me); - - nevery = atoi(arg[3]); - - if (me == 0) { - fp = fopen(arg[4],"w"); - if (fp == NULL) { - char str[128]; - sprintf(str,"Cannot open fix ave/spatial file %s",arg[4]); - error->one(str); - } - } - - // setup and error check - - if (nevery < 1) - error->all("Illegal fix ave/spatial command"); - - - // print header into file - - if (fp && me == 0) { - } - -} - -/* ---------------------------------------------------------------------- */ - -FixWriteReaxBonds::~FixWriteReaxBonds() -{ - if (fp && me == 0) fclose(fp); -} - -/* ---------------------------------------------------------------------- */ - -int FixWriteReaxBonds::setmask() -{ - int mask = 0; - mask |= END_OF_STEP; - return mask; -} - -/* ---------------------------------------------------------------------- */ - -void FixWriteReaxBonds::init() -{ -} - -/* ---------------------------------------------------------------------- - perform initial write -------------------------------------------------------------------------- */ - -void FixWriteReaxBonds::setup(int vflag) -{ - end_of_step(); -} - -/* ---------------------------------------------------------------------- */ - -void FixWriteReaxBonds::end_of_step() -{ - - // skip if not step which requires doing something - - int ntimestep = update->ntimestep; - if (ntimestep % nevery > 0) return; - - // output result to file - - OutputReaxBonds(ntimestep,fp); - - if (fp && me == 0) { - } - fflush(fp); -} - - -/* ---------------------------------------------------------------------- - memory usage of varatom and layer -------------------------------------------------------------------------- */ - -double FixWriteReaxBonds::memory_usage() -{ - double bytes = 0; - return bytes; -} - - -void FixWriteReaxBonds::OutputReaxBonds(int timestep, FILE *fp) { - int nparticles,nparticles_tot,nbuf,nbuf_local,most,j; - int ii,jn,mbond,numbonds,nsbmax,nsbmax_most; - double cutof3; - std::vector buf; - int node,nprocs,nlocal_tmp,itmp; - MPI_Request irequest; - MPI_Status istatus; - - node = me; - MPI_Comm_size(world,&nprocs); - - nparticles = atom->nlocal; - nparticles_tot = atom->natoms; - - mbond = ReaxParams::mbond; - FORTRAN(getnsbmax,GETNSBMAX)(&nsbmax); - FORTRAN(getcutof3,GETCUTOF3)(&cutof3); - MPI_Allreduce(&nparticles,&most,1,MPI_INT,MPI_MAX,world); - MPI_Allreduce(&nsbmax,&nsbmax_most,1,MPI_INT,MPI_MAX,world); - - if (node == 0) { - fprintf(fp,"# Timestep %d \n",timestep); - fprintf(fp,"# \n"); - fprintf(fp,"# Number of particles %d \n",nparticles_tot); - fprintf(fp,"# \n"); - fprintf(fp, - "# Max.number of bonds per atom %d with coarse bond order cutoff %5.3f \n", - nsbmax_most,cutof3); - fprintf(fp,"# Particle connection table and bond orders \n"); - fprintf(fp,"# id type nb id_1...id_nb mol bo_1...bo_nb abo nlp q \n"); - } - - // allocate a temporary buffer for the snapshot info - // big enough for largest number of atoms on any one proc - // nbuf_local = size of local buffer for table of atom bonds - - nbuf = 1+(2*nsbmax_most+7)*most; - buf.resize(nbuf); - - j = 2; - jn = ReaxParams::nat; - buf[0] = nparticles; - for (int iparticle=0;iparticletag[iparticle]; //atom tag - buf[j+0] = FORTRAN(cbkia,CBKIA).iag[iparticle]; //atom type - buf[j+1] = FORTRAN(cbkia,CBKIA).iag[iparticle+jn]; //no.bonds - int k; - numbonds = nint(buf[j+1]); -// connection table based on coarse bond order cutoff (> cutof3) - for (k=2;k<2+numbonds;k++) { - ii = FORTRAN(cbkia,CBKIA).iag[iparticle+jn*k]; - buf[j+k] = FORTRAN(cbkc,CBKC).itag[ii-1]; - } - buf[j+k]=FORTRAN(cbkia,CBKIA).iag[iparticle+jn*(mbond+2)]; //molec.id - j+=(3+numbonds); -// bond orders (> cutof3) - for (k=0;kq[iparticle]; - j+=(4+numbonds); - } - nbuf_local = j-1; - - //c node 0 pings each node, receives their buffer, writes to file - //c all other nodes wait for ping, send buffer to node 0 - - if (node == 0) { - - for (int inode = 0;inode nsbmax_most) { - char str[128]; - sprintf(str,"numbonds > nsbmax_most"); - error->one(str); - } - // print connection table - for (k=2;k<2+numbonds;k++) { - fprintf(fp," %d",nint(buf[j+k])); - } - fprintf(fp," %d",nint(buf[j+k])); - j+=(3+numbonds); - // print bond orders - for (k=0;k0.0) { - i = static_cast(r+0.5); - } else if (r<0.0) { - i = static_cast(r-0.5); - } - - return i; - } - diff -Naur lammps-23Jun09/src/REAX/fix_write_reax_bonds.h lammps-24Jun09/src/REAX/fix_write_reax_bonds.h --- lammps-23Jun09/src/REAX/fix_write_reax_bonds.h 2009-04-30 13:48:26.000000000 -0600 +++ lammps-24Jun09/src/REAX/fix_write_reax_bonds.h 1969-12-31 17:00:00.000000000 -0700 @@ -1,43 +0,0 @@ -/* ---------------------------------------------------------------------- - 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. -------------------------------------------------------------------------- */ - -#ifndef FIX_WRITE_REAX_BONDS_H -#define FIX_WRITE_REAX_BONDS_H - -#include "stdio.h" -#include "fix.h" - -namespace LAMMPS_NS { - -class FixWriteReaxBonds : public Fix { - public: - FixWriteReaxBonds(class LAMMPS *, int, char **); - ~FixWriteReaxBonds(); - int setmask(); - void init(); - void setup(int); - void end_of_step(); - double memory_usage(); - void OutputReaxBonds(int, FILE*); - int nint(const double&); - - private: - int me; - int nfreq; - FILE *fp; - -}; - -} - -#endif diff -Naur lammps-23Jun09/src/REAX/style_reax.h lammps-24Jun09/src/REAX/style_reax.h --- lammps-23Jun09/src/REAX/style_reax.h 2009-04-30 13:48:26.000000000 -0600 +++ lammps-24Jun09/src/REAX/style_reax.h 2009-06-22 15:11:31.000000000 -0600 @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ #ifdef FixInclude -#include "fix_write_reax_bonds.h" +#include "fix_reax_bonds.h" #endif #ifdef PairInclude @@ -20,7 +20,7 @@ #endif #ifdef FixClass -FixStyle(write/reax/bonds,FixWriteReaxBonds) +FixStyle(reax/bonds,FixReaxBonds) #endif #ifdef PairClass diff -Naur lammps-23Jun09/src/fix_evaporate.cpp lammps-24Jun09/src/fix_evaporate.cpp --- lammps-23Jun09/src/fix_evaporate.cpp 2009-03-19 08:54:04.000000000 -0600 +++ lammps-24Jun09/src/fix_evaporate.cpp 2009-06-22 15:11:31.000000000 -0600 @@ -127,8 +127,8 @@ memory->sfree(list); memory->sfree(mark); nmax = atom->nmax; - list = (int *) memory->smalloc(nmax*sizeof(int),"fix/evaporate:list"); - mark = (int *) memory->smalloc(nmax*sizeof(int),"fix/evaporate:mark"); + list = (int *) memory->smalloc(nmax*sizeof(int),"evaporate:list"); + mark = (int *) memory->smalloc(nmax*sizeof(int),"evaporate:mark"); } // nall = # of deletable atoms in region