From fdba4b962b7bccf99a9ea3e8e726f331042e2d42 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 25 Oct 2011 15:19:06 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7189 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/MANYBODY/pair_airebo.cpp | 47 +----------------------------------- src/MANYBODY/pair_airebo.h | 4 --- src/force.cpp | 1 - src/pair.cpp | 1 + src/pair.h | 1 + src/read_restart.cpp | 6 ++++- 6 files changed, 8 insertions(+), 52 deletions(-) diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp index fd0748c92f..6f8ef42511 100644 --- a/src/MANYBODY/pair_airebo.cpp +++ b/src/MANYBODY/pair_airebo.cpp @@ -45,6 +45,7 @@ using namespace MathConst; PairAIREBO::PairAIREBO(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; + restartinfo = 0; one_coeff = 1; ghostneigh = 1; @@ -4237,52 +4238,6 @@ void PairAIREBO::spline_init() for (i = 2; i < 10; i++) Tf[2][2][i] = -0.0040480; } -/* ---------------------------------------------------------------------- - proc 0 writes to restart file -------------------------------------------------------------------------- */ - -void PairAIREBO::write_restart(FILE *fp) -{ - write_restart_settings(fp); -} - -/* ---------------------------------------------------------------------- - proc 0 reads from restart file, bcasts -------------------------------------------------------------------------- */ - -void PairAIREBO::read_restart(FILE *fp) -{ - read_restart_settings(fp); - allocate(); -} - -/* ---------------------------------------------------------------------- - proc 0 writes to restart file -------------------------------------------------------------------------- */ - -void PairAIREBO::write_restart_settings(FILE *fp) -{ - fwrite(&cutlj,sizeof(double),1,fp); - fwrite(&ljflag,sizeof(int),1,fp); - fwrite(&torflag,sizeof(int),1,fp); -} - -/* ---------------------------------------------------------------------- - proc 0 reads from restart file, bcasts -------------------------------------------------------------------------- */ - -void PairAIREBO::read_restart_settings(FILE *fp) -{ - if (comm->me == 0) { - fread(&cutlj,sizeof(double),1,fp); - fread(&ljflag,sizeof(int),1,fp); - fread(&torflag,sizeof(int),1,fp); - } - MPI_Bcast(&cutlj,1,MPI_DOUBLE,0,world); - MPI_Bcast(&ljflag,1,MPI_INT,0,world); - MPI_Bcast(&torflag,1,MPI_INT,0,world); -} - /* ---------------------------------------------------------------------- memory usage of local atom-based arrays ------------------------------------------------------------------------- */ diff --git a/src/MANYBODY/pair_airebo.h b/src/MANYBODY/pair_airebo.h index 050ccb324e..166e1ed4ed 100644 --- a/src/MANYBODY/pair_airebo.h +++ b/src/MANYBODY/pair_airebo.h @@ -33,10 +33,6 @@ class PairAIREBO : public Pair { void coeff(int, char **); void init_style(); double init_one(int, int); - void write_restart(FILE *); - void read_restart(FILE *); - void write_restart_settings(FILE *); - void read_restart_settings(FILE *); double memory_usage(); protected: diff --git a/src/force.cpp b/src/force.cpp index 5a26d16aa0..2600b7dbf7 100644 --- a/src/force.cpp +++ b/src/force.cpp @@ -166,7 +166,6 @@ Pair *Force::new_pair(const char *style, const char *suffix, int &sflag) #undef PAIR_CLASS else error->all(FLERR,"Invalid pair style"); - return NULL; } diff --git a/src/pair.cpp b/src/pair.cpp index c921fdebdf..88e938aea2 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -50,6 +50,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp) comm_forward = comm_reverse = 0; single_enable = 1; + restartinfo = 1; respa_enable = 0; one_coeff = 0; no_virial_fdotr_compute = 0; diff --git a/src/pair.h b/src/pair.h index 09800c7d3c..6a88af5e07 100644 --- a/src/pair.h +++ b/src/pair.h @@ -39,6 +39,7 @@ class Pair : protected Pointers { int comm_reverse; // size of reverse communication (0 if none) int single_enable; // 1 if single() routine exists + int restartinfo; // 1 if pair style writes restart info int respa_enable; // 1 if inner/middle/outer rRESPA routines int one_coeff; // 1 if allows only one coeff * * call int no_virial_fdotr_compute; // 1 if does not invoke virial_fdotr_compute() diff --git a/src/read_restart.cpp b/src/read_restart.cpp index 8092eff57c..dadc29b64f 100644 --- a/src/read_restart.cpp +++ b/src/read_restart.cpp @@ -737,7 +737,11 @@ void ReadRestart::force_fields() force->create_pair(style); delete [] style; - force->pair->read_restart(fp); + if (force->pair->restartinfo) force->pair->read_restart(fp); + else { + delete force->pair; + force->pair = NULL; + } } else if (flag == BOND) { if (me == 0) fread(&n,sizeof(int),1,fp);