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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11820 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-04-18 14:07:10 +00:00
parent 576b75e0a1
commit d00fe7ee1d
4 changed files with 10 additions and 9 deletions
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2
src/ASPHERE/pair_tri_lj.cpp
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@ -534,7 +534,7 @@ void PairTriLJ::discretize(int i, double sigma,
// if sigma sphere overlaps all corner points, add particle at centroid
if (len1sq <= sigmasq && len2sq <= sigmasq & len3sq <= sigmasq) {
if ((len1sq <= sigmasq) && (len2sq <= sigmasq) && (len3sq <= sigmasq)) {
if (ndiscrete == dmax) {
dmax += DELTA;
discrete = (Discrete *)

6
src/USER-COLVARS/README
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@ -18,8 +18,8 @@ Sampling and Restraints. This code consists of two parts:
Using collective variables to drive molecular dynamics
simulations,
Giacomo Fiorin, Michael L. Klein & Jérôme Hénin (2013):
Molecular Physics DOI:10.1080/00268976.2013.813594
Giacomo Fiorin, Michael L. Klein & Jérôme Hénin:
Molecular Physics, 111, 3345-3362 (2013)
Exploring Multidimensional Free Energy Landscapes Using
Time-Dependent Biases on Collective Variables,
@ -44,4 +44,4 @@ The person who created this package is Axel Kohlmeyer at Temple U
---------------------------------
Version: 2013-12-16
Version: 2014-04-16

1
src/USER-COLVARS/colvarproxy_lammps.cpp
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@ -71,6 +71,7 @@ colvarproxy_lammps::colvarproxy_lammps(LAMMPS_NS::LAMMPS *lmp,
previous_step=-1;
t_target=temp;
do_exit=false;
restart_every=0;
// set input restart name and strip the extension, if present
input_prefix_str = std::string(inp_name ? inp_name : "");

10
src/USER-COLVARS/group_ndx.cpp
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@ -66,7 +66,7 @@ static void write_group(FILE *fp, int gid, Atom *atom, Group *group, int me,
// derive format string for index lists
bigint j = atom->natoms;
int i = 0;
int i=0;
while (j > 0) {
++i;
j /= 10;
@ -80,7 +80,7 @@ static void write_group(FILE *fp, int gid, Atom *atom, Group *group, int me,
const tagint * const tag = atom->tag;
const int groupbit = group->bitmask[gid];
const int nlocal = atom->nlocal;
int i,j;
int i;
sendlist = new tagint[nlocal];
recvlist = new tagint[num];
@ -92,11 +92,11 @@ static void write_group(FILE *fp, int gid, Atom *atom, Group *group, int me,
MPI_Request request;
int nrecv,allrecv;
if (me == 0) {
for (i = 0; i < lnum; i++)
for (i=0; i < lnum; i++)
recvlist[i] = sendlist[i];
allrecv = lnum;
for (int i=1; i < np; ++i) {
for (i=1; i < np; ++i) {
MPI_Irecv(recvlist+allrecv,num-allrecv,MPI_LMP_TAGINT,i,0, world,&request);
MPI_Send(&nrecv,0,MPI_INT,i,0,world);
MPI_Wait(&request,&status);
@ -115,7 +115,7 @@ static void write_group(FILE *fp, int gid, Atom *atom, Group *group, int me,
if (me == 0) {
int i, j;
for(i = 0, j = 0; i < num; ++i) {
for(i=0, j=0; i < num; ++i) {
fprintf(fp,fmt,recvlist[i]);
++j;
if (j == cols) {