ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15375 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2016-07-27 22:51:18 +00:00
parent 2479d8031c
commit ae255c847b
6 changed files with 22 additions and 12 deletions
Download Patch File Download Diff File Expand all files Collapse all files

5
src/KSPACE/pair_lj_charmm_coul_long.cpp
View File

@ -733,8 +733,9 @@ void PairLJCharmmCoulLong::init_style()
cut_coulsq = cut_coul * cut_coul; cut_coulsq = cut_coul * cut_coul;
cut_bothsq = MAX(cut_ljsq,cut_coulsq); cut_bothsq = MAX(cut_ljsq,cut_coulsq);
denom_lj_inv = 1.0 / ( (cut_ljsq-cut_lj_innersq) * (cut_ljsq-cut_lj_innersq) * denom_lj = ( (cut_ljsq-cut_lj_innersq) * (cut_ljsq-cut_lj_innersq) *
(cut_ljsq-cut_lj_innersq) ); (cut_ljsq-cut_lj_innersq) );
denom_lj_inv = 1.0 / denom_lj;
// set & error check interior rRESPA cutoffs // set & error check interior rRESPA cutoffs

9
src/RIGID/fix_shake.cpp
View File

@ -446,6 +446,15 @@ void FixShake::setup(int vflag)
else else
respa = 1; respa = 1;
if (!respa) {
dtv = update->dt;
dtfsq = 0.5 * update->dt * update->dt * force->ftm2v;
if (!rattle) dtfsq = update->dt * update->dt * force->ftm2v;
} else {
dtv = step_respa[0];
dtf_innerhalf = 0.5 * step_respa[0] * force->ftm2v;
dtf_inner = dtf_innerhalf;
}
// correct geometry of cluster if necessary // correct geometry of cluster if necessary

8
src/STUBS/mpi.c
View File

@ -190,7 +190,7 @@ int MPI_Type_size(MPI_Datatype datatype, int *size)
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
int MPI_Send(void *buf, int count, MPI_Datatype datatype, int MPI_Send(const void *buf, int count, MPI_Datatype datatype,
int dest, int tag, MPI_Comm comm) int dest, int tag, MPI_Comm comm)
{ {
printf("MPI Stub WARNING: Should not send message to self\n"); printf("MPI Stub WARNING: Should not send message to self\n");
@ -199,7 +199,7 @@ int MPI_Send(void *buf, int count, MPI_Datatype datatype,
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
int MPI_Isend(void *buf, int count, MPI_Datatype datatype, int MPI_Isend(const void *buf, int count, MPI_Datatype datatype,
int source, int tag, MPI_Comm comm, MPI_Request *request) int source, int tag, MPI_Comm comm, MPI_Request *request)
{ {
printf("MPI Stub WARNING: Should not send message to self\n"); printf("MPI Stub WARNING: Should not send message to self\n");
@ -208,7 +208,7 @@ int MPI_Isend(void *buf, int count, MPI_Datatype datatype,
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
int MPI_Rsend(void *buf, int count, MPI_Datatype datatype, int MPI_Rsend(const void *buf, int count, MPI_Datatype datatype,
int dest, int tag, MPI_Comm comm) int dest, int tag, MPI_Comm comm)
{ {
printf("MPI Stub WARNING: Should not rsend message to self\n"); printf("MPI Stub WARNING: Should not rsend message to self\n");
@ -260,7 +260,7 @@ int MPI_Waitany(int count, MPI_Request *request, int *index,
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
int MPI_Sendrecv(void *sbuf, int scount, MPI_Datatype sdatatype, int MPI_Sendrecv(const void *sbuf, int scount, MPI_Datatype sdatatype,
int dest, int stag, void *rbuf, int rcount, int dest, int stag, void *rbuf, int rcount,
MPI_Datatype rdatatype, int source, int rtag, MPI_Datatype rdatatype, int source, int rtag,
MPI_Comm comm, MPI_Status *status) MPI_Comm comm, MPI_Status *status)

8
src/STUBS/mpi.h
View File

@ -90,11 +90,11 @@ double MPI_Wtime();
int MPI_Type_size(int, int *); int MPI_Type_size(int, int *);
int MPI_Send(void *buf, int count, MPI_Datatype datatype, int MPI_Send(const void *buf, int count, MPI_Datatype datatype,
int dest, int tag, MPI_Comm comm); int dest, int tag, MPI_Comm comm);
int MPI_Isend(void *buf, int count, MPI_Datatype datatype, int MPI_Isend(const void *buf, int count, MPI_Datatype datatype,
int source, int tag, MPI_Comm comm, MPI_Request *request); int source, int tag, MPI_Comm comm, MPI_Request *request);
int MPI_Rsend(void *buf, int count, MPI_Datatype datatype, int MPI_Rsend(const void *buf, int count, MPI_Datatype datatype,
int dest, int tag, MPI_Comm comm); int dest, int tag, MPI_Comm comm);
int MPI_Recv(void *buf, int count, MPI_Datatype datatype, int MPI_Recv(void *buf, int count, MPI_Datatype datatype,
int source, int tag, MPI_Comm comm, MPI_Status *status); int source, int tag, MPI_Comm comm, MPI_Status *status);
@ -104,7 +104,7 @@ int MPI_Wait(MPI_Request *request, MPI_Status *status);
int MPI_Waitall(int n, MPI_Request *request, MPI_Status *status); int MPI_Waitall(int n, MPI_Request *request, MPI_Status *status);
int MPI_Waitany(int count, MPI_Request *request, int *index, int MPI_Waitany(int count, MPI_Request *request, int *index,
MPI_Status *status); MPI_Status *status);
int MPI_Sendrecv(void *sbuf, int scount, MPI_Datatype sdatatype, int MPI_Sendrecv(const void *sbuf, int scount, MPI_Datatype sdatatype,
int dest, int stag, void *rbuf, int rcount, int dest, int stag, void *rbuf, int rcount,
MPI_Datatype rdatatype, int source, int rtag, MPI_Datatype rdatatype, int source, int rtag,
MPI_Comm comm, MPI_Status *status); MPI_Comm comm, MPI_Status *status);

2
src/USER-QMMM/fix_qmmm.cpp
View File

@ -444,7 +444,7 @@ void FixQMMM::exchange_positions()
isend_buf[1] = num_qm; isend_buf[1] = num_qm;
isend_buf[2] = num_mm; isend_buf[2] = num_mm;
isend_buf[3] = ntypes; isend_buf[3] = ntypes;
MPI_Send(isend_buf, 4, MPI_INTEGER,1, QMMM_TAG_SIZE, qm_comm); MPI_Send(isend_buf, 4, MPI_INT, 1, QMMM_TAG_SIZE, qm_comm);
MPI_Send(celldata, 9, MPI_DOUBLE, 1, QMMM_TAG_CELL, qm_comm); MPI_Send(celldata, 9, MPI_DOUBLE, 1, QMMM_TAG_CELL, qm_comm);
} }
if (verbose > 0) { if (verbose > 0) {

2
src/fix_nh.cpp
View File

@ -331,7 +331,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
} else if (strcmp(arg[iarg],"update") == 0) { } else if (strcmp(arg[iarg],"update") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
if (strcmp(arg[iarg+1],"dipole") == 0) dipole_flag = 1; if (strcmp(arg[iarg+1],"dipole") == 0) dipole_flag = 1;
else if (strcmp(arg[iarg],"dipole/dlm") == 0) { else if (strcmp(arg[iarg+1],"dipole/dlm") == 0) {
dipole_flag = 1; dipole_flag = 1;
dlm_flag = 1; dlm_flag = 1;
} else error->all(FLERR,"Illegal fix nvt/npt/nph command"); } else error->all(FLERR,"Illegal fix nvt/npt/nph command");