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@7782 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2012-02-14 20:14:03 +00:00
parent 860fbe49c1
commit 7a22c79244
18 changed files with 905 additions and 93 deletions
Download Patch File Download Diff File Expand all files Collapse all files

121
src/read_restart.cpp
View File

@ -97,6 +97,7 @@ void ReadRestart::command(int narg, char **arg)
else multiproc = 0;
// open single restart file or base file for multiproc case
// auto-detect whether byte swapping needs to be done as file is read
if (me == 0) {
if (screen) fprintf(screen,"Reading restart file ...\n");
@ -114,9 +115,12 @@ void ReadRestart::command(int narg, char **arg)
sprintf(str,"Cannot open restart file %s",hfile);
error->one(FLERR,str);
}
swapflag = autodetect(&fp,hfile);
if (multiproc) delete [] hfile;
}
MPI_Bcast(&swapflag,1,MPI_INT,0,world);
// read header info and create atom style and simulation box
header();
@ -175,8 +179,7 @@ void ReadRestart::command(int narg, char **arg)
}
for (int iproc = 0; iproc < nprocs_file; iproc++) {
if (me == 0) fread(&n,sizeof(int),1,fp);
MPI_Bcast(&n,1,MPI_INT,0,world);
n = read_int();
if (n > maxbuf) {
maxbuf = n;
memory->destroy(buf);
@ -184,7 +187,7 @@ void ReadRestart::command(int narg, char **arg)
}
if (n > 0) {
if (me == 0) fread(buf,sizeof(double),n,fp);
if (me == 0) nread_double(buf,n,fp);
MPI_Bcast(buf,n,MPI_DOUBLE,0,world);
}
@ -229,13 +232,13 @@ void ReadRestart::command(int narg, char **arg)
error->one(FLERR,str);
}
fread(&n,sizeof(int),1,fp);
nread_int(&n,1,fp);
if (n > maxbuf) {
maxbuf = n;
memory->destroy(buf);
memory->create(buf,maxbuf,"read_restart:buf");
}
if (n > 0) fread(buf,sizeof(double),n,fp);
if (n > 0) nread_double(buf,n,fp);
m = 0;
while (m < n) m += avec->unpack_restart(&buf[m]);
@ -708,7 +711,7 @@ void ReadRestart::type_arrays()
if (flag == MASS) {
double *mass = new double[atom->ntypes+1];
if (me == 0) fread(&mass[1],sizeof(double),atom->ntypes,fp);
if (me == 0) nread_double(&mass[1],atom->ntypes,fp);
MPI_Bcast(&mass[1],atom->ntypes,MPI_DOUBLE,0,world);
atom->set_mass(mass);
delete [] mass;
@ -731,10 +734,9 @@ void ReadRestart::force_fields()
while (flag >= 0) {
if (flag == PAIR) {
if (me == 0) fread(&n,sizeof(int),1,fp);
MPI_Bcast(&n,1,MPI_INT,0,world);
n = read_int();
style = new char[n];
if (me == 0) fread(style,sizeof(char),n,fp);
if (me == 0) nread_char(style,n,fp);
MPI_Bcast(style,n,MPI_CHAR,0,world);
force->create_pair(style);
@ -746,10 +748,9 @@ void ReadRestart::force_fields()
}
} else if (flag == BOND) {
if (me == 0) fread(&n,sizeof(int),1,fp);
MPI_Bcast(&n,1,MPI_INT,0,world);
n = read_int();
style = new char[n];
if (me == 0) fread(style,sizeof(char),n,fp);
if (me == 0) nread_char(style,n,fp);
MPI_Bcast(style,n,MPI_CHAR,0,world);
force->create_bond(style);
@ -757,10 +758,9 @@ void ReadRestart::force_fields()
force->bond->read_restart(fp);
} else if (flag == ANGLE) {
if (me == 0) fread(&n,sizeof(int),1,fp);
MPI_Bcast(&n,1,MPI_INT,0,world);
n = read_int();
style = new char[n];
if (me == 0) fread(style,sizeof(char),n,fp);
if (me == 0) nread_char(style,n,fp);
MPI_Bcast(style,n,MPI_CHAR,0,world);
force->create_angle(style);
@ -768,10 +768,9 @@ void ReadRestart::force_fields()
force->angle->read_restart(fp);
} else if (flag == DIHEDRAL) {
if (me == 0) fread(&n,sizeof(int),1,fp);
MPI_Bcast(&n,1,MPI_INT,0,world);
n = read_int();
style = new char[n];
if (me == 0) fread(style,sizeof(char),n,fp);
if (me == 0) nread_char(style,n,fp);
MPI_Bcast(style,n,MPI_CHAR,0,world);
force->create_dihedral(style);
@ -779,10 +778,9 @@ void ReadRestart::force_fields()
force->dihedral->read_restart(fp);
} else if (flag == IMPROPER) {
if (me == 0) fread(&n,sizeof(int),1,fp);
MPI_Bcast(&n,1,MPI_INT,0,world);
n = read_int();
style = new char[n];
if (me == 0) fread(style,sizeof(char),n,fp);
if (me == 0) nread_char(style,n,fp);
MPI_Bcast(style,n,MPI_CHAR,0,world);
force->create_improper(style);
@ -796,6 +794,38 @@ void ReadRestart::force_fields()
}
}
/* ----------------------------------------------------------------------
read N ints from restart file
do not bcast them, caller does that if required
------------------------------------------------------------------------- */
void ReadRestart::nread_int(int *buf, int n, FILE *fp)
{
fread(buf,sizeof(int),n,fp);
if (swapflag) {}
}
/* ----------------------------------------------------------------------
read N doubles from restart file
do not bcast them, caller does that if required
------------------------------------------------------------------------- */
void ReadRestart::nread_double(double *buf, int n, FILE *fp)
{
fread(buf,sizeof(double),n,fp);
if (swapflag) {}
}
/* ----------------------------------------------------------------------
read N chars from restart file
do not bcast them, caller does that if required
------------------------------------------------------------------------- */
void ReadRestart::nread_char(char *buf, int n, FILE *fp)
{
fread(buf,sizeof(char),n,fp);
}
/* ----------------------------------------------------------------------
read an int from restart file and bcast it
------------------------------------------------------------------------- */
@ -803,7 +833,10 @@ void ReadRestart::force_fields()
int ReadRestart::read_int()
{
int value;
if (me == 0) fread(&value,sizeof(int),1,fp);
if (me == 0) {
fread(&value,sizeof(int),1,fp);
if (swapflag) {}
}
MPI_Bcast(&value,1,MPI_INT,0,world);
return value;
}
@ -815,7 +848,10 @@ int ReadRestart::read_int()
double ReadRestart::read_double()
{
double value;
if (me == 0) fread(&value,sizeof(double),1,fp);
if (me == 0) {
fread(&value,sizeof(double),1,fp);
if (swapflag) {}
}
MPI_Bcast(&value,1,MPI_DOUBLE,0,world);
return value;
}
@ -828,10 +864,16 @@ double ReadRestart::read_double()
char *ReadRestart::read_char()
{
int n;
if (me == 0) fread(&n,sizeof(int),1,fp);
if (me == 0) {
fread(&n,sizeof(int),1,fp);
if (swapflag) {}
}
MPI_Bcast(&n,1,MPI_INT,0,world);
char *value = new char[n];
if (me == 0) fread(value,sizeof(char),n,fp);
if (me == 0) {
fread(value,sizeof(char),n,fp);
if (swapflag) {}
}
MPI_Bcast(value,n,MPI_CHAR,0,world);
return value;
}
@ -843,7 +885,34 @@ char *ReadRestart::read_char()
bigint ReadRestart::read_bigint()
{
bigint value;
if (me == 0) fread(&value,sizeof(bigint),1,fp);
if (me == 0) {
fread(&value,sizeof(bigint),1,fp);
if (swapflag) {}
}
MPI_Bcast(&value,1,MPI_LMP_BIGINT,0,world);
return value;
}
/* ----------------------------------------------------------------------
// auto-detect if restart file needs to be byte-swapped on this platform
// return 0 if not, 1 if it does
// re-open file with fp after checking first few bytes
read a bigint from restart file and bcast it
------------------------------------------------------------------------- */
int ReadRestart::autodetect(FILE **pfp, char *file)
{
FILE *fp = *pfp;
// read, check, set return flag
int flag = 0;
// reset file pointer
fclose(fp);
fp = fopen(file,"rb");
*pfp = fp;
return flag;
}