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reaxc_tool_box.cpp
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Tue, Jul 9, 14:03

reaxc_tool_box.cpp
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/*----------------------------------------------------------------------
PuReMD - Purdue ReaxFF Molecular Dynamics Program
Copyright (2010) Purdue University
Hasan Metin Aktulga, hmaktulga@lbl.gov
Joseph Fogarty, jcfogart@mail.usf.edu
Sagar Pandit, pandit@usf.edu
Ananth Y Grama, ayg@cs.purdue.edu
Please cite the related publication:
H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
"Parallel Reactive Molecular Dynamics: Numerical Methods and
Algorithmic Techniques", Parallel Computing, in press.
This program is free software; you can redistribute it and/or
modify it under the terms of the GNU General Public License as
published by the Free Software Foundation; either version 2 of
the License, or (at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
See the GNU General Public License for more details:
<http://www.gnu.org/licenses/>.
----------------------------------------------------------------------*/
#include "pair_reax_c.h"
#include "reaxc_tool_box.h"
struct timeval tim;
double t_end;
double Get_Time( )
{
gettimeofday(&tim, NULL );
return( tim.tv_sec + (tim.tv_usec / 1000000.0) );
}
int Tokenize( char* s, char*** tok )
{
char test[MAX_LINE];
const char *sep = (const char *)"\t \n\r\f!=";
char *word;
int count=0;
strncpy( test, s, MAX_LINE );
for( word = strtok(test, sep); word; word = strtok(NULL, sep) ) {
strncpy( (*tok)[count], word, MAX_LINE );
count++;
}
return count;
}
/* safe malloc */
void *smalloc( rc_bigint n, const char *name, MPI_Comm comm )
{
void *ptr;
if( n <= 0 ) {
fprintf( stderr, "WARNING: trying to allocate %ld bytes for array %s. ",
n, name );
fprintf( stderr, "returning NULL.\n" );
return NULL;
}
ptr = malloc( n );
if( ptr == NULL ) {
fprintf( stderr, "ERROR: failed to allocate %ld bytes for array %s",
n, name );
MPI_Abort( comm, INSUFFICIENT_MEMORY );
}
return ptr;
}
/* safe calloc */
void *scalloc( rc_bigint n, rc_bigint size, const char *name, MPI_Comm comm )
{
void *ptr;
if( n <= 0 ) {
fprintf( stderr, "WARNING: trying to allocate %ld elements for array %s. ",
n, name );
fprintf( stderr, "returning NULL.\n" );
return NULL;
}
if( size <= 0 ) {
fprintf( stderr, "WARNING: elements size for array %s is %ld. ",
name, size );
fprintf( stderr, "returning NULL.\n" );
return NULL;
}
ptr = calloc( n, size );
if( ptr == NULL ) {
fprintf( stderr, "ERROR: failed to allocate %ld bytes for array %s",
n*size, name );
MPI_Abort( comm, INSUFFICIENT_MEMORY );
}
return ptr;
}
/* safe free */
void sfree( void *ptr, const char *name )
{
if( ptr == NULL ) {
fprintf( stderr, "WARNING: trying to free the already NULL pointer %s!\n",
name );
return;
}
free( ptr );
ptr = NULL;
}

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