Skip to content
Snippets Groups Projects
Commit 44c9e813 authored by Kurt A. O'Hearn's avatar Kurt A. O'Hearn
Browse files

sPuReMD: fix incorrect thread parallelism inside bonded force routines. Update...

sPuReMD: fix incorrect thread parallelism inside bonded force routines. Update default value of CFLAGS in autotools.
parent 3e680b56
No related branches found
No related tags found
No related merge requests found
...@@ -4,6 +4,7 @@ ...@@ -4,6 +4,7 @@
AC_PREREQ([2.69]) AC_PREREQ([2.69])
AC_INIT([PG-PuReMD], [1.0], [ohearnku@msu.edu hma@msu.edu]) AC_INIT([PG-PuReMD], [1.0], [ohearnku@msu.edu hma@msu.edu])
: ${CFLAGS=""}
AM_INIT_AUTOMAKE([1.15 subdir-objects -Wall -Werror foreign]) AM_INIT_AUTOMAKE([1.15 subdir-objects -Wall -Werror foreign])
# Enable silent build rules by default. # Enable silent build rules by default.
m4_ifdef([AM_SILENT_RULES], [AM_SILENT_RULES([yes])], [AC_SUBST([AM_DEFAULT_VERBOSITY],[1])]) m4_ifdef([AM_SILENT_RULES], [AM_SILENT_RULES([yes])], [AC_SUBST([AM_DEFAULT_VERBOSITY],[1])])
......
...@@ -4,6 +4,7 @@ ...@@ -4,6 +4,7 @@
AC_PREREQ([2.69]) AC_PREREQ([2.69])
AC_INIT([PuReMD-GPU], [1.0], [ohearnku@msu.edu hma@msu.edu]) AC_INIT([PuReMD-GPU], [1.0], [ohearnku@msu.edu hma@msu.edu])
: ${CFLAGS=""}
AM_INIT_AUTOMAKE([1.15 subdir-objects -Wall -Werror foreign]) AM_INIT_AUTOMAKE([1.15 subdir-objects -Wall -Werror foreign])
# Enable silent build rules by default. # Enable silent build rules by default.
m4_ifdef([AM_SILENT_RULES], [AM_SILENT_RULES([yes])], [AC_SUBST([AM_DEFAULT_VERBOSITY],[1])]) m4_ifdef([AM_SILENT_RULES], [AM_SILENT_RULES([yes])], [AC_SUBST([AM_DEFAULT_VERBOSITY],[1])])
......
...@@ -4,6 +4,7 @@ ...@@ -4,6 +4,7 @@
AC_PREREQ([2.69]) AC_PREREQ([2.69])
AC_INIT([PuReMD], [1.0], [ohearnku@msu.edu hma@msu.edu]) AC_INIT([PuReMD], [1.0], [ohearnku@msu.edu hma@msu.edu])
: ${CFLAGS=""}
AM_INIT_AUTOMAKE([1.15 subdir-objects -Wall -Werror foreign]) AM_INIT_AUTOMAKE([1.15 subdir-objects -Wall -Werror foreign])
# Enable silent build rules by default. # Enable silent build rules by default.
m4_ifdef([AM_SILENT_RULES], [AM_SILENT_RULES([yes])], [AC_SUBST([AM_DEFAULT_VERBOSITY],[1])]) m4_ifdef([AM_SILENT_RULES], [AM_SILENT_RULES([yes])], [AC_SUBST([AM_DEFAULT_VERBOSITY],[1])])
......
...@@ -4,6 +4,7 @@ ...@@ -4,6 +4,7 @@
AC_PREREQ([2.69]) AC_PREREQ([2.69])
AC_INIT([Purdue Molecular Dynamics Suite], [1.0], [ohearnku@msu.edu hma@msu.edu]) AC_INIT([Purdue Molecular Dynamics Suite], [1.0], [ohearnku@msu.edu hma@msu.edu])
: ${CFLAGS=""}
AM_INIT_AUTOMAKE([1.15 -Wall -Werror]) AM_INIT_AUTOMAKE([1.15 -Wall -Werror])
# Enable silent build rules by default. # Enable silent build rules by default.
m4_ifdef([AM_SILENT_RULES], [AM_SILENT_RULES([yes])], [AC_SUBST([AM_DEFAULT_VERBOSITY],[1])]) m4_ifdef([AM_SILENT_RULES], [AM_SILENT_RULES([yes])], [AC_SUBST([AM_DEFAULT_VERBOSITY],[1])])
......
...@@ -4,6 +4,7 @@ ...@@ -4,6 +4,7 @@
AC_PREREQ([2.69]) AC_PREREQ([2.69])
AC_INIT([sPuReMD], [1.0], [ohearnku@msu.edu hma@msu.edu]) AC_INIT([sPuReMD], [1.0], [ohearnku@msu.edu hma@msu.edu])
: ${CFLAGS=""}
AM_INIT_AUTOMAKE([1.15 subdir-objects -Wall -Werror foreign]) AM_INIT_AUTOMAKE([1.15 subdir-objects -Wall -Werror foreign])
# Enable silent build rules by default. # Enable silent build rules by default.
m4_ifdef([AM_SILENT_RULES], [AM_SILENT_RULES([yes])], [AC_SUBST([AM_DEFAULT_VERBOSITY],[1])]) m4_ifdef([AM_SILENT_RULES], [AM_SILENT_RULES([yes])], [AC_SUBST([AM_DEFAULT_VERBOSITY],[1])])
......
...@@ -30,7 +30,7 @@ ...@@ -30,7 +30,7 @@
void Calculate_Theta( rvec dvec_ji, real d_ji, rvec dvec_jk, real d_jk, void Calculate_Theta( rvec dvec_ji, real d_ji, rvec dvec_jk, real d_jk,
real *theta, real *cos_theta ) real *theta, real *cos_theta )
{ {
(*cos_theta) = Dot( dvec_ji, dvec_jk, 3 ) / ( d_ji * d_jk ); (*cos_theta) = rvec_Dot( dvec_ji, dvec_jk ) / ( d_ji * d_jk );
if ( *cos_theta > 1. ) *cos_theta = 1.0; if ( *cos_theta > 1. ) *cos_theta = 1.0;
if ( *cos_theta < -1. ) *cos_theta = -1.0; if ( *cos_theta < -1. ) *cos_theta = -1.0;
...@@ -48,7 +48,7 @@ void Calculate_dCos_Theta( rvec dvec_ji, real d_ji, rvec dvec_jk, real d_jk, ...@@ -48,7 +48,7 @@ void Calculate_dCos_Theta( rvec dvec_ji, real d_ji, rvec dvec_jk, real d_jk,
real sqr_d_jk = SQR(d_jk); real sqr_d_jk = SQR(d_jk);
real inv_dists = 1.0 / (d_ji * d_jk); real inv_dists = 1.0 / (d_ji * d_jk);
real inv_dists3 = POW( inv_dists, 3 ); real inv_dists3 = POW( inv_dists, 3 );
real dot_dvecs = Dot( dvec_ji, dvec_jk, 3 ); real dot_dvecs = rvec_Dot( dvec_ji, dvec_jk );
real Cdot_inv3 = dot_dvecs * inv_dists3; real Cdot_inv3 = dot_dvecs * inv_dists3;
for ( t = 0; t < 3; ++t ) for ( t = 0; t < 3; ++t )
......
0% Loading or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment