void sim_md(struct state *state)
{
msg("MOLECULAR DYNAMICS JOB\n\n\n");
struct md *md = md_create(state);
if (cfg_get_bool(state->cfg, "velocitize"))
velocitize(md);
remove_system_drift(md);
compute_forces(md);
msg(" INITIAL STATE\n\n");
print_status(md);
for (int i = 1; i <= cfg_get_int(state->cfg, "max_steps"); i++) {
md->update_step(md);
if (i % cfg_get_int(state->cfg, "print_step") == 0) {
msg(" STATE AFTER %d STEPS\n\n", i);
print_status(md);
}
}
md_shutdown(md);
msg("MOLECULAR DYNAMICS JOB COMPLETED SUCCESSFULLY\n");
}
// signal handler for SIGINT, SIGTERM
void die_handler(int param) {
if( g_running ) {
g_running = false;
sem_post( &reload_sem );
if( g_conf->md_pidfile_path )
unlink( g_conf->md_pidfile_path );
if( g_conf->md_logfile )
fclose( g_conf->md_logfile );
google::protobuf::ShutdownProtobufLibrary();
http_shutdown( &http );
validator_shutdown();
md_shutdown();
if( g_config_file )
free( g_config_file );
if( g_secrets_file )
free( g_secrets_file );
exit(0);
}
}
// tear down RG
// return 0 on success
// return -errno on failure
int RG_shutdown( struct RG_core* rg ) {
int rc = 0;
if( rg->running ) {
// ask the SG to die
SG_gateway_signal_main( rg->gateway );
pthread_join( rg->thread, NULL );
rg->running = false;
}
// shut down the core gateway
rc = SG_gateway_shutdown( rg->gateway );
if( rc != 0 ) {
SG_error("SG_gateway_shutdown rc = %d\n", rc );
}
SG_safe_free( rg->gateway );
pthread_rwlock_destroy( &rg->lock );
md_shutdown();
memset( rg, 0, sizeof(struct RG_core) );
return 0;
}
