protect warning printf()s to be only printed on rank 0 (132cee98) · Commits · 郑智淋 / lammps

src/USER-REAXC/reaxc_ffield.cpp

+35 −28

Original line number	Diff line number	Diff line
		@@ -40,8 +40,10 @@ char Read_Force_Field( FILE fp, reax_interaction reax,
		int errorflag = 1;
		double val;
		MPI_Comm comm;
		int me;

		comm = MPI_COMM_WORLD;
		MPI_Comm_rank(comm, &me);

		s = (char) malloc(sizeof(char)MAX_LINE);
		tmp = (char*) malloc(sizeof(char)*MAX_TOKENS);
		@@ -58,6 +60,7 @@ char Read_Force_Field( FILE fp, reax_interaction reax,
		/* reading the number of global parameters */
		n = atoi(tmp[0]);
		if (n < 1) {
		if (me == 0)
		fprintf( stderr, "WARNING: number of globals in ffield file is 0!\n" );
		fclose(fp);
		free(s);
		@@ -199,6 +202,7 @@ char Read_Force_Field( FILE fp, reax_interaction reax,

		/* Sanity check */
		if (c < 3) {
		if (me == 0)
		fprintf(stderr, "Inconsistent ffield file (reaxc_ffield.cpp) \n");
		MPI_Abort( comm, FILE_NOT_FOUND );
		}
		@@ -219,6 +223,7 @@ char Read_Force_Field( FILE fp, reax_interaction reax,

		/* Sanity check */
		if (c > 3) {
		if (me == 0)
		fprintf(stderr, "Inconsistent ffield file (reaxc_ffield.cpp) \n");
		MPI_Abort( comm, FILE_NOT_FOUND );
		}
		@@ -230,7 +235,7 @@ char Read_Force_Field( FILE fp, reax_interaction reax,
		if( reax->sbp[i].rcore2>0.01 && reax->sbp[i].acore2>0.01 ){ // Inner-wall
		if( reax->sbp[i].gamma_w>0.5 ){ // Shielding vdWaals
		if( reax->gp.vdw_type != 0 && reax->gp.vdw_type != 3 ) {
		if (errorflag)
		if (errorflag && (me == 0))
		fprintf( stderr, "Warning: inconsistent vdWaals-parameters\n" \
		"Force field parameters for element %s\n" \
		"indicate inner wall+shielding, but earlier\n" \
		@@ -239,13 +244,13 @@ char Read_Force_Field( FILE fp, reax_interaction reax,
		"Keeping vdWaals-setting for earlier atoms.\n",
		reax->sbp[i].name );
		errorflag = 0;
		}
		else{
		} else{
		reax->gp.vdw_type = 3;
		}
		}
		else { // No shielding vdWaals parameters present
		if( reax->gp.vdw_type != 0 && reax->gp.vdw_type != 2 )
		if( reax->gp.vdw_type != 0 && reax->gp.vdw_type != 2 ) {
		if (me == 0)
		fprintf( stderr, "Warning: inconsistent vdWaals-parameters\n" \
		"Force field parameters for element %s\n" \
		"indicate inner wall without shielding, but earlier\n" \
		@@ -253,14 +258,15 @@ char Read_Force_Field( FILE fp, reax_interaction reax,
		"This may cause division-by-zero errors.\n" \
		"Keeping vdWaals-setting for earlier atoms.\n",
		reax->sbp[i].name );
		else{
		} else {
		reax->gp.vdw_type = 2;
		}
		}
		}
		else{ // No Inner wall parameters present
		if( reax->sbp[i].gamma_w>0.5 ){ // Shielding vdWaals
		if( reax->gp.vdw_type != 0 && reax->gp.vdw_type != 1 )
		if( reax->gp.vdw_type != 0 && reax->gp.vdw_type != 1 ) {
		if (me == 0)
		fprintf( stderr, "Warning: inconsistent vdWaals-parameters\n" \
		"Force field parameters for element %s\n" \
		"indicate shielding without inner wall, but earlier\n" \
		@@ -268,11 +274,11 @@ char Read_Force_Field( FILE fp, reax_interaction reax,
		"This may cause division-by-zero errors.\n" \
		"Keeping vdWaals-setting for earlier atoms.\n",
		reax->sbp[i].name );
		else{
		} else {
		reax->gp.vdw_type = 1;
		}
		}
		else{
		} else {
		if (me == 0)
		fprintf( stderr, "Error: inconsistent vdWaals-parameters\n" \
		"No shielding or inner-wall set for element %s\n",
		reax->sbp[i].name );
		@@ -285,6 +291,7 @@ char Read_Force_Field( FILE fp, reax_interaction reax,
		for( i = 0; i < reax->num_atom_types; i++ )
		if( reax->sbp[i].mass < 21 &&
		reax->sbp[i].valency_val != reax->sbp[i].valency_boc ) {
		if (me == 0)
		fprintf(stderr,"Warning: changed valency_val to valency_boc for %s\n",
		reax->sbp[i].name );
		reax->sbp[i].valency_val = reax->sbp[i].valency_boc;

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