diff --git a/puremd_rc_1003/sPuReMD/GMRES.c b/puremd_rc_1003/sPuReMD/GMRES.c index 8488ac69ff5a0180314ab28eb3513347824a9f53..3a2d56b597aebf4c8bf58da23ae8e4fd38226d5b 100644 --- a/puremd_rc_1003/sPuReMD/GMRES.c +++ b/puremd_rc_1003/sPuReMD/GMRES.c @@ -56,7 +56,7 @@ static void Sparse_MatVec( const sparse_matrix * const A, } // the diagonal entry is the last one in - b[i] += A->entries[A->start[i+1]-1].val * x[i]; + b[i] += A->entries[k].val * x[i]; } } diff --git a/puremd_rc_1003/sPuReMD/analyze.c b/puremd_rc_1003/sPuReMD/analyze.c index ac5cfe3054aa500a9a0dc80354626cdd84cad8a9..ee3c59f92ff8e550a17bd6e7576f31af56785cd0 100644 --- a/puremd_rc_1003/sPuReMD/analyze.c +++ b/puremd_rc_1003/sPuReMD/analyze.c @@ -723,13 +723,13 @@ void Calculate_Drift( reax_system *system, control_params *control, &(system->box), driftvec ); if( fabs( driftvec[0] ) >= system->box.box_norms[0] / 2.0 - 2.0 || - fabs( driftvec[0] ) >= system->box.box_norms[0] / 2.0 - 2.0 || - fabs( driftvec[0] ) >= system->box.box_norms[0] / 2.0 - 2.0 ) { + fabs( driftvec[1] ) >= system->box.box_norms[1] / 2.0 - 2.0 || + fabs( driftvec[2] ) >= system->box.box_norms[2] / 2.0 - 2.0 ) { /* the atom has moved almost half the box size. exclude it from further drift computations as it might have an improper contribution due to periodic boudnaries. */ workspace->x_old[i][0] = -999999999999.0; - workspace->x_old[i][2] = -999999999999.0; + workspace->x_old[i][1] = -999999999999.0; workspace->x_old[i][2] = -999999999999.0; continue; } diff --git a/puremd_rc_1003/sPuReMD/param.c b/puremd_rc_1003/sPuReMD/param.c index 045e97bc7e5f020d86eb311ef8a0184ea9f14122..e81f03439581a8447f541bdcab46fa6c8a6ca46b 100644 --- a/puremd_rc_1003/sPuReMD/param.c +++ b/puremd_rc_1003/sPuReMD/param.c @@ -880,7 +880,6 @@ char Read_Control_File( FILE* fp, reax_system *system, control_params* control, tmp[i] = (char*) malloc(sizeof(char)*MAX_LINE); /* read control parameters file */ -// while (!feof(fp)) { while(fgets(s,MAX_LINE,fp)) { c=Tokenize(s,&tmp);