added debug aattr print + initialize nnd for 'none' lattice manually

diff --git a/mdrun.c b/mdrun.c
index 1368880..af8a352 100644 (file)
--- a/mdrun.c
+++ b/mdrun.c
@@ -836,6 +836,7 @@ int chaatr(t_moldyn *moldyn,t_mdrun *mdrun) {
                }
                atom->attr=cap->attr;
        }
+       printf("     atom attributes: %02x\n\n",cap->attr);
 
        return 0;
 }
@@ -1127,6 +1128,7 @@ int main(int argc,char **argv) {
                                       mdrun.ly,mdrun.lz,&o);
                        break;
                case NONE:
+                       set_nn_dist(&moldyn,mdrun.nnd);
                        break;
                default:
                        printf("%s unknown lattice type: %02x\n",