git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14025 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/USER-OMP/pair_dpd_omp.cpp

@@ -35,6 +35,7 @@ PairDPDOMP::PairDPDOMP(LAMMPS *lmp) :
   suffix_flag |= Suffix::OMP;
   respa_enable = 0;
   random_thr = NULL;
+  nthreads = 0;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -42,7 +43,7 @@ PairDPDOMP::PairDPDOMP(LAMMPS *lmp) :
 PairDPDOMP::~PairDPDOMP()
 {
   if (random_thr) {
-    for (int i=1; i < comm->nthreads; ++i)
+    for (int i=1; i < nthreads; ++i)
       delete random_thr[i];
 
     delete[] random_thr;
@@ -59,16 +60,26 @@ void PairDPDOMP::compute(int eflag, int vflag)
   } else evflag = vflag_fdotr = 0;
 
   const int nall = atom->nlocal + atom->nghost;
-  const int nthreads = comm->nthreads;
   const int inum = list->inum;
 
-  if (!random_thr)
+  // number of threads has changed. reallocate pool of pRNGs
+  if (nthreads != comm->nthreads) {
+    if (random_thr) {
+      for (int i=1; i < nthreads; ++i)
+        delete random_thr[i];
+
+      delete[] random_thr;
+    }
+
+    nthreads = comm->nthreads;
     random_thr = new RanMars*[nthreads];
+    for (int i=1; i < nthreads; ++i)
+        random_thr[i] = NULL;
 
     // to ensure full compatibility with the serial DPD style
-  // we use is random number generator instance for thread 0
+    // we use the serial random number generator instance for thread 0
     random_thr[0] = random;
-
+  }
 #if defined(_OPENMP)
 #pragma omp parallel default(none) shared(eflag,vflag)
 #endif
@@ -82,7 +93,7 @@ void PairDPDOMP::compute(int eflag, int vflag)
 
     // generate a random number generator instance for
     // all threads != 0. make sure we use unique seeds.
-    if (random_thr && tid > 0)
+    if (random_thr && (tid > 0) && (random_thr[tid] == NULL))
       random_thr[tid] = new RanMars(Pair::lmp, seed + comm->me
                                     + comm->nprocs*tid);
 

src/USER-OMP/pair_dpd_omp.h

@@ -40,6 +40,7 @@ class PairDPDOMP : public PairDPD, public ThrOMP {
 
  protected:
   class RanMars **random_thr;
+  int nthreads;
 
  private:
   template <int EVFLAG, int EFLAG, int NEWTON_PAIR>

src/USER-OMP/pair_dpd_tstat_omp.cpp

@@ -35,6 +35,7 @@ PairDPDTstatOMP::PairDPDTstatOMP(LAMMPS *lmp) :
   suffix_flag |= Suffix::OMP;
   respa_enable = 0;
   random_thr = NULL;
+  nthreads = 0;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -42,7 +43,7 @@ PairDPDTstatOMP::PairDPDTstatOMP(LAMMPS *lmp) :
 PairDPDTstatOMP::~PairDPDTstatOMP()
 {
   if (random_thr) {
-    for (int i=1; i < comm->nthreads; ++i)
+    for (int i=1; i < nthreads; ++i)
       delete random_thr[i];
 
     delete[] random_thr;
@@ -59,16 +60,26 @@ void PairDPDTstatOMP::compute(int eflag, int vflag)
   } else evflag = vflag_fdotr = 0;
 
   const int nall = atom->nlocal + atom->nghost;
-  const int nthreads = comm->nthreads;
   const int inum = list->inum;
 
-  if (!random_thr)
+  // number of threads has changed. reallocate pool of pRNGs
+  if (nthreads != comm->nthreads) {
+    if (random_thr) {
+      for (int i=1; i < nthreads; ++i)
+        delete random_thr[i];
+
+      delete[] random_thr;
+    }
+
+    nthreads = comm->nthreads;
     random_thr = new RanMars*[nthreads];
+    for (int i=1; i < nthreads; ++i)
+        random_thr[i] = NULL;
 
     // to ensure full compatibility with the serial DPD style
-  // we use is random number generator instance for thread 0
+    // we use the serial random number generator instance for thread 0
     random_thr[0] = random;
-
+  }
 #if defined(_OPENMP)
 #pragma omp parallel default(none) shared(eflag,vflag)
 #endif
@@ -82,7 +93,7 @@ void PairDPDTstatOMP::compute(int eflag, int vflag)
 
     // generate a random number generator instance for
     // all threads != 0. make sure we use unique seeds.
-    if (random_thr && tid > 0)
+    if (random_thr && (tid > 0) && (random_thr[tid] == NULL))
       random_thr[tid] = new RanMars(Pair::lmp, seed + comm->me
                                     + comm->nprocs*tid);
 

src/USER-OMP/pair_dpd_tstat_omp.h

@@ -40,6 +40,7 @@ class PairDPDTstatOMP : public PairDPDTstat, public ThrOMP {
 
  protected:
   class RanMars **random_thr;
+  int nthreads;
 
  private:
   template <int EVFLAG, int EFLAG, int NEWTON_PAIR>

src/error.cpp

@@ -154,7 +154,7 @@ void Error::message(const char *file, int line, const char *str, int logflag)
    no abort, so insure all procs in world call, else will hang
 ------------------------------------------------------------------------- */
 
-void Error::done()
+void Error::done(int status)
 {
   MPI_Barrier(world);
 
@@ -163,5 +163,5 @@ void Error::done()
   if (logfile) fclose(logfile);
 
   MPI_Finalize();
-  exit(1);
+  exit(status);
 }

src/error.h

@@ -30,7 +30,7 @@ class Error : protected Pointers {
   void one(const char *, int, const char *);
   void warning(const char *, int, const char *, int = 1);
   void message(const char *, int, const char *, int = 1);
-  void done();
+  void done(int = 0); // 1 would be fully backwards compatible
 };
 
 }

src/input.cpp

@@ -1079,8 +1079,9 @@ void Input::python()
 
 void Input::quit()
 {
-  if (narg) error->all(FLERR,"Illegal quit command");
-  error->done();
+  if (narg == 0) error->done(0); // 1 would be fully backwards compatible
+  if (narg == 1) error->done(force->inumeric(FLERR,arg[0]));
+  error->all(FLERR,"Illegal quit command");
 }
 
 /* ---------------------------------------------------------------------- */

src/lammps.cpp

@@ -507,11 +507,11 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
   memory->destroy(pfirst);
   memory->destroy(plast);
 
-  // if helpflag set, print help and quit
+  // if helpflag set, print help and quit with "success" status
 
   if (helpflag) {
     if (universe->me == 0 && screen) help();
-    error->done();
+    error->done(0);
   }
 
   // if restartflag set, invoke 2 commands and quit
@@ -528,7 +528,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
       sprintf(&cmd[strlen(cmd)]," %s",arg[iarg]);
     strcat(cmd," noinit\n");
     input->one(cmd);
-    error->done();
+    error->done(0);
   }
 }