git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12814 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/KOKKOS/comm_kokkos.cpp

@@ -166,7 +166,6 @@ void CommKokkos::forward_comm_device(int dummy)
 {
   int n;
   MPI_Request request;
-  MPI_Status status;
   AtomVecKokkos *avec = (AtomVecKokkos *) atom->avec;
   double **x = atom->x;
   double *buf;
@@ -199,7 +198,7 @@ void CommKokkos::forward_comm_device(int dummy)
                    n,MPI_DOUBLE,sendproc[iswap],0,world);
         }
 
-        if (size_forward_recv[iswap]) MPI_Wait(&request,&status);
+        if (size_forward_recv[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
         atomKK->modified(ExecutionSpaceFromDevice<DeviceType>::
                          space,X_MASK);
       } else if (ghost_velocity) {
@@ -212,7 +211,7 @@ void CommKokkos::forward_comm_device(int dummy)
         n = avec->pack_comm_vel(sendnum[iswap],sendlist[iswap],
                                 buf_send,pbc_flag[iswap],pbc[iswap]);
         if (n) MPI_Send(buf_send,n,MPI_DOUBLE,sendproc[iswap],0,world);
-        if (size_forward_recv[iswap]) MPI_Wait(&request,&status);
+        if (size_forward_recv[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
         avec->unpack_comm_vel(recvnum[iswap],firstrecv[iswap],buf_recv);
       } else {
         if (size_forward_recv[iswap])
@@ -224,7 +223,7 @@ void CommKokkos::forward_comm_device(int dummy)
         if (n)
           MPI_Send(k_buf_send.view<DeviceType>().ptr_on_device(),n,
                    MPI_DOUBLE,sendproc[iswap],0,world);
-        if (size_forward_recv[iswap]) MPI_Wait(&request,&status);
+        if (size_forward_recv[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
         avec->unpack_comm_kokkos(recvnum[iswap],firstrecv[iswap],k_buf_recv);
       }
 
@@ -258,16 +257,16 @@ void CommKokkos::reverse_comm()
   atomKK->sync(Device,ALL_MASK);
 }
 
-void CommKokkos::forward_comm_fix(Fix *fix)
+void CommKokkos::forward_comm_fix(Fix *fix, int size)
 {
   k_sendlist.sync<LMPHostType>();
-  CommBrick::forward_comm_fix(fix);
+  CommBrick::forward_comm_fix(fix,size);
 }
 
-void CommKokkos::reverse_comm_fix(Fix *fix)
+void CommKokkos::reverse_comm_fix(Fix *fix, int size)
 {
   k_sendlist.sync<LMPHostType>();
-  CommBrick::reverse_comm_fix(fix);
+  CommBrick::reverse_comm_fix(fix, size);
 }
 
 void CommKokkos::forward_comm_compute(Compute *compute)
@@ -388,12 +387,11 @@ struct BuildExchangeListFunctor {
 template<class DeviceType>
 void CommKokkos::exchange_device()
 {
-  int i,m,nsend,nrecv,nrecv1,nrecv2,nlocal;
+  int i,nsend,nrecv,nrecv1,nrecv2,nlocal;
-  double lo,hi,value;
+  double lo,hi;
   double **x;
-  double *sublo,*subhi,*buf;
+  double *sublo,*subhi;
   MPI_Request request;
-  MPI_Status status;
   AtomVecKokkos *avec = (AtomVecKokkos *) atom->avec;
 
   // clear global->local map for owned and ghost atoms
@@ -496,7 +494,6 @@ void CommKokkos::exchange_device()
 
     if (procgrid[dim] == 1) {
       nrecv = nsend;
-      buf = buf_send;
       if (nrecv) {
         atom->nlocal=avec->
           unpack_exchange_kokkos(k_buf_send,nrecv,atom->nlocal,dim,lo,hi,
@@ -505,11 +502,11 @@ void CommKokkos::exchange_device()
       }
     } else {
       MPI_Sendrecv(&nsend,1,MPI_INT,procneigh[dim][0],0,
-                   &nrecv1,1,MPI_INT,procneigh[dim][1],0,world,&status);
+                   &nrecv1,1,MPI_INT,procneigh[dim][1],0,world,MPI_STATUS_IGNORE);
       nrecv = nrecv1;
       if (procgrid[dim] > 2) {
         MPI_Sendrecv(&nsend,1,MPI_INT,procneigh[dim][1],0,
-                     &nrecv2,1,MPI_INT,procneigh[dim][0],0,world,&status);
+                     &nrecv2,1,MPI_INT,procneigh[dim][0],0,world,MPI_STATUS_IGNORE);
         nrecv += nrecv2;
       }
       if (nrecv > maxrecv) grow_recv_kokkos(nrecv);
@@ -519,7 +516,7 @@ void CommKokkos::exchange_device()
                 world,&request);
       MPI_Send(k_buf_send.view<DeviceType>().ptr_on_device(),nsend,
                MPI_DOUBLE,procneigh[dim][0],0,world);
-      MPI_Wait(&request,&status);
+      MPI_Wait(&request,MPI_STATUS_IGNORE);
 
       if (procgrid[dim] > 2) {
         MPI_Irecv(k_buf_recv.view<DeviceType>().ptr_on_device()+nrecv1,
@@ -527,10 +524,9 @@ void CommKokkos::exchange_device()
                   world,&request);
         MPI_Send(k_buf_send.view<DeviceType>().ptr_on_device(),nsend,
                  MPI_DOUBLE,procneigh[dim][1],0,world);
-        MPI_Wait(&request,&status);
+        MPI_Wait(&request,MPI_STATUS_IGNORE);
       }
 
-      buf = buf_recv;
       if (nrecv) {
         atom->nlocal = avec->
           unpack_exchange_kokkos(k_buf_recv,nrecv,atom->nlocal,dim,lo,hi,
@@ -643,7 +639,6 @@ void CommKokkos::borders_device() {
   double **x;
   double *buf,*mlo,*mhi;
   MPI_Request request;
-  MPI_Status status;
   AtomVecKokkos *avec = (AtomVecKokkos *) atom->avec;
 
   ExecutionSpace exec_space = ExecutionSpaceFromDevice<DeviceType>::space;
@@ -799,14 +794,14 @@ void CommKokkos::borders_device() {
 
       if (sendproc[iswap] != me) {
         MPI_Sendrecv(&nsend,1,MPI_INT,sendproc[iswap],0,
-                     &nrecv,1,MPI_INT,recvproc[iswap],0,world,&status);
+                     &nrecv,1,MPI_INT,recvproc[iswap],0,world,MPI_STATUS_IGNORE);
         if (nrecv*size_border > maxrecv) grow_recv_kokkos(nrecv*size_border);
         if (nrecv) MPI_Irecv(k_buf_recv.view<DeviceType>().ptr_on_device(),
                              nrecv*size_border,MPI_DOUBLE,
                              recvproc[iswap],0,world,&request);
         if (n) MPI_Send(k_buf_send.view<DeviceType>().ptr_on_device(),n,
                         MPI_DOUBLE,sendproc[iswap],0,world);
-        if (nrecv) MPI_Wait(&request,&status);
+        if (nrecv) MPI_Wait(&request,MPI_STATUS_IGNORE);
         buf = buf_recv;
       } else {
         nrecv = nsend;

src/KOKKOS/comm_kokkos.h

@@ -39,8 +39,8 @@ class CommKokkos : public CommBrick {
 
   void forward_comm_pair(class Pair *);    // forward comm from a Pair
   void reverse_comm_pair(class Pair *);    // reverse comm from a Pair
-  void forward_comm_fix(class Fix *);      // forward comm from a Fix
+  void forward_comm_fix(class Fix *, int size=0);      // forward comm from a Fix
-  void reverse_comm_fix(class Fix *);      // reverse comm from a Fix
+  void reverse_comm_fix(class Fix *, int size=0);      // reverse comm from a Fix
   void forward_comm_compute(class Compute *);  // forward from a Compute
   void reverse_comm_compute(class Compute *);  // reverse from a Compute
   void forward_comm_dump(class Dump *);    // forward comm from a Dump

src/KOKKOS/pair_coul_cut_kokkos.cpp

@@ -80,7 +80,6 @@ void PairCoulCutKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   if (neighflag == FULL || neighflag == FULLCLUSTER) no_virial_fdotr_compute = 1;
 
-  double ecoul = 0.0;
   if (eflag || vflag) ev_setup(eflag,vflag);
   else evflag = vflag_fdotr = 0;
 

src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp

@@ -89,8 +89,6 @@ void PairLJCutCoulCutKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   if (neighflag == FULL || neighflag == FULLCLUSTER) no_virial_fdotr_compute = 1;
 
-  double evdwl = 0.0;
-  double ecoul = 0.0;
   if (eflag || vflag) ev_setup(eflag,vflag);
   else evflag = vflag_fdotr = 0;
 

src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp

@@ -59,7 +59,7 @@ PairLJCutCoulLongKokkos<DeviceType>::PairLJCutCoulLongKokkos(LAMMPS *lmp):PairLJ
   datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
   cutsq = NULL;
   cut_ljsq = NULL;
-  cut_coulsq = NULL;
+  cut_coulsq = 0.0;
 
 }
 
@@ -97,8 +97,6 @@ void PairLJCutCoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   if (neighflag == FULL || neighflag == FULLCLUSTER) no_virial_fdotr_compute = 1;
 
-  double evdwl = 0.0;
-  double ecoul = 0.0;
   if (eflag || vflag) ev_setup(eflag,vflag);
   else evflag = vflag_fdotr = 0;
 

src/KOKKOS/pair_lj_cut_kokkos.cpp

@@ -85,7 +85,6 @@ void PairLJCutKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   if (neighflag == FULL || neighflag == FULLCLUSTER) no_virial_fdotr_compute = 1;
 
-  double evdwl = 0.0;
   if (eflag || vflag) ev_setup(eflag,vflag);
   else evflag = vflag_fdotr = 0;
 

src/KOKKOS/pair_table_kokkos.cpp

@@ -98,7 +98,6 @@ void PairTableKokkos<DeviceType>::compute_style(int eflag_in, int vflag_in)
 
   if (neighflag == FULL || neighflag == FULLCLUSTER) no_virial_fdotr_compute = 1;
 
-  double evdwl = 0.0;
   if (eflag || vflag) ev_setup(eflag,vflag);
   else evflag = vflag_fdotr = 0;
 

src/KSPACE/gridcomm.cpp

@@ -146,37 +146,37 @@ void GridComm::ghost_notify()
   int nplanes = inxlo - outxlo;
   if (procxlo != me)
       MPI_Sendrecv(&nplanes,1,MPI_INT,procxlo,0,
-                   &ghostxhi,1,MPI_INT,procxhi,0,gridcomm,&status);
+                   &ghostxhi,1,MPI_INT,procxhi,0,gridcomm,MPI_STATUS_IGNORE);
   else ghostxhi = nplanes;
 
   nplanes = outxhi - inxhi;
   if (procxhi != me)
       MPI_Sendrecv(&nplanes,1,MPI_INT,procxhi,0,
-                   &ghostxlo,1,MPI_INT,procxlo,0,gridcomm,&status);
+                   &ghostxlo,1,MPI_INT,procxlo,0,gridcomm,MPI_STATUS_IGNORE);
   else ghostxlo = nplanes;
 
   nplanes = inylo - outylo;
   if (procylo != me)
     MPI_Sendrecv(&nplanes,1,MPI_INT,procylo,0,
-                 &ghostyhi,1,MPI_INT,procyhi,0,gridcomm,&status);
+                 &ghostyhi,1,MPI_INT,procyhi,0,gridcomm,MPI_STATUS_IGNORE);
   else ghostyhi = nplanes;
 
   nplanes = outyhi - inyhi;
   if (procyhi != me)
     MPI_Sendrecv(&nplanes,1,MPI_INT,procyhi,0,
-                 &ghostylo,1,MPI_INT,procylo,0,gridcomm,&status);
+                 &ghostylo,1,MPI_INT,procylo,0,gridcomm,MPI_STATUS_IGNORE);
   else ghostylo = nplanes;
 
   nplanes = inzlo - outzlo;
   if (proczlo != me)
     MPI_Sendrecv(&nplanes,1,MPI_INT,proczlo,0,
-                 &ghostzhi,1,MPI_INT,proczhi,0,gridcomm,&status);
+                 &ghostzhi,1,MPI_INT,proczhi,0,gridcomm,MPI_STATUS_IGNORE);
   else ghostzhi = nplanes;
 
   nplanes = outzhi - inzhi;
   if (proczhi != me)
     MPI_Sendrecv(&nplanes,1,MPI_INT,proczhi,0,
-                 &ghostzlo,1,MPI_INT,proczlo,0,gridcomm,&status);
+                 &ghostzlo,1,MPI_INT,proczlo,0,gridcomm,MPI_STATUS_IGNORE);
   else ghostzlo = nplanes;
 }
 
@@ -243,7 +243,7 @@ void GridComm::setup()
 
     if (procxlo != me)
       MPI_Sendrecv(&sendplanes,1,MPI_INT,procxlo,0,
-                   &recvplanes,1,MPI_INT,procxhi,0,gridcomm,&status);
+                   &recvplanes,1,MPI_INT,procxhi,0,gridcomm,MPI_STATUS_IGNORE);
     else recvplanes = sendplanes;
 
     swap[nswap].nunpack = 
@@ -285,7 +285,7 @@ void GridComm::setup()
 
     if (procxhi != me)
       MPI_Sendrecv(&sendplanes,1,MPI_INT,procxhi,0,
-                   &recvplanes,1,MPI_INT,procxlo,0,gridcomm,&status);
+                   &recvplanes,1,MPI_INT,procxlo,0,gridcomm,MPI_STATUS_IGNORE);
     else recvplanes = sendplanes;
 
     swap[nswap].nunpack = 
@@ -327,7 +327,7 @@ void GridComm::setup()
 
     if (procylo != me)
       MPI_Sendrecv(&sendplanes,1,MPI_INT,procylo,0,
-                   &recvplanes,1,MPI_INT,procyhi,0,gridcomm,&status);
+                   &recvplanes,1,MPI_INT,procyhi,0,gridcomm,MPI_STATUS_IGNORE);
     else recvplanes = sendplanes;
 
     swap[nswap].nunpack = 
@@ -369,7 +369,7 @@ void GridComm::setup()
 
     if (procyhi != me)
       MPI_Sendrecv(&sendplanes,1,MPI_INT,procyhi,0,
-                   &recvplanes,1,MPI_INT,procylo,0,gridcomm,&status);
+                   &recvplanes,1,MPI_INT,procylo,0,gridcomm,MPI_STATUS_IGNORE);
     else recvplanes = sendplanes;
 
     swap[nswap].nunpack = 
@@ -411,7 +411,7 @@ void GridComm::setup()
 
     if (proczlo != me)
       MPI_Sendrecv(&sendplanes,1,MPI_INT,proczlo,0,
-                   &recvplanes,1,MPI_INT,proczhi,0,gridcomm,&status);
+                   &recvplanes,1,MPI_INT,proczhi,0,gridcomm,MPI_STATUS_IGNORE);
     else recvplanes = sendplanes;
 
     swap[nswap].nunpack = 
@@ -453,7 +453,7 @@ void GridComm::setup()
 
     if (proczhi != me)
       MPI_Sendrecv(&sendplanes,1,MPI_INT,proczhi,0,
-                   &recvplanes,1,MPI_INT,proczlo,0,gridcomm,&status);
+                   &recvplanes,1,MPI_INT,proczlo,0,gridcomm,MPI_STATUS_IGNORE);
     else recvplanes = sendplanes;
 
     swap[nswap].nunpack = 
@@ -500,7 +500,7 @@ void GridComm::forward_comm(KSpace *kspace, int which)
                 swap[m].recvproc,0,gridcomm,&request);
       MPI_Send(buf1,nforward*swap[m].npack,MPI_FFT_SCALAR,
                swap[m].sendproc,0,gridcomm);
-      MPI_Wait(&request,&status);
+      MPI_Wait(&request,MPI_STATUS_IGNORE);
     }
     
     kspace->unpack_forward(which,buf2,swap[m].nunpack,swap[m].unpacklist);
@@ -525,7 +525,7 @@ void GridComm::reverse_comm(KSpace *kspace, int which)
                 swap[m].sendproc,0,gridcomm,&request);
       MPI_Send(buf1,nreverse*swap[m].nunpack,MPI_FFT_SCALAR,
                swap[m].recvproc,0,gridcomm);
-      MPI_Wait(&request,&status);
+      MPI_Wait(&request,MPI_STATUS_IGNORE);
     }
     
     kspace->unpack_reverse(which,buf2,swap[m].npack,swap[m].packlist);

src/KSPACE/gridcomm.h

@@ -50,7 +50,6 @@ class GridComm : protected Pointers {
   int nforward,nreverse;
   MPI_Comm gridcomm;
   MPI_Request request;
-  MPI_Status status;
 
   // in = inclusive indices of 3d grid chunk that I own
   // out = inclusive indices of 3d grid chunk I own plus ghosts I use

src/KSPACE/pair_lj_long_tip4p_long.cpp

@@ -1580,10 +1580,16 @@ void *PairLJLongTIP4PLong::extract(const char *str, int &dim)
     &mix_flag, &cut_lj_global, NULL};
   int i;
 
-  for (i=0; ids[i]&&strcmp(ids[i], str); ++i);
+  i=0;
-  if (i <= 2) dim = 2;
+  while (ids[i] != NULL) {
-  else dim = 0;
+    if (i <=2) dim = 2;
-  return ptrs[i];
+    else dim = 0;
+
+    if (strcmp(ids[i],str) == 0)
+      return ptrs[i];
+ 
+    ++i;
+  }
   return NULL;
 }
 

src/KSPACE/remap.cpp

@@ -65,7 +65,6 @@ void remap_3d(FFT_SCALAR *in, FFT_SCALAR *out, FFT_SCALAR *buf,
   // use point-to-point communication
 
   if (!plan->usecollective) { 
-    MPI_Status status;
     int i,isend,irecv;
     FFT_SCALAR *scratch;
 
@@ -105,7 +104,7 @@ void remap_3d(FFT_SCALAR *in, FFT_SCALAR *out, FFT_SCALAR *buf,
     // unpack all messages from scratch -> out
 
     for (i = 0; i < plan->nrecv; i++) {
-      MPI_Waitany(plan->nrecv,plan->request,&irecv,&status);
+      MPI_Waitany(plan->nrecv,plan->request,&irecv,MPI_STATUS_IGNORE);
       plan->unpack(&scratch[plan->recv_bufloc[irecv]],
                    &out[plan->recv_offset[irecv]],&plan->unpackplan[irecv]);
     }

src/MANYBODY/pair_comb.cpp

@@ -127,7 +127,7 @@ void PairComb::compute(int eflag, int vflag)
   int i,j,k,ii,jj,kk,inum,jnum,iparam_i;
   int itype,jtype,ktype,iparam_ij,iparam_ijk;
   tagint itag,jtag;
-  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
   double rsq,rsq1,rsq2;
   double delr1[3],delr2[3],fi[3],fj[3],fk[3];
   double zeta_ij,prefactor;
@@ -141,7 +141,7 @@ void PairComb::compute(int eflag, int vflag)
   double vionij,fvionij,sr1,sr2,sr3,Eov,Fov;
   int sht_jnum, *sht_jlist, nj;
 
-  evdwl = ecoul = 0.0;
+  evdwl = 0.0;
   if (eflag || vflag) ev_setup(eflag,vflag);
   else evflag = vflag_fdotr = vflag_atom = 0;
 
@@ -1637,7 +1637,7 @@ double PairComb::yasu_char(double *qf_fix, int &igroup)
   double xtmp,ytmp,ztmp;
   double rsq1,delr1[3];
   int *ilist,*jlist,*numneigh,**firstneigh;
-  double iq,jq,fqi,fqj,fqij,fqjj;
+  double iq,jq,fqi,fqij,fqjj;
   double potal,fac11,fac11e,sr1,sr2,sr3;
   int mr1,mr2,mr3,inty,nj;
 
@@ -1672,7 +1672,7 @@ double PairComb::yasu_char(double *qf_fix, int &igroup)
 
   // loop over full neighbor list of my atoms
 
-  fqi = fqj = fqij = fqjj = 0.0;
+  fqi = fqij = fqjj = 0.0;
 
   for (ii = 0; ii < inum; ii ++) {
     i = ilist[ii];
@@ -1871,9 +1871,9 @@ void PairComb::qfo_short(Param *param, int i, int j, double rsq,
                          double iq, double jq, double &fqij, double &fqjj)
 {
   double r,tmp_fc,tmp_exp1,tmp_exp2;
-  double bigA,Asi,Asj,vrcs;
+  double Asi,Asj,vrcs;
   double romi = param->addrep,rrcs = param->bigr + param->bigd;
-  double qi,qj,Di,Dj,bigB,Bsi,Bsj;
+  double qi,qj,Di,Dj,Bsi,Bsj;
   double QUchi,QOchi,QUchj,QOchj,YYDiqp,YYDjqp;
   double YYAsiqp,YYAsjqp,YYBsiqp,YYBsjqp;
   double caj,cbj,bij,cfqr,cfqs;
@@ -1883,7 +1883,7 @@ void PairComb::qfo_short(Param *param, int i, int j, double rsq,
   double rslp,rslp2,rslp4,arr1,arr2,fc2j,fc3j;
 
   qi = iq; qj = jq; r = sqrt(rsq);
-  Di = Dj = Asi = Asj = bigA = Bsi = Bsj = bigB = 0.0;
+  Di = Dj = Asi = Asj = Bsi = Bsj = 0.0;
   QUchi = QOchi = QUchj = QOchj = YYDiqp = YYDjqp =0.0;
   YYAsiqp = YYAsjqp = YYBsiqp = YYBsjqp = 0.0;
   caj = cbj = vrcs = cfqr = cfqs = 0.0;

src/MANYBODY/pair_comb3.cpp

@@ -955,7 +955,7 @@ void PairComb3::compute(int eflag, int vflag)
   int sht_jnum,*sht_jlist,sht_lnum,*sht_llist;
   int sht_mnum,*sht_mlist,sht_pnum,*sht_plist;
   int *ilist,*jlist,*numneigh,**firstneigh,mr1,mr2,mr3,inty,nj;
-  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
   double rsq,rsq1,rsq2,rsq3,iq,jq,yaself;
   double eng_tmp,vionij,fvionij,sr1,sr2,sr3; 
   double zeta_ij,prefac_ij1,prefac_ij2,prefac_ij3,prefac_ij4,prefac_ij5;
@@ -986,7 +986,7 @@ void PairComb3::compute(int eflag, int vflag)
   double delrl[3], delrm[3], delrp[3], ddprx[3], srmu; 
   double zet_addi,zet_addj;
 
-  evdwl = ecoul = eng_tmp = 0.0;
+  evdwl = eng_tmp = 0.0;
 
   if (eflag || vflag) ev_setup(eflag,vflag);
   else evflag = vflag_fdotr = vflag_atom = 0;
@@ -1953,7 +1953,7 @@ double PairComb3::self(Param *param, double qi)
 void PairComb3::comb_fa(double r, Param *parami, Param *paramj, double iq, 
 	double jq, double &att_eng, double &att_force)
 {
-  double bigB,Bsi,FBsi;
+  double Bsi;
   double qi,qj,Di,Dj;
   double AlfDiAlfDj, YYBn, YYBj;
   double alfij1= parami->alpha1;
@@ -1965,7 +1965,7 @@ void PairComb3::comb_fa(double r, Param *parami, Param *paramj, double iq,
   if (r > parami->bigr + parami->bigd) Bsi = 0.0;
 
   qi = iq; qj = jq;
-  Di = Dj = Bsi = FBsi = bigB = 0.0;
+  Di = Dj = Bsi = 0.0;
   Di = parami->DU + pow(fabs(parami->bD*(parami->QU-qi)),parami->nD);
   Dj = paramj->DU + pow(fabs(paramj->bD*(paramj->QU-qj)),paramj->nD);
   YYBn = (parami->aB-fabs(pow(parami->bB*(qi-parami->Qo),10)));
@@ -3265,7 +3265,7 @@ double PairComb3::combqeq(double *qf_fix, int &igroup)
   int *ilist,*jlist,*numneigh,**firstneigh;
   int mr1,mr2,mr3,inty,nj;
   double xtmp,ytmp,ztmp,rsq1,delrj[3];
-  double iq,jq,fqi,fqj,fqij,fqji,sr1,sr2,sr3;
+  double iq,jq,fqi,fqij,fqji,sr1,sr2,sr3;
   double potal,fac11,fac11e;
   int sht_jnum,*sht_jlist;
   tagint itag, jtag;
@@ -3300,7 +3300,7 @@ double PairComb3::combqeq(double *qf_fix, int &igroup)
 
   // loop over full neighbor list of my atoms
 
-  fqi = fqj = fqij = fqji = 0.0;
+  fqi = fqij = fqji = 0.0;
 
   for (ii = 0; ii < inum; ii ++) {
     i = ilist[ii];

src/MISC/fix_thermal_conductivity.cpp

@@ -144,7 +144,6 @@ void FixThermalConductivity::end_of_step()
 {
   int i,j,m,insert;
   double coord,ke;
-  MPI_Status status;
   struct {
     double value;
     int proc;
@@ -283,7 +282,7 @@ void FixThermalConductivity::end_of_step()
       if (rmass) sbuf[3] = rmass[j];
       else sbuf[3] = mass[type[j]];
       MPI_Sendrecv(sbuf,4,MPI_DOUBLE,all[1].proc,0,
-                   rbuf,4,MPI_DOUBLE,all[1].proc,0,world,&status);
+                   rbuf,4,MPI_DOUBLE,all[1].proc,0,world,MPI_STATUS_IGNORE);
       vcm[0] = (sbuf[3]*sbuf[0] + rbuf[3]*rbuf[0]) / (sbuf[3] + rbuf[3]);
       vcm[1] = (sbuf[3]*sbuf[1] + rbuf[3]*rbuf[1]) / (sbuf[3] + rbuf[3]);
       vcm[2] = (sbuf[3]*sbuf[2] + rbuf[3]*rbuf[2]) / (sbuf[3] + rbuf[3]);
@@ -302,7 +301,7 @@ void FixThermalConductivity::end_of_step()
       if (rmass) sbuf[3] = rmass[j];
       else sbuf[3] = mass[type[j]];
       MPI_Sendrecv(sbuf,4,MPI_DOUBLE,all[0].proc,0,
-                   rbuf,4,MPI_DOUBLE,all[0].proc,0,world,&status);
+                   rbuf,4,MPI_DOUBLE,all[0].proc,0,world,MPI_STATUS_IGNORE);
       vcm[0] = (sbuf[3]*sbuf[0] + rbuf[3]*rbuf[0]) / (sbuf[3] + rbuf[3]);
       vcm[1] = (sbuf[3]*sbuf[1] + rbuf[3]*rbuf[1]) / (sbuf[3] + rbuf[3]);
       vcm[2] = (sbuf[3]*sbuf[2] + rbuf[3]*rbuf[2]) / (sbuf[3] + rbuf[3]);

src/MISC/fix_viscosity.cpp

@@ -154,7 +154,6 @@ void FixViscosity::end_of_step()
 {
   int i,m,insert;
   double coord,delta;
-  MPI_Status status;
   struct {
     double value;
     int proc;
@@ -276,7 +275,7 @@ void FixViscosity::end_of_step()
       if (rmass) sbuf[1] = rmass[ipos];
       else sbuf[1] = mass[type[ipos]];
       MPI_Sendrecv(sbuf,2,MPI_DOUBLE,all[1].proc,0,
-                   rbuf,2,MPI_DOUBLE,all[1].proc,0,world,&status);
+                   rbuf,2,MPI_DOUBLE,all[1].proc,0,world,MPI_STATUS_IGNORE);
       vcm = (sbuf[1]*sbuf[0] + rbuf[1]*rbuf[0]) / (sbuf[1] + rbuf[1]);
       v[ipos][vdim] = 2.0 * vcm - sbuf[0];
       pswap += sbuf[1] * (vcm - sbuf[0]);
@@ -287,7 +286,7 @@ void FixViscosity::end_of_step()
       if (rmass) sbuf[1] = rmass[ineg];
       else sbuf[1] = mass[type[ineg]];
       MPI_Sendrecv(sbuf,2,MPI_DOUBLE,all[0].proc,0,
-                   rbuf,2,MPI_DOUBLE,all[0].proc,0,world,&status);
+                   rbuf,2,MPI_DOUBLE,all[0].proc,0,world,MPI_STATUS_IGNORE);
       vcm = (sbuf[1]*sbuf[0] + rbuf[1]*rbuf[0]) / (sbuf[1] + rbuf[1]);
       v[ineg][vdim] = 2.0 * vcm - sbuf[0];
       pswap -= sbuf[1] * (vcm - sbuf[0]);

src/MPIIO/dump_atom_mpiio.cpp

@@ -275,8 +275,6 @@ void DumpAtomMPIIO::write_header(bigint ndump)
 
 void DumpAtomMPIIO::header_binary(bigint ndump)
 {
-  MPI_Status mpiStatus;
-
   if (performEstimate) {
 
     headerBuffer = (char *) malloc((2*sizeof(bigint)) + (9*sizeof(int)) + (6*sizeof(double)));
@@ -320,7 +318,7 @@ void DumpAtomMPIIO::header_binary(bigint ndump)
   }
   else { // write data
     if (me == 0)
-      MPI_File_write_at(mpifh,mpifo,headerBuffer,headerSize,MPI_BYTE,&mpiStatus);
+      MPI_File_write_at(mpifh,mpifo,headerBuffer,headerSize,MPI_BYTE,MPI_STATUS_IGNORE);
     mpifo += headerSize;
     free(headerBuffer);
   }
@@ -330,8 +328,6 @@ void DumpAtomMPIIO::header_binary(bigint ndump)
 
 void DumpAtomMPIIO::header_binary_triclinic(bigint ndump)
 {
-  MPI_Status mpiStatus;
-
   if (performEstimate) {
 
     headerBuffer = (char *) malloc((2*sizeof(bigint)) + (9*sizeof(int)) + (6*sizeof(double)));
@@ -386,7 +382,7 @@ void DumpAtomMPIIO::header_binary_triclinic(bigint ndump)
   else { // write data
 
     if (me == 0)
-      MPI_File_write_at(mpifh,mpifo,headerBuffer,headerSize,MPI_BYTE,&mpiStatus);
+      MPI_File_write_at(mpifh,mpifo,headerBuffer,headerSize,MPI_BYTE,MPI_STATUS_IGNORE);
     mpifo += headerSize;
     free(headerBuffer);
   }
@@ -396,8 +392,6 @@ void DumpAtomMPIIO::header_binary_triclinic(bigint ndump)
 
 void DumpAtomMPIIO::header_item(bigint ndump)
 {
-  MPI_Status mpiStatus;
-
   if (performEstimate) {
 
     headerBuffer = (char *) malloc(MAX_TEXT_HEADER_SIZE);
@@ -416,7 +410,7 @@ void DumpAtomMPIIO::header_item(bigint ndump)
   else { // write data
 
     if (me == 0)
-      MPI_File_write_at(mpifh,mpifo,headerBuffer,headerSize,MPI_CHAR,&mpiStatus);
+      MPI_File_write_at(mpifh,mpifo,headerBuffer,headerSize,MPI_CHAR,MPI_STATUS_IGNORE);
     mpifo += headerSize;
     free(headerBuffer);
   }
@@ -426,9 +420,6 @@ void DumpAtomMPIIO::header_item(bigint ndump)
 
 void DumpAtomMPIIO::header_item_triclinic(bigint ndump)
 {
-
-  MPI_Status mpiStatus;
-
   if (performEstimate) {
 
     headerBuffer = (char *) malloc(MAX_TEXT_HEADER_SIZE);
@@ -447,7 +438,7 @@ void DumpAtomMPIIO::header_item_triclinic(bigint ndump)
   else { // write data
 
     if (me == 0)
-      MPI_File_write_at(mpifh,mpifo,headerBuffer,headerSize,MPI_CHAR,&mpiStatus);
+      MPI_File_write_at(mpifh,mpifo,headerBuffer,headerSize,MPI_CHAR,MPI_STATUS_IGNORE);
     mpifo += headerSize;
     free(headerBuffer);
   }
@@ -465,7 +456,6 @@ void DumpAtomMPIIO::write_data(int n, double *mybuf)
 
 void DumpAtomMPIIO::write_binary(int n, double *mybuf)
 {
-  MPI_Status mpiStatus;
   n *= size_one;
 
   if (performEstimate) {
@@ -483,7 +473,7 @@ void DumpAtomMPIIO::write_binary(int n, double *mybuf)
     memory->create(bufWithSize,byteBufSize,"dump:bufWithSize");
     memcpy(bufWithSize,(char*)(&n),sizeof(int));
     memcpy(&((char*)bufWithSize)[sizeof(int)],mybuf,(n*sizeof(double)));
-    MPI_File_write_at_all(mpifh,mpifo+offsetFromHeader,bufWithSize,byteBufSize,MPI_BYTE,&mpiStatus);
+    MPI_File_write_at_all(mpifh,mpifo+offsetFromHeader,bufWithSize,byteBufSize,MPI_BYTE,MPI_STATUS_IGNORE);
     memory->destroy(bufWithSize);
 
     if (flush_flag)
@@ -495,8 +485,6 @@ void DumpAtomMPIIO::write_binary(int n, double *mybuf)
 
 void DumpAtomMPIIO::write_string(int n, double *mybuf)
 {
-  MPI_Status mpiStatus;
-
   if (performEstimate) {
 
 #if defined(_OPENMP)
@@ -516,7 +504,7 @@ void DumpAtomMPIIO::write_string(int n, double *mybuf)
     offsetFromHeader = ((incPrefix-bigintNsme)*sizeof(char));
   }
   else {
-    MPI_File_write_at_all(mpifh,mpifo+offsetFromHeader,sbuf,nsme,MPI_CHAR,&mpiStatus);
+    MPI_File_write_at_all(mpifh,mpifo+offsetFromHeader,sbuf,nsme,MPI_CHAR,MPI_STATUS_IGNORE);
     if (flush_flag)
       MPI_File_sync(mpifh);
   }

src/MPIIO/dump_cfg_mpiio.cpp

@@ -279,8 +279,6 @@ void DumpCFGMPIIO::write_header(bigint n)
   // for unwrapped coords, set to UNWRAPEXPAND (10.0)
   //   so molecules are not split across periodic box boundaries
 
-  MPI_Status mpiStatus;
-
   if (performEstimate) {
 
     headerBuffer = (char *) malloc(MAX_TEXT_HEADER_SIZE);
@@ -313,7 +311,7 @@ void DumpCFGMPIIO::write_header(bigint n)
   else { // write data
 
     if (me == 0)
-      MPI_File_write_at(mpifh,mpifo,headerBuffer,headerSize,MPI_CHAR,&mpiStatus);
+      MPI_File_write_at(mpifh,mpifo,headerBuffer,headerSize,MPI_CHAR,MPI_STATUS_IGNORE);
     mpifo += headerSize;
     free(headerBuffer);
   }
@@ -329,7 +327,6 @@ void DumpCFGMPIIO::write_header(bigint n)
 int DumpCFGMPIIO::convert_string_omp(int n, double *mybuf)
 {
 
-  MPI_Status mpiStatus;
   char **mpifh_buffer_line_per_thread;
   int mpifhStringCount;
   int *mpifhStringCountPerThread, *bufOffset, *bufRange, *bufLength;
@@ -483,8 +480,6 @@ void DumpCFGMPIIO::write_data(int n, double *mybuf)
 
 void DumpCFGMPIIO::write_string(int n, double *mybuf)
 {
-  MPI_Status mpiStatus;
-
   if (performEstimate) {
 
 #if defined(_OPENMP)
@@ -504,7 +499,7 @@ void DumpCFGMPIIO::write_string(int n, double *mybuf)
     offsetFromHeader = ((incPrefix-bigintNsme)*sizeof(char));
   }
   else {
-    MPI_File_write_at_all(mpifh,mpifo+offsetFromHeader,sbuf,nsme,MPI_CHAR,&mpiStatus);
+    MPI_File_write_at_all(mpifh,mpifo+offsetFromHeader,sbuf,nsme,MPI_CHAR,MPI_STATUS_IGNORE);
     if (flush_flag)
       MPI_File_sync(mpifh);
   }

src/MPIIO/dump_cfg_mpiio.h

@@ -1,4 +1,4 @@
-/* ----------------------------------------------------------------------
+/* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    http://lammps.sandia.gov, Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov

src/MPIIO/dump_custom_mpiio.cpp

@@ -319,8 +319,6 @@ void DumpCustomMPIIO::write_header(bigint ndump)
 
 void DumpCustomMPIIO::header_binary(bigint ndump)
 {
-  MPI_Status mpiStatus;
-
   if (performEstimate) {
 
     headerBuffer = (char *) malloc((2*sizeof(bigint)) + (9*sizeof(int)) + (6*sizeof(double)));
@@ -364,7 +362,7 @@ void DumpCustomMPIIO::header_binary(bigint ndump)
   }
   else { // write data
     if (me == 0)
-      MPI_File_write_at(mpifh,mpifo,headerBuffer,headerSize,MPI_BYTE,&mpiStatus);
+      MPI_File_write_at(mpifh,mpifo,headerBuffer,headerSize,MPI_BYTE,MPI_STATUS_IGNORE);
     mpifo += headerSize;
     free(headerBuffer);
   }
@@ -374,8 +372,6 @@ void DumpCustomMPIIO::header_binary(bigint ndump)
 
 void DumpCustomMPIIO::header_binary_triclinic(bigint ndump)
 {
-  MPI_Status mpiStatus;
-
   if (performEstimate) {
 
     headerBuffer = (char *) malloc((2*sizeof(bigint)) + (9*sizeof(int)) + (6*sizeof(double)));
@@ -430,7 +426,7 @@ void DumpCustomMPIIO::header_binary_triclinic(bigint ndump)
   else { // write data
 
     if (me == 0)
-      MPI_File_write_at(mpifh,mpifo,headerBuffer,headerSize,MPI_BYTE,&mpiStatus);
+      MPI_File_write_at(mpifh,mpifo,headerBuffer,headerSize,MPI_BYTE,MPI_STATUS_IGNORE);
     mpifo += headerSize;
     free(headerBuffer);
   }
@@ -440,8 +436,6 @@ void DumpCustomMPIIO::header_binary_triclinic(bigint ndump)
 
 void DumpCustomMPIIO::header_item(bigint ndump)
 {
-  MPI_Status mpiStatus;
-
   if (performEstimate) {
 
     headerBuffer = (char *) malloc(MAX_TEXT_HEADER_SIZE);
@@ -460,7 +454,7 @@ void DumpCustomMPIIO::header_item(bigint ndump)
   else { // write data
 
     if (me == 0)
-      MPI_File_write_at(mpifh,mpifo,headerBuffer,headerSize,MPI_CHAR,&mpiStatus);
+      MPI_File_write_at(mpifh,mpifo,headerBuffer,headerSize,MPI_CHAR,MPI_STATUS_IGNORE);
     mpifo += headerSize;
     free(headerBuffer);
   }
@@ -470,8 +464,6 @@ void DumpCustomMPIIO::header_item(bigint ndump)
 
 void DumpCustomMPIIO::header_item_triclinic(bigint ndump)
 {
-  MPI_Status mpiStatus;
-
   if (performEstimate) {
 
     headerBuffer = (char *) malloc(MAX_TEXT_HEADER_SIZE);
@@ -490,7 +482,7 @@ void DumpCustomMPIIO::header_item_triclinic(bigint ndump)
   else { // write data
 
     if (me == 0)
-      MPI_File_write_at(mpifh,mpifo,headerBuffer,headerSize,MPI_CHAR,&mpiStatus);
+      MPI_File_write_at(mpifh,mpifo,headerBuffer,headerSize,MPI_CHAR,MPI_STATUS_IGNORE);
     mpifo += headerSize;
     free(headerBuffer);
   }
@@ -507,7 +499,6 @@ void DumpCustomMPIIO::write_data(int n, double *mybuf)
 
 void DumpCustomMPIIO::write_binary(int n, double *mybuf)
 {
-  MPI_Status mpiStatus;
   n *= size_one;
 
   if (performEstimate) {
@@ -525,7 +516,7 @@ void DumpCustomMPIIO::write_binary(int n, double *mybuf)
     memory->create(bufWithSize,byteBufSize,"dump:bufWithSize");
     memcpy(bufWithSize,(char*)(&n),sizeof(int));
     memcpy(&((char*)bufWithSize)[sizeof(int)],mybuf,(n*sizeof(double)));
-    MPI_File_write_at_all(mpifh,mpifo+offsetFromHeader,bufWithSize,byteBufSize,MPI_BYTE,&mpiStatus);
+    MPI_File_write_at_all(mpifh,mpifo+offsetFromHeader,bufWithSize,byteBufSize,MPI_BYTE,MPI_STATUS_IGNORE);
     memory->destroy(bufWithSize);
 
     if (flush_flag)
@@ -537,8 +528,6 @@ void DumpCustomMPIIO::write_binary(int n, double *mybuf)
 
 void DumpCustomMPIIO::write_string(int n, double *mybuf)
 {
-  MPI_Status mpiStatus;
-
   if (performEstimate) {
 
 #if defined(_OPENMP)
@@ -558,7 +547,7 @@ void DumpCustomMPIIO::write_string(int n, double *mybuf)
     offsetFromHeader = ((incPrefix-bigintNsme)*sizeof(char));
   }
   else {
-    MPI_File_write_at_all(mpifh,mpifo+offsetFromHeader,sbuf,nsme,MPI_CHAR,&mpiStatus);
+    MPI_File_write_at_all(mpifh,mpifo+offsetFromHeader,sbuf,nsme,MPI_CHAR,MPI_STATUS_IGNORE);
     if (flush_flag)
       MPI_File_sync(mpifh);
   }

src/MPIIO/dump_xyz_mpiio.cpp

@@ -249,8 +249,6 @@ void DumpXYZMPIIO::init_style()
 
 void DumpXYZMPIIO::write_header(bigint n)
 {
-  MPI_Status mpiStatus;
-
   if (performEstimate) {
 
     headerBuffer = (char *) malloc(MAX_TEXT_HEADER_SIZE);
@@ -262,7 +260,7 @@ void DumpXYZMPIIO::write_header(bigint n)
   else { // write data
 
     if (me == 0)
-      MPI_File_write_at(mpifh,mpifo,headerBuffer,headerSize,MPI_CHAR,&mpiStatus);
+      MPI_File_write_at(mpifh,mpifo,headerBuffer,headerSize,MPI_CHAR,MPI_STATUS_IGNORE);
     mpifo += headerSize;
     free(headerBuffer);
   }
@@ -279,8 +277,6 @@ void DumpXYZMPIIO::write_data(int n, double *mybuf)
 
 void DumpXYZMPIIO::write_string(int n, double *mybuf)
 {
-  MPI_Status mpiStatus;
-
   if (performEstimate) {
 
 #if defined(_OPENMP)
@@ -300,7 +296,7 @@ void DumpXYZMPIIO::write_string(int n, double *mybuf)
     offsetFromHeader = ((incPrefix-bigintNsme)*sizeof(char));
   }
   else { // write data
-    MPI_File_write_at_all(mpifh,mpifo+offsetFromHeader,sbuf,nsme,MPI_CHAR,&mpiStatus);
+    MPI_File_write_at_all(mpifh,mpifo+offsetFromHeader,sbuf,nsme,MPI_CHAR,MPI_STATUS_IGNORE);
     if (flush_flag)
       MPI_File_sync(mpifh);
   }

src/MPIIO/restart_mpiio.cpp

@@ -81,7 +81,6 @@ void RestartMPIIO::openForWrite(char *filename)
 
 void RestartMPIIO::write(MPI_Offset headerOffset, int send_size, double *buf)
 {
-  MPI_Status mpiStatus;
   bigint incPrefix = 0;
   bigint bigintSendSize = (bigint) send_size;
   MPI_Scan(&bigintSendSize,&incPrefix,1,MPI_LMP_BIGINT,MPI_SUM,world);
@@ -103,7 +102,7 @@ void RestartMPIIO::write(MPI_Offset headerOffset, int send_size, double *buf)
 
   err = MPI_File_write_at_all(mpifh,headerOffset +
                               ((incPrefix-bigintSendSize)*sizeof(double)),
-                              buf,send_size,MPI_DOUBLE,&mpiStatus);
+                              buf,send_size,MPI_DOUBLE,MPI_STATUS_IGNORE);
   if (err != MPI_SUCCESS) {
     char str[MPI_MAX_ERROR_STRING+128];
     char mpiErrorString[MPI_MAX_ERROR_STRING];
@@ -126,8 +125,6 @@ void RestartMPIIO::write(MPI_Offset headerOffset, int send_size, double *buf)
 
 void RestartMPIIO::read(MPI_Offset chunkOffset, bigint chunkSize, double *buf)
 {
-  MPI_Status mpiStatus;
-
   int intChunkSize;
   bigint remainingSize = 0;
   if (chunkSize > INT_MAX) {
@@ -137,7 +134,7 @@ void RestartMPIIO::read(MPI_Offset chunkOffset, bigint chunkSize, double *buf)
   else intChunkSize = (int) chunkSize;
 
   int err = MPI_File_read_at_all(mpifh,chunkOffset,buf,intChunkSize,
-                                 MPI_DOUBLE,&mpiStatus);
+                                 MPI_DOUBLE,MPI_STATUS_IGNORE);
   if (err != MPI_SUCCESS) {
     char str[MPI_MAX_ERROR_STRING+128];
     char mpiErrorString[MPI_MAX_ERROR_STRING];
@@ -161,7 +158,7 @@ void RestartMPIIO::read(MPI_Offset chunkOffset, bigint chunkSize, double *buf)
       remainingSize = 0;
     }
     int err = MPI_File_read_at(mpifh,currentOffset,&buf[bufOffset],
-                               currentChunkSize,MPI_DOUBLE,&mpiStatus);
+                               currentChunkSize,MPI_DOUBLE,MPI_STATUS_IGNORE);
     if (err != MPI_SUCCESS) {
       char str[MPI_MAX_ERROR_STRING+128];
       char mpiErrorString[MPI_MAX_ERROR_STRING];

src/QEQ/fix_qeq.h

@@ -1,4 +1,4 @@
-/* ----------------------------------------------------------------------
+/* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    http://lammps.sandia.gov, Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov

src/QEQ/fix_qeq_slater.cpp

@@ -222,12 +222,12 @@ double FixQEqSlater::calculate_H(double zei, double zej, double zj,
   double erfcr = erfc(alpha*r);
   double qqrd2e = force->qqrd2e;
 
-  double etmp, etmp1, etmp2, etmp3, etmp4;
+  double etmp1, etmp2;
   double e1, e2, e3, e4;
   double ci_jfi, ci_fifj;
 
   e1 = e2 = e3 = e4 = 0.0;
-  etmp = etmp1 = etmp2 = etmp3 = etmp4 = 0.0;
+  etmp1 = etmp2 = 0.0;
 
   ci_jfi = -zei*exp2zir - rinv*exp2zir;
 
@@ -394,11 +394,9 @@ void FixQEqSlater::sparse_matvec( sparse_matrix *A, double *x, double *b )
 {
   int i, j, itr_j;
   int nn, NN;
-  int *ilist;
 
   nn = atom->nlocal;
   NN = atom->nlocal + atom->nghost;
-  ilist = list->ilist;
 
   double r = cutoff;
   double woself = 0.50*erfc(alpha*r)/r + alpha/MY_PIS;

src/REAX/fix_reax_bonds.cpp

@@ -112,7 +112,6 @@ void FixReaxBonds::OutputReaxBonds(bigint ntimestep, FILE *fp)
   double cutof3;
   double *buf;
   MPI_Request irequest;
-  MPI_Status istatus;
 
   MPI_Comm_size(world,&nprocs);
 
@@ -198,7 +197,7 @@ void FixReaxBonds::OutputReaxBonds(bigint ntimestep, FILE *fp)
       } else {
         MPI_Irecv(&buf[0],nbuf,MPI_DOUBLE,inode,0,world,&irequest);
         MPI_Send(&itmp,0,MPI_INT,inode,0,world);
-        MPI_Wait(&irequest,&istatus);
+        MPI_Wait(&irequest,MPI_STATUS_IGNORE);
         nlocal_tmp = nint(buf[j++]);
       }
 
@@ -237,7 +236,7 @@ void FixReaxBonds::OutputReaxBonds(bigint ntimestep, FILE *fp)
     }
 
   } else {
-    MPI_Recv(&itmp,0,MPI_INT,0,0,world,&istatus);
+    MPI_Recv(&itmp,0,MPI_INT,0,0,world,MPI_STATUS_IGNORE);
     MPI_Rsend(&buf[0],nbuf_local,MPI_DOUBLE,0,0,world);
   }
 

src/REPLICA/fix_neb.cpp

@@ -133,7 +133,6 @@ void FixNEB::min_post_force(int vflag)
   double vprev,vnext,vmax,vmin;
   double delx,dely,delz;
   double delta1[3],delta2[3];
-  MPI_Status status;
   MPI_Request request;
 
   // veng = PE of this replica
@@ -142,11 +141,11 @@ void FixNEB::min_post_force(int vflag)
   veng = pe->compute_scalar();
 
   if (ireplica < nreplica-1) MPI_Send(&veng,1,MPI_DOUBLE,procnext,0,uworld);
-  if (ireplica > 0) MPI_Recv(&vprev,1,MPI_DOUBLE,procprev,0,uworld,&status);
+  if (ireplica > 0) MPI_Recv(&vprev,1,MPI_DOUBLE,procprev,0,uworld,MPI_STATUS_IGNORE);
 
   if (ireplica > 0) MPI_Send(&veng,1,MPI_DOUBLE,procprev,0,uworld);
   if (ireplica < nreplica-1)
-    MPI_Recv(&vnext,1,MPI_DOUBLE,procnext,0,uworld,&status);
+    MPI_Recv(&vnext,1,MPI_DOUBLE,procnext,0,uworld,MPI_STATUS_IGNORE);
 
   // xprev,xnext = atom coords of adjacent replicas
   // assume order of atoms in all replicas is the same
@@ -161,13 +160,13 @@ void FixNEB::min_post_force(int vflag)
     MPI_Irecv(xprev[0],3*nlocal,MPI_DOUBLE,procprev,0,uworld,&request);
   if (ireplica < nreplica-1)
     MPI_Send(x[0],3*nlocal,MPI_DOUBLE,procnext,0,uworld);
-  if (ireplica > 0) MPI_Wait(&request,&status);
+  if (ireplica > 0) MPI_Wait(&request,MPI_STATUS_IGNORE);
 
   if (ireplica < nreplica-1)
     MPI_Irecv(xnext[0],3*nlocal,MPI_DOUBLE,procnext,0,uworld,&request);
   if (ireplica > 0)
     MPI_Send(x[0],3*nlocal,MPI_DOUBLE,procprev,0,uworld);
-  if (ireplica < nreplica-1) MPI_Wait(&request,&status);
+  if (ireplica < nreplica-1) MPI_Wait(&request,MPI_STATUS_IGNORE);
 
   // trigger potential energy computation on next timestep
 

src/REPLICA/temper.cpp

@@ -181,7 +181,6 @@ void Temper::command(int narg, char **arg)
 
   int i,which,partner,swap,partner_set_temp,partner_world;
   double pe,pe_partner,boltz_factor,new_temp;
-  MPI_Status status;
 
   if (me_universe == 0 && universe->uscreen)
     fprintf(universe->uscreen,"Setting up tempering ...\n");
@@ -254,7 +253,7 @@ void Temper::command(int narg, char **arg)
       if (me_universe > partner)
         MPI_Send(&pe,1,MPI_DOUBLE,partner,0,universe->uworld);
       else
-        MPI_Recv(&pe_partner,1,MPI_DOUBLE,partner,0,universe->uworld,&status);
+        MPI_Recv(&pe_partner,1,MPI_DOUBLE,partner,0,universe->uworld,MPI_STATUS_IGNORE);
 
       if (me_universe < partner) {
         boltz_factor = (pe - pe_partner) *
@@ -267,7 +266,7 @@ void Temper::command(int narg, char **arg)
       if (me_universe < partner)
         MPI_Send(&swap,1,MPI_INT,partner,0,universe->uworld);
       else
-        MPI_Recv(&swap,1,MPI_INT,partner,0,universe->uworld,&status);
+        MPI_Recv(&swap,1,MPI_INT,partner,0,universe->uworld,MPI_STATUS_IGNORE);
 
 #ifdef TEMPER_DEBUG
       if (me_universe < partner)

src/REPLICA/verlet_split.cpp

@@ -498,8 +498,6 @@ void VerletSplit::rk_setup()
 
 void VerletSplit::r2k_comm()
 {
-  MPI_Status status;
-
   int n = 0;
   if (master) n = atom->nlocal;
   MPI_Gatherv(atom->x[0],n*3,MPI_DOUBLE,atom->x[0],xsize,xdisp,
@@ -513,7 +511,7 @@ void VerletSplit::r2k_comm()
     MPI_Send(flags,2,MPI_INT,0,0,block);
   } else if (!master) {
     int flags[2];
-    MPI_Recv(flags,2,MPI_DOUBLE,1,0,block,&status);
+    MPI_Recv(flags,2,MPI_DOUBLE,1,0,block,MPI_STATUS_IGNORE);
     eflag = flags[0]; vflag = flags[1];
   }
 
@@ -524,8 +522,8 @@ void VerletSplit::r2k_comm()
       MPI_Send(domain->boxlo,3,MPI_DOUBLE,0,0,block);
       MPI_Send(domain->boxhi,3,MPI_DOUBLE,0,0,block);
     } else if (!master) {
-      MPI_Recv(domain->boxlo,3,MPI_DOUBLE,1,0,block,&status);
+      MPI_Recv(domain->boxlo,3,MPI_DOUBLE,1,0,block,MPI_STATUS_IGNORE);
-      MPI_Recv(domain->boxhi,3,MPI_DOUBLE,1,0,block,&status);
+      MPI_Recv(domain->boxhi,3,MPI_DOUBLE,1,0,block,MPI_STATUS_IGNORE);
       domain->set_global_box();
       domain->set_local_box();
       force->kspace->setup();

src/RIGID/fix_rigid_small.cpp

@@ -2484,10 +2484,10 @@ void FixRigidSmall::write_restart_file(char *file)
   // all other procs wait for ping, send their chunk to proc 0
 
   int tmp,recvrow;
-  MPI_Status status;
-  MPI_Request request;
 
   if (me == 0) {
+    MPI_Status status;
+    MPI_Request request;
     for (int iproc = 0; iproc < nprocs; iproc++) {
       if (iproc) {
         MPI_Irecv(&buf[0][0],maxrow*ncol,MPI_DOUBLE,iproc,0,world,&request);
@@ -2506,7 +2506,7 @@ void FixRigidSmall::write_restart_file(char *file)
     }
     
   } else {
-    MPI_Recv(&tmp,0,MPI_INT,0,0,world,&status);
+    MPI_Recv(&tmp,0,MPI_INT,0,0,world,MPI_STATUS_IGNORE);
     MPI_Rsend(&buf[0][0],sendrow*ncol,MPI_DOUBLE,0,0,world);
   }
 

src/SNAP/pair_snap.cpp

@@ -741,7 +741,6 @@ void PairSNAP::load_balance()
   int* procgrid = comm->procgrid;
 
   int nlocal_up,nlocal_down;
-  MPI_Status status;
   MPI_Request request;
 
   double sub_mid[3];
@@ -802,9 +801,9 @@ void PairSNAP::load_balance()
         // two stage process, first upstream movement, then downstream
 
         MPI_Sendrecv(&nlocal,1,MPI_INT,sendproc,0,
-                     &nlocal_up,1,MPI_INT,recvproc,0,world,&status);
+                     &nlocal_up,1,MPI_INT,recvproc,0,world,MPI_STATUS_IGNORE);
         MPI_Sendrecv(&nlocal,1,MPI_INT,recvproc,0,
-                     &nlocal_down,1,MPI_INT,sendproc,0,world,&status);
+                     &nlocal_down,1,MPI_INT,sendproc,0,world,MPI_STATUS_IGNORE);
         nsend = 0;
 
         // send upstream
@@ -835,7 +834,7 @@ void PairSNAP::load_balance()
         if (nlocal < nlocal_down-1) {
           nlocal++;
           int get_tag = -1;
-          MPI_Recv(&get_tag,1,MPI_INT,sendproc,0,world,&status);
+          MPI_Recv(&get_tag,1,MPI_INT,sendproc,0,world,MPI_STATUS_IGNORE);
 
           // if get_tag -1 the other process didnt have local atoms to send
 
@@ -907,9 +906,9 @@ void PairSNAP::load_balance()
         // second pass through the grid
 
         MPI_Sendrecv(&nlocal,1,MPI_INT,sendproc,0,
-                     &nlocal_up,1,MPI_INT,recvproc,0,world,&status);
+                     &nlocal_up,1,MPI_INT,recvproc,0,world,MPI_STATUS_IGNORE);
         MPI_Sendrecv(&nlocal,1,MPI_INT,recvproc,0,
-                     &nlocal_down,1,MPI_INT,sendproc,0,world,&status);
+                     &nlocal_down,1,MPI_INT,sendproc,0,world,MPI_STATUS_IGNORE);
 
         // send downstream
 
@@ -938,7 +937,7 @@ void PairSNAP::load_balance()
           nlocal++;
           int get_tag = -1;
 
-          MPI_Recv(&get_tag,1,MPI_INT,recvproc,0,world,&status);
+          MPI_Recv(&get_tag,1,MPI_INT,recvproc,0,world,MPI_STATUS_IGNORE);
 
           if (get_tag >= 0) {
             if (ghostinum >= ghostilist_max) {

src/SRD/fix_srd.cpp

@@ -1061,7 +1061,6 @@ void FixSRD::vbin_comm(int ishift)
 {
   BinComm *bcomm1,*bcomm2;
   MPI_Request request1,request2;
-  MPI_Status status;
 
   // send/recv bins in both directions in each dimension
   // don't send if nsend = 0
@@ -1109,11 +1108,11 @@ void FixSRD::vbin_comm(int ishift)
                  bcomm2->sendproc,0,world);
       }
       if (bcomm1->nrecv) {
-        MPI_Wait(&request1,&status);
+        MPI_Wait(&request1,MPI_STATUS_IGNORE);
         vbin_unpack(rbuf1,vbin,bcomm1->nrecv,bcomm1->recvlist);
       }
       if (bcomm2->nrecv) {
-        MPI_Wait(&request2,&status);
+        MPI_Wait(&request2,MPI_STATUS_IGNORE);
         vbin_unpack(rbuf2,vbin,bcomm2->nrecv,bcomm2->recvlist);
       }
     }
@@ -1164,7 +1163,6 @@ void FixSRD::xbin_comm(int ishift, int nval)
 {
   BinComm *bcomm1,*bcomm2;
   MPI_Request request1,request2;
-  MPI_Status status;
 
   // send/recv bins in both directions in each dimension
   // don't send if nsend = 0
@@ -1212,11 +1210,11 @@ void FixSRD::xbin_comm(int ishift, int nval)
                  bcomm2->sendproc,0,world);
       }
       if (bcomm1->nrecv) {
-        MPI_Wait(&request1,&status);
+        MPI_Wait(&request1,MPI_STATUS_IGNORE);
         xbin_unpack(rbuf1,vbin,bcomm1->nrecv,bcomm1->recvlist,nval);
       }
       if (bcomm2->nrecv) {
-        MPI_Wait(&request2,&status);
+        MPI_Wait(&request2,MPI_STATUS_IGNORE);
         xbin_unpack(rbuf2,vbin,bcomm2->nrecv,bcomm2->recvlist,nval);
       }
     }

src/USER-CUDA/atom_vec_angle_cuda.cpp

@@ -397,17 +397,9 @@ int AtomVecAngleCuda::unpack_exchange(double *buf)
   if(cuda->oncpu)
           return AtomVecAngle::unpack_exchange(buf);
 
-  double *sublo,*subhi;
   int dim=cuda->shared_data.exchange_dim;
   if(domain->box_change)
   Cuda_AtomVecAngleCuda_Init(&cuda->shared_data);
-  if (domain->triclinic == 0) {
-    sublo = domain->sublo;
-    subhi = domain->subhi;
-  } else {
-    sublo = domain->sublo_lamda;
-    subhi = domain->subhi_lamda;
-  }
 
   int mfirst=0;
   for(int pi=0;pi<(comm->procgrid[dim]>2?2:1);pi++)

src/USER-CUDA/atom_vec_atomic_cuda.cpp

@@ -352,18 +352,9 @@ int AtomVecAtomicCuda::unpack_exchange(double *buf)
   if(cuda->oncpu)
           return AtomVecAtomic::unpack_exchange(buf);
 
-  double *sublo,*subhi;
-
   int dim=cuda->shared_data.exchange_dim;
   if(domain->box_change)
   Cuda_AtomVecAtomicCuda_Init(&cuda->shared_data);
-  if (domain->triclinic == 0) {
-    sublo = domain->sublo;
-    subhi = domain->subhi;
-  } else {
-    sublo = domain->sublo_lamda;
-    subhi = domain->subhi_lamda;
-  }
 
   int mfirst=0;
   for(int pi=0;pi<(comm->procgrid[dim]>2?2:1);pi++)

src/USER-CUDA/atom_vec_charge_cuda.cpp

@@ -355,18 +355,10 @@ int AtomVecChargeCuda::unpack_exchange(double *buf)
 {
   if(cuda->oncpu)
           return AtomVecCharge::unpack_exchange(buf);
-  double *sublo,*subhi;
 
   int dim=cuda->shared_data.exchange_dim;
   if(domain->box_change)
   Cuda_AtomVecChargeCuda_Init(&cuda->shared_data);
-  if (domain->triclinic == 0) {
-    sublo = domain->sublo;
-    subhi = domain->subhi;
-  } else {
-    sublo = domain->sublo_lamda;
-    subhi = domain->subhi_lamda;
-  }
 
   int mfirst=0;
   for(int pi=0;pi<(comm->procgrid[dim]>2?2:1);pi++)

src/USER-CUDA/atom_vec_full_cuda.cpp

@@ -420,17 +420,9 @@ int AtomVecFullCuda::unpack_exchange(double *buf)
   if(cuda->oncpu)
           return AtomVecFull::unpack_exchange(buf);
 
-  double *sublo,*subhi;
   int dim=cuda->shared_data.exchange_dim;
   if(domain->box_change)
   Cuda_AtomVecFullCuda_Init(&cuda->shared_data);
-  if (domain->triclinic == 0) {
-    sublo = domain->sublo;
-    subhi = domain->subhi;
-  } else {
-    sublo = domain->sublo_lamda;
-    subhi = domain->subhi_lamda;
-  }
 
   int mfirst=0;
   for(int pi=0;pi<(comm->procgrid[dim]>2?2:1);pi++)

src/USER-CUDA/comm_cuda.cpp

@@ -102,8 +102,6 @@ CommCuda::~CommCuda()
 
 void CommCuda::init()
 {
-  int factor = 1;
-  if(cuda->shared_data.overlap_comm) factor=maxswap;
   if(not buf_send)
   grow_send(maxsend,0);
   if(not buf_recv)
@@ -176,16 +174,11 @@ void CommCuda::forward_comm(int mode)
 
 void CommCuda::forward_comm_cuda()
 {
-  static int count=0;
-  static double kerneltime=0.0;
-  static double copytime=0.0;
   my_times time1,time2,time3;
 
   int n;
   MPI_Request request;
-  MPI_Status status;
   AtomVec *avec = atom->avec;
-  double **x = atom->x;
 
   cuda->shared_data.domain.xy=domain->xy;
   cuda->shared_data.domain.xz=domain->xz;
@@ -231,7 +224,7 @@ my_gettime(CLOCK_REALTIME,&time2);
 
                 //printf("RecvSize: %i SendSize: %i\n",size_forward_recv_now,n);
             MPI_Send(buf_send,n,MPI_DOUBLE,sendproc[iswap],0,world);
-            MPI_Wait(&request,&status);
+            MPI_Wait(&request,MPI_STATUS_IGNORE);
 
 my_gettime(CLOCK_REALTIME,&time3);
 cuda->shared_data.cuda_timings.comm_forward_mpi_upper+=
@@ -255,7 +248,7 @@ cuda->shared_data.cuda_timings.comm_forward_mpi_lower+=
                                 buf_send,pbc_flag[iswap],pbc[iswap]);
 
             MPI_Send(buf_send,n,MPI_DOUBLE,sendproc[iswap],0,world);
-            MPI_Wait(&request,&status);
+            MPI_Wait(&request,MPI_STATUS_IGNORE);
             avec->unpack_comm_vel(recvnum[iswap],firstrecv[iswap],buf_recv);
       }
       else
@@ -271,7 +264,7 @@ cuda->shared_data.cuda_timings.comm_forward_mpi_lower+=
                             buf_send,pbc_flag[iswap],pbc[iswap]);
 
             MPI_Send(buf_send,n,MPI_DOUBLE,sendproc[iswap],0,world);
-            MPI_Wait(&request,&status);
+            MPI_Wait(&request,MPI_STATUS_IGNORE);
             avec->unpack_comm(recvnum[iswap],firstrecv[iswap],buf_recv);
       }
 
@@ -308,16 +301,11 @@ cuda->shared_data.cuda_timings.comm_forward_mpi_lower+=
 
 void CommCuda::forward_comm_pack_cuda()
 {
-        static int count=0;
+  my_times time1,time2;
-        static double kerneltime=0.0;
-        static double copytime=0.0;
-    my_times time1,time2,time3;
   int n;  // initialize comm buffers & exchange memory
 
   MPI_Request request;
-  MPI_Status status;
   AtomVec *avec = atom->avec;
-  double **x = atom->x;
 
   cuda->shared_data.domain.xy=domain->xy;
   cuda->shared_data.domain.xz=domain->xz;
@@ -375,7 +363,7 @@ my_gettime(CLOCK_REALTIME,&time2);
                             cuda->shared_data.comm.buf_send[iswap],pbc_flag[iswap],pbc[iswap]);
 
             MPI_Send(buf_send,n,MPI_DOUBLE,sendproc[iswap],0,world);
-            MPI_Wait(&request,&status);
+            MPI_Wait(&request,MPI_STATUS_IGNORE);
             avec->unpack_comm(recvnum[iswap],firstrecv[iswap],buf_recv);
       }
 
@@ -411,15 +399,10 @@ my_gettime(CLOCK_REALTIME,&time2);
 
 void CommCuda::forward_comm_transfer_cuda()
 {
-        static int count=0;
+  my_times time1,time2,time3;
-        static double kerneltime=0.0;
-        static double copytime=0.0;
-    my_times time1,time2,time3;
   int n;
   MPI_Request request;
-  MPI_Status status;
   AtomVec *avec = atom->avec;
-  double **x = atom->x;
   cuda->shared_data.domain.xy=domain->xy;
   cuda->shared_data.domain.xz=domain->xz;
   cuda->shared_data.domain.yz=domain->yz;
@@ -464,7 +447,7 @@ my_gettime(CLOCK_REALTIME,&time2);
 cuda->shared_data.cuda_timings.comm_forward_download+=
       time2.tv_sec-time1.tv_sec+1.0*(time2.tv_nsec-time1.tv_nsec)/1000000000;
             MPI_Send(buf_send,cuda->shared_data.comm.send_size[iswap],MPI_DOUBLE,sendproc[iswap],0,world);
-            MPI_Wait(&request,&status);
+            MPI_Wait(&request,MPI_STATUS_IGNORE);
         //printf("D: %i \n",cuda->shared_data.comm.send_size[iswap]/1024*4);
                 CudaWrapper_UploadCudaDataAsync((void*) buf_recv,cuda->shared_data.comm.buf_recv_dev[iswap], size_forward_recv_now*sizeof(double),2);
 my_gettime(CLOCK_REALTIME,&time1);
@@ -498,7 +481,7 @@ my_gettime(CLOCK_REALTIME,&time1);
 my_gettime(CLOCK_REALTIME,&time2);
 
             MPI_Send(cuda->shared_data.comm.buf_send[iswap],cuda->shared_data.comm.send_size[iswap],MPI_DOUBLE,sendproc[iswap],0,world);
-            MPI_Wait(&request,&status);
+            MPI_Wait(&request,MPI_STATUS_IGNORE);
 
 my_gettime(CLOCK_REALTIME,&time3);
 cuda->shared_data.cuda_timings.comm_forward_mpi_upper+=
@@ -520,7 +503,7 @@ cuda->shared_data.cuda_timings.comm_forward_mpi_lower+=
                             buf_send,pbc_flag[iswap],pbc[iswap]);
 
             MPI_Send(buf_send,n,MPI_DOUBLE,sendproc[iswap],0,world);
-            MPI_Wait(&request,&status);
+            MPI_Wait(&request,MPI_STATUS_IGNORE);
             avec->unpack_comm(recvnum[iswap],firstrecv[iswap],buf_recv);
       }
 
@@ -549,15 +532,9 @@ cuda->shared_data.cuda_timings.comm_forward_mpi_lower+=
 
 void CommCuda::forward_comm_unpack_cuda()
 {
-        static int count=0;
-        static double kerneltime=0.0;
-        static double copytime=0.0;
-    my_times time1,time2,time3;
   int n;
   MPI_Request request;
-  MPI_Status status;
   AtomVec *avec = atom->avec;
-  double **x = atom->x;
 
   cuda->shared_data.domain.xy=domain->xy;
   cuda->shared_data.domain.xz=domain->xz;
@@ -599,7 +576,7 @@ void CommCuda::forward_comm_unpack_cuda()
                             buf_send,pbc_flag[iswap],pbc[iswap]);
 
             MPI_Send(buf_send,n,MPI_DOUBLE,sendproc[iswap],0,world);
-            MPI_Wait(&request,&status);
+            MPI_Wait(&request,MPI_STATUS_IGNORE);
             avec->unpack_comm(recvnum[iswap],firstrecv[iswap],buf_recv);
       }
 
@@ -636,7 +613,6 @@ void CommCuda::forward_comm_pair(Pair *pair)
   int iswap,n;
   double *buf;
   MPI_Request request;
-  MPI_Status status;
 
   int nsize = pair->comm_forward;
 
@@ -658,7 +634,7 @@ void CommCuda::forward_comm_pair(Pair *pair)
       MPI_Irecv(buf_recv,nrecv,MPI_DOUBLE,recvproc[iswap],0,
                 world,&request);
       MPI_Send(buf_send,nsend,MPI_DOUBLE,sendproc[iswap],0,world);
-      MPI_Wait(&request,&status);
+      MPI_Wait(&request,MPI_STATUS_IGNORE);
       buf = buf_recv;
     } else buf = buf_send;
 
@@ -677,9 +653,7 @@ void CommCuda::reverse_comm()
 {
   int n;
   MPI_Request request;
-  MPI_Status status;
   AtomVec *avec = atom->avec;
-  double **f = atom->f;
   double *buf;
 
   if(not comm_f_only && not avec->cudable) cuda->downloadAll();  //not yet implemented in CUDA but only needed for non standard atom styles
@@ -709,7 +683,7 @@ void CommCuda::reverse_comm()
           size_reverse_send_now=(size_reverse_send_now+1)*sizeof(F_CFLOAT)/sizeof(double);
         MPI_Send(buf,size_reverse_send_now,MPI_DOUBLE,
                  recvproc[iswap],0,world);
-        MPI_Wait(&request,&status);
+        MPI_Wait(&request,MPI_STATUS_IGNORE);
         Cuda_CommCuda_UnpackReverse(&cuda->shared_data,sendnum[iswap],iswap,buf_recv);
 
       } else {
@@ -717,7 +691,7 @@ void CommCuda::reverse_comm()
                   sendproc[iswap],0,world,&request);
         n = avec->pack_reverse(recvnum[iswap],firstrecv[iswap],buf_send);
         MPI_Send(buf_send,n,MPI_DOUBLE,recvproc[iswap],0,world);
-        MPI_Wait(&request,&status);
+        MPI_Wait(&request,MPI_STATUS_IGNORE);
 
       avec->unpack_reverse(sendnum[iswap],sendlist[iswap],buf_recv);
       }
@@ -761,14 +735,11 @@ void CommCuda::exchange()
 
 void CommCuda::exchange_cuda()
 {
-  int i,m,nsend,nrecv,nrecv1,nrecv2,nlocal;
+  int nsend,nrecv,nrecv1,nrecv2,nlocal;
-  double lo,hi,value;
+  double *buf;
-  double **x;
-  double *sublo,*subhi,*buf;
   MPI_Request request;
-  MPI_Status status;
   AtomVec *avec = atom->avec;
-    my_times time1,time2,time3;
+  my_times time1,time2;
 
   // clear global->local map for owned and ghost atoms
   // b/c atoms migrate to new procs in exchange() and
@@ -780,23 +751,13 @@ void CommCuda::exchange_cuda()
 
   if (map_style) atom->map_clear();
 
-  // subbox bounds for orthogonal or triclinic
-
-  if (triclinic == 0) {
-    sublo = domain->sublo;
-    subhi = domain->subhi;
-  } else {
-    sublo = domain->sublo_lamda;
-    subhi = domain->subhi_lamda;
-  }
-
   // loop over dimensions
 
   for (int dim = 0; dim < 3; dim++) {
     // fill buffer with atoms leaving my box, using < and >=
     // when atom is deleted, fill it in with last atom
 
-          cuda->shared_data.exchange_dim=dim;
+    cuda->shared_data.exchange_dim=dim;
 
     nlocal = atom->nlocal;
     avec->maxsend=&maxsend;
@@ -819,11 +780,11 @@ void CommCuda::exchange_cuda()
 
     } else {
       MPI_Sendrecv(&nsend,1,MPI_INT,procneigh[dim][0],0,
-                   &nrecv1,1,MPI_INT,procneigh[dim][1],0,world,&status);
+                   &nrecv1,1,MPI_INT,procneigh[dim][1],0,world,MPI_STATUS_IGNORE);
       nrecv = nrecv1;
       if (procgrid[dim] > 2) {
         MPI_Sendrecv(&nsend,1,MPI_INT,procneigh[dim][1],0,
-                     &nrecv2,1,MPI_INT,procneigh[dim][0],0,world,&status);
+                     &nrecv2,1,MPI_INT,procneigh[dim][0],0,world,MPI_STATUS_IGNORE);
         nrecv += nrecv2;
       }
       if (nrecv+1 > maxrecv) grow_recv(nrecv+1);
@@ -831,13 +792,13 @@ void CommCuda::exchange_cuda()
       MPI_Irecv(buf_recv,nrecv1,MPI_DOUBLE,procneigh[dim][1],0,
                 world,&request);
       MPI_Send(buf_send,nsend,MPI_DOUBLE,procneigh[dim][0],0,world);
-      MPI_Wait(&request,&status);
+      MPI_Wait(&request,MPI_STATUS_IGNORE);
 
       if (procgrid[dim] > 2) {
         MPI_Irecv(&buf_recv[nrecv1],nrecv2,MPI_DOUBLE,procneigh[dim][0],0,
                   world,&request);
         MPI_Send(buf_send,nsend,MPI_DOUBLE,procneigh[dim][1],0,world);
-        MPI_Wait(&request,&status);
+        MPI_Wait(&request,MPI_STATUS_IGNORE);
 
             if((nrecv1==0)||(nrecv2==0)) buf_recv[nrecv]=0;
       }
@@ -899,16 +860,12 @@ void CommCuda::borders()
 
 void CommCuda::borders_cuda()
 {
-  int i,n,itype,iswap,dim,ineed,twoneed,smax,rmax;
+  int n,iswap,dim,ineed,twoneed,smax,rmax;
-  int nsend,nrecv,nfirst,nlast,ngroup;
+  int nsend,nrecv,nfirst,nlast;
-  double lo,hi;
+  double *buf;
-  int *type;
-  double **x;
-  double *buf,*mlo,*mhi;
   MPI_Request request;
-  MPI_Status status;
   AtomVec *avec = atom->avec;
-    my_times time1,time2,time3;
+  my_times time1,time2;
 
   // clear old ghosts
 
@@ -931,15 +888,6 @@ void CommCuda::borders_cuda()
       //   for later swaps in a dim, only check newly arrived ghosts
       // store sent atom indices in list for use in future timesteps
 
-      x = atom->x;
-      if (style == SINGLE) {
-        lo = slablo[iswap];
-        hi = slabhi[iswap];
-      } else {
-        type = atom->type;
-        mlo = multilo[iswap];
-        mhi = multihi[iswap];
-      }
       if (ineed % 2 == 0) {
         nfirst = nlast;
         nlast = atom->nlocal + atom->nghost;
@@ -975,13 +923,13 @@ void CommCuda::borders_cuda()
 my_gettime(CLOCK_REALTIME,&time1);
       if (sendproc[iswap] != me) {
         MPI_Sendrecv(&nsend,1,MPI_INT,sendproc[iswap],0,
-                     &nrecv,1,MPI_INT,recvproc[iswap],0,world,&status);
+                     &nrecv,1,MPI_INT,recvproc[iswap],0,world,MPI_STATUS_IGNORE);
         if (nrecv*size_border > maxrecv)
           grow_recv(nrecv*size_border);
         MPI_Irecv(buf_recv,nrecv*size_border,MPI_DOUBLE,
                   recvproc[iswap],0,world,&request);
         MPI_Send(buf_send,n,MPI_DOUBLE,sendproc[iswap],0,world);
-        MPI_Wait(&request,&status);
+        MPI_Wait(&request,MPI_STATUS_IGNORE);
         buf = buf_recv;
       } else {
         nrecv = nsend;
@@ -1034,16 +982,12 @@ cuda->shared_data.cuda_timings.comm_border_mpi+=
 
 void CommCuda::borders_cuda_overlap_forward_comm()
 {
-  int i,n,itype,iswap,dim,ineed,twoneed,smax,rmax;
+  int n,iswap,dim,ineed,twoneed,smax,rmax;
-  int nsend,nrecv,nfirst,nlast,ngroup;
+  int nsend,nrecv,nfirst,nlast;
-  double lo,hi;
+  double *buf;
-  int *type;
-  double **x;
-  double *buf,*mlo,*mhi;
   MPI_Request request;
-  MPI_Status status;
   AtomVec *avec = atom->avec;
-    my_times time1,time2,time3;
+  my_times time1,time2;
 
   // clear old ghosts
 
@@ -1066,15 +1010,6 @@ void CommCuda::borders_cuda_overlap_forward_comm()
       //   for later swaps in a dim, only check newly arrived ghosts
       // store sent atom indices in list for use in future timesteps
 
-      x = atom->x;
-      if (style == SINGLE) {
-        lo = slablo[iswap];
-        hi = slabhi[iswap];
-      } else {
-        type = atom->type;
-        mlo = multilo[iswap];
-        mhi = multihi[iswap];
-      }
       if (ineed % 2 == 0) {
         nfirst = nlast;
         nlast = atom->nlocal + atom->nghost;
@@ -1111,13 +1046,13 @@ void CommCuda::borders_cuda_overlap_forward_comm()
 my_gettime(CLOCK_REALTIME,&time1);
       if (sendproc[iswap] != me) {
         MPI_Sendrecv(&nsend,1,MPI_INT,sendproc[iswap],0,
-                     &nrecv,1,MPI_INT,recvproc[iswap],0,world,&status);
+                     &nrecv,1,MPI_INT,recvproc[iswap],0,world,MPI_STATUS_IGNORE);
         if (nrecv*size_border > maxrecv)
           grow_recv(nrecv*size_border);
         MPI_Irecv(buf_recv,nrecv*size_border,MPI_DOUBLE,
                   recvproc[iswap],0,world,&request);
         MPI_Send(buf_send,n,MPI_DOUBLE,sendproc[iswap],0,world);
-        MPI_Wait(&request,&status);
+        MPI_Wait(&request,MPI_STATUS_IGNORE);
         buf = buf_recv;
       } else {
         nrecv = nsend;
@@ -1171,12 +1106,11 @@ cuda->shared_data.cuda_timings.comm_border_mpi+=
 
 
 
-void CommCuda::forward_comm_fix(Fix *fix)
+void CommCuda::forward_comm_fix(Fix *fix, int size)
 {
   int iswap,n;
   double *buf;
   MPI_Request request;
-  MPI_Status status;
 
   int nsize = fix->comm_forward;
 
@@ -1206,7 +1140,7 @@ void CommCuda::forward_comm_fix(Fix *fix)
       MPI_Irecv(buf_recv,nsize*recvnum[iswap],MPI_DOUBLE,recvproc[iswap],0,
                 world,&request);
       MPI_Send(buf_send,n,MPI_DOUBLE,sendproc[iswap],0,world);
-      MPI_Wait(&request,&status);
+      MPI_Wait(&request,MPI_STATUS_IGNORE);
       buf = buf_recv;
     } else buf = buf_send;
 

src/USER-CUDA/comm_cuda.h

@@ -40,7 +40,7 @@ public:
   virtual void borders();                   // setup list of atoms to communicate
   virtual void borders_cuda();                   // setup list of atoms to communicate
   virtual void borders_cuda_overlap_forward_comm();
-  virtual void forward_comm_fix(class Fix *);          // forward comm from a Fix
+  virtual void forward_comm_fix(class Fix *, int size=0);          // forward comm from a Fix
 
 
 

src/USER-CUDA/cuda.cpp

@@ -63,29 +63,55 @@ Cuda::Cuda(LAMMPS* lmp) : Pointers(lmp)
 
   Cuda_Cuda_GetCompileSettings(&shared_data);
 
-  if(shared_data.compile_settings.prec_glob != sizeof(CUDA_CFLOAT) / 4) printf("\n\n # CUDA WARNING: Compile Settings of cuda and cpp code differ! \n # CUDA WARNING: Global Precision: cuda %i cpp %i\n\n", shared_data.compile_settings.prec_glob, sizeof(CUDA_CFLOAT) / 4);
+  if (universe->me == 0) {
 
-  if(shared_data.compile_settings.prec_x != sizeof(X_CFLOAT) / 4) printf("\n\n # CUDA WARNING: Compile Settings of cuda and cpp code differ! \n # CUDA WARNING: X Precision: cuda %i cpp %i\n\n", shared_data.compile_settings.prec_x, sizeof(X_CFLOAT) / 4);
+    if(shared_data.compile_settings.prec_glob != sizeof(CUDA_CFLOAT) / 4) 
+      printf("\n\n # CUDA WARNING: Compile Settings of cuda and cpp code differ! \n"
+                 " # CUDA WARNING: Global Precision: cuda %i cpp %i\n\n",
+             shared_data.compile_settings.prec_glob, (int) sizeof(CUDA_CFLOAT) / 4);
 
-  if(shared_data.compile_settings.prec_v != sizeof(V_CFLOAT) / 4) printf("\n\n # CUDA WARNING: Compile Settings of cuda and cpp code differ! \n # CUDA WARNING: V Precision: cuda %i cpp %i\n\n", shared_data.compile_settings.prec_v, sizeof(V_CFLOAT) / 4);
+    if(shared_data.compile_settings.prec_x != sizeof(X_CFLOAT) / 4)
+      printf("\n\n # CUDA WARNING: Compile Settings of cuda and cpp code differ! \n"
+                 " # CUDA WARNING: X Precision: cuda %i cpp %i\n\n",
+             shared_data.compile_settings.prec_x, (int) sizeof(X_CFLOAT) / 4);
 
-  if(shared_data.compile_settings.prec_f != sizeof(F_CFLOAT) / 4) printf("\n\n # CUDA WARNING: Compile Settings of cuda and cpp code differ! \n # CUDA WARNING: F Precision: cuda %i cpp %i\n\n", shared_data.compile_settings.prec_f, sizeof(F_CFLOAT) / 4);
+    if(shared_data.compile_settings.prec_v != sizeof(V_CFLOAT) / 4)
+      printf("\n\n # CUDA WARNING: Compile Settings of cuda and cpp code differ! \n"
+                 " # CUDA WARNING: V Precision: cuda %i cpp %i\n\n",
+             shared_data.compile_settings.prec_v, (int) sizeof(V_CFLOAT) / 4);
 
-  if(shared_data.compile_settings.prec_pppm != sizeof(PPPM_CFLOAT) / 4) printf("\n\n # CUDA WARNING: Compile Settings of cuda and cpp code differ! \n # CUDA WARNING: PPPM Precision: cuda %i cpp %i\n\n", shared_data.compile_settings.prec_pppm, sizeof(PPPM_CFLOAT) / 4);
+    if(shared_data.compile_settings.prec_f != sizeof(F_CFLOAT) / 4)
+      printf("\n\n # CUDA WARNING: Compile Settings of cuda and cpp code differ! \n"
+                 " # CUDA WARNING: F Precision: cuda %i cpp %i\n\n",
+             shared_data.compile_settings.prec_f, (int) sizeof(F_CFLOAT) / 4);
 
-  if(shared_data.compile_settings.prec_fft != sizeof(FFT_CFLOAT) / 4) printf("\n\n # CUDA WARNING: Compile Settings of cuda and cpp code differ! \n # CUDA WARNING: FFT Precision: cuda %i cpp %i\n\n", shared_data.compile_settings.prec_fft, sizeof(FFT_CFLOAT) / 4);
+    if(shared_data.compile_settings.prec_pppm != sizeof(PPPM_CFLOAT) / 4)
+      printf("\n\n # CUDA WARNING: Compile Settings of cuda and cpp code differ! \n"
+                 " # CUDA WARNING: PPPM Precision: cuda %i cpp %i\n\n",
+             shared_data.compile_settings.prec_pppm, (int) sizeof(PPPM_CFLOAT) / 4);
+
+    if(shared_data.compile_settings.prec_fft != sizeof(FFT_CFLOAT) / 4)
+      printf("\n\n # CUDA WARNING: Compile Settings of cuda and cpp code differ! \n"
+                 " # CUDA WARNING: FFT Precision: cuda %i cpp %i\n\n",
+             shared_data.compile_settings.prec_fft, (int) sizeof(FFT_CFLOAT) / 4);
 
 #ifdef FFT_CUFFT
-
+    if(shared_data.compile_settings.cufft != 1)
-  if(shared_data.compile_settings.cufft != 1) printf("\n\n # CUDA WARNING: Compile Settings of cuda and cpp code differ! \n # CUDA WARNING: cufft: cuda %i cpp %i\n\n", shared_data.compile_settings.cufft, 1);
+      printf("\n\n # CUDA WARNING: Compile Settings of cuda and cpp code differ! \n"
-
+                 " # CUDA WARNING: cufft: cuda %i cpp %i\n\n",
+             shared_data.compile_settings.cufft, 1);
 #else
-
+    if(shared_data.compile_settings.cufft != 0)
-  if(shared_data.compile_settings.cufft != 0) printf("\n\n # CUDA WARNING: Compile Settings of cuda and cpp code differ! \n # CUDA WARNING: cufft: cuda %i cpp %i\n\n", shared_data.compile_settings.cufft, 0);
+      printf("\n\n # CUDA WARNING: Compile Settings of cuda and cpp code differ! \n"
-
+                 " # CUDA WARNING: cufft: cuda %i cpp %i\n\n",
+             shared_data.compile_settings.cufft, 0);
 #endif
 
-  if(shared_data.compile_settings.arch != CUDA_ARCH)  printf("\n\n # CUDA WARNING: Compile Settings of cuda and cpp code differ! \n # CUDA WARNING: arch: cuda %i cpp %i\n\n", shared_data.compile_settings.cufft, CUDA_ARCH);
+    if(shared_data.compile_settings.arch != CUDA_ARCH)
+      printf("\n\n # CUDA WARNING: Compile Settings of cuda and cpp code differ! \n"
+                 " # CUDA WARNING: arch: cuda %i cpp %i\n\n",
+             shared_data.compile_settings.cufft, CUDA_ARCH);
+  }
 
   cu_x          = 0;
   cu_v          = 0;
@@ -454,7 +480,6 @@ void Cuda::checkResize()
 {
   MYDBG(printf("# CUDA: Cuda::checkResize ...\n");)
   cuda_shared_atom* cu_atom = & shared_data.atom;
-  cuda_shared_pair* cu_pair = & shared_data.pair;
   cu_atom->q_flag      = atom->q_flag;
   cu_atom->rmass_flag  = atom->rmass ? 1 : 0;
   cu_atom->nall = atom->nlocal + atom->nghost;

src/USER-CUDA/domain_cuda.h

@@ -29,8 +29,8 @@ class DomainCuda : public Domain {
   void reset_box();
   void pbc();
 
-  void lamda2x(int);
+  virtual void lamda2x(int);
-  void x2lamda(int);
+  virtual void x2lamda(int);
 
  protected:
   class Cuda *cuda;

src/USER-CUDA/fix_aveforce_cuda.cpp

@@ -170,10 +170,6 @@ void FixAveForceCuda::init()
   if (xstyle == EQUAL || ystyle == EQUAL || zstyle == EQUAL) varflag = EQUAL;
   else varflag = CONSTANT;
 
-  // ncount = total # of atoms in group
-
-  int *mask = atom->mask;
-  int nlocal = atom->nlocal;
 }
 
 /* ---------------------------------------------------------------------- */

src/USER-CUDA/fix_nh_cuda.cpp

@@ -833,8 +833,6 @@ void FixNHCuda::final_integrate()
 
 void FixNHCuda::initial_integrate_respa(int vflag, int ilevel, int iloop)
 {
-  int i;
-
   // set timesteps by level
 
   dtv = step_respa[ilevel];
@@ -1430,7 +1428,6 @@ double FixNHCuda::compute_vector(int n)
     }
   }
 
-  int i;
   double volume;
   double kt = boltz * t_target;
   double lkt = tdof * kt;
@@ -1653,7 +1650,7 @@ void FixNHCuda::nhc_temp_integrate()
 void FixNHCuda::nhc_press_integrate()
 {
   int ich,i;
-  double expfac,factor_etap,wmass,kecurrent;
+  double expfac,factor_etap,kecurrent;
   double kt = boltz * t_target;
   double lkt_press = kt;
 

src/USER-CUDA/neigh_full_cuda.cpp

@@ -63,8 +63,6 @@ void NeighborCuda::full_bin_cuda(NeighList *list)
   }
   int bin_dim_tmp[3];
   int bin_nmax_tmp;
-//printf("Hallo\n");
-  timespec starttime,endtime;
   do
   {
     do
@@ -98,8 +96,6 @@ void NeighborCuda::full_bin_cuda(NeighList *list)
 
  // cuda->cu_debugdata->memset_device(0);
   int maxneighbors=slist->maxneighbors;
-  int *ilist = list->ilist;
-  int *numneigh = list->numneigh;
 
   if((nex_type!=slist->nex_type)||
   (nex_group!=slist->nex_group)||
@@ -136,12 +132,8 @@ void NeighborCuda::full_bin_cuda(NeighList *list)
           //printf("C %i %i %i\n",nex_type,nex_group,nex_mol);
   }
   int overflow = 0;
-  int inum = 0;
-  int npnt = 0;
   do
   {
-          npnt=0;
-          inum=0;
     overflow=0;
     clist->grow_device();
     slist->cutneighsq=cutneighsq;

src/USER-CUDA/pair_eam_alloy_cuda.cpp

@@ -154,8 +154,8 @@ void PairEAMAlloyCuda::read_file(char *filename)
 
   char **words = new char*[file->nelements+1];
   nwords = 0;
-  char *first = strtok(line," \t\n\r\f");
+  strtok(line," \t\n\r\f");
-  while (words[nwords++] = strtok(NULL," \t\n\r\f")) continue;
+  while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
 
   file->elements = new char*[file->nelements];
   for (int i = 0; i < file->nelements; i++) {

src/USER-CUDA/pair_eam_fs_cuda.cpp

@@ -154,8 +154,8 @@ void PairEAMFSCuda::read_file(char *filename)
 
   char **words = new char*[file->nelements+1];
   nwords = 0;
-  char *first = strtok(line," \t\n\r\f");
+  strtok(line," \t\n\r\f");
-  while (words[nwords++] = strtok(NULL," \t\n\r\f")) continue;
+  while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
 
   file->elements = new char*[file->nelements];
   for (int i = 0; i < file->nelements; i++) {

src/USER-CUDA/pair_tersoff_zbl_cuda.cpp

@@ -105,7 +105,7 @@ void PairTersoffZBLCuda::read_file(char *file)
 
     // strip comment, skip line if blank
 
-    if (ptr = strchr(line,'#')) *ptr = '\0';
+    if ((ptr = strchr(line,'#'))) *ptr = '\0';
     nwords = atom->count_words(line);
     if (nwords == 0) continue;
 
@@ -124,7 +124,7 @@ void PairTersoffZBLCuda::read_file(char *file)
       if (eof) break;
       MPI_Bcast(&n,1,MPI_INT,0,world);
       MPI_Bcast(line,n,MPI_CHAR,0,world);
-      if (ptr = strchr(line,'#')) *ptr = '\0';
+      if ((ptr = strchr(line,'#'))) *ptr = '\0';
       nwords = atom->count_words(line);
     }
 
@@ -135,7 +135,7 @@ void PairTersoffZBLCuda::read_file(char *file)
 
     nwords = 0;
     words[nwords++] = strtok(line," \t\n\r\f");
-    while (words[nwords++] = strtok(NULL," \t\n\r\f")) continue;
+    while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
 
     // ielement,jelement,kelement = 1st args
     // if all 3 args are in element list, then parse this line

src/USER-CUDA/pppm_cuda.cpp

@@ -411,48 +411,47 @@ void PPPMCuda::init()
     // if no neighbor proc, value is from self since I have ghosts regardless
 
     int nplanes;
-    MPI_Status status;
 
     nplanes = nxlo_in - nxlo_out;
     if (comm->procneigh[0][0] != me)
       MPI_Sendrecv(&nplanes,1,MPI_INT,comm->procneigh[0][0],0,
                    &nxhi_ghost,1,MPI_INT,comm->procneigh[0][1],0,
-                   world,&status);
+                   world,MPI_STATUS_IGNORE);
     else nxhi_ghost = nplanes;
 
     nplanes = nxhi_out - nxhi_in;
     if (comm->procneigh[0][1] != me)
       MPI_Sendrecv(&nplanes,1,MPI_INT,comm->procneigh[0][1],0,
                    &nxlo_ghost,1,MPI_INT,comm->procneigh[0][0],
-                   0,world,&status);
+                   0,world,MPI_STATUS_IGNORE);
     else nxlo_ghost = nplanes;
 
     nplanes = nylo_in - nylo_out;
     if (comm->procneigh[1][0] != me)
       MPI_Sendrecv(&nplanes,1,MPI_INT,comm->procneigh[1][0],0,
                    &nyhi_ghost,1,MPI_INT,comm->procneigh[1][1],0,
-                   world,&status);
+                   world,MPI_STATUS_IGNORE);
     else nyhi_ghost = nplanes;
 
     nplanes = nyhi_out - nyhi_in;
     if (comm->procneigh[1][1] != me)
       MPI_Sendrecv(&nplanes,1,MPI_INT,comm->procneigh[1][1],0,
                    &nylo_ghost,1,MPI_INT,comm->procneigh[1][0],0,
-                   world,&status);
+                   world,MPI_STATUS_IGNORE);
     else nylo_ghost = nplanes;
 
     nplanes = nzlo_in - nzlo_out;
     if (comm->procneigh[2][0] != me)
       MPI_Sendrecv(&nplanes,1,MPI_INT,comm->procneigh[2][0],0,
                    &nzhi_ghost,1,MPI_INT,comm->procneigh[2][1],0,
-                   world,&status);
+                   world,MPI_STATUS_IGNORE);
     else nzhi_ghost = nplanes;
 
     nplanes = nzhi_out - nzhi_in;
     if (comm->procneigh[2][1] != me)
       MPI_Sendrecv(&nplanes,1,MPI_INT,comm->procneigh[2][1],0,
                    &nzlo_ghost,1,MPI_INT,comm->procneigh[2][0],0,
-                   world,&status);
+                   world,MPI_STATUS_IGNORE);
     else nzlo_ghost = nplanes;
 
     // test that ghost overlap is not bigger than my sub-domain
@@ -1291,7 +1290,7 @@ void PPPMCuda::poisson(int eflag, int vflag)
 {
 
 #ifndef FFT_CUFFT
-    PPPMOld::poisson();
+    PPPMOld::poisson(eflag,vflag);
     return;
 #endif
 #ifdef FFT_CUFFT
@@ -1413,10 +1412,6 @@ void PPPMCuda::slabcorr(int eflag)
   double dipole_all;
   MPI_Allreduce(&dipole,&dipole_all,1,MPI_DOUBLE,MPI_SUM,world);
 
-  // compute corrections
-
-  double e_slabcorr = 2.0*MY_PI*dipole_all*dipole_all/volume;
-
   //if (eflag) energy += qqrd2e*scale * e_slabcorr;
   // need to add a correction to make non-neutral systems and per-atom energy translationally invariant
   if (eflag || fabs(qsum) > SMALL)

src/USER-CUDA/pppm_cuda.h

@@ -98,7 +98,7 @@ class PPPMCuda : public PPPMOld {
 
   virtual void particle_map();
   virtual void make_rho();
-  void poisson(int, int);
+  virtual void poisson(int, int);
   virtual void fieldforce();
   virtual void slabcorr(int);
   double*** vdx_brick_tmp;

src/USER-CUDA/pppm_old.cpp

@@ -332,48 +332,47 @@ void PPPMOld::init()
     // if no neighbor proc, value is from self since I have ghosts regardless
 
     int nplanes;
-    MPI_Status status;
 
     nplanes = nxlo_in - nxlo_out;
     if (comm->procneigh[0][0] != me)
       MPI_Sendrecv(&nplanes,1,MPI_INT,comm->procneigh[0][0],0,
                    &nxhi_ghost,1,MPI_INT,comm->procneigh[0][1],0,
-                   world,&status);
+                   world,MPI_STATUS_IGNORE);
     else nxhi_ghost = nplanes;
 
     nplanes = nxhi_out - nxhi_in;
     if (comm->procneigh[0][1] != me)
       MPI_Sendrecv(&nplanes,1,MPI_INT,comm->procneigh[0][1],0,
                    &nxlo_ghost,1,MPI_INT,comm->procneigh[0][0],
-                   0,world,&status);
+                   0,world,MPI_STATUS_IGNORE);
     else nxlo_ghost = nplanes;
 
     nplanes = nylo_in - nylo_out;
     if (comm->procneigh[1][0] != me)
       MPI_Sendrecv(&nplanes,1,MPI_INT,comm->procneigh[1][0],0,
                    &nyhi_ghost,1,MPI_INT,comm->procneigh[1][1],0,
-                   world,&status);
+                   world,MPI_STATUS_IGNORE);
     else nyhi_ghost = nplanes;
 
     nplanes = nyhi_out - nyhi_in;
     if (comm->procneigh[1][1] != me)
       MPI_Sendrecv(&nplanes,1,MPI_INT,comm->procneigh[1][1],0,
                    &nylo_ghost,1,MPI_INT,comm->procneigh[1][0],0,
-                   world,&status);
+                   world,MPI_STATUS_IGNORE);
     else nylo_ghost = nplanes;
 
     nplanes = nzlo_in - nzlo_out;
     if (comm->procneigh[2][0] != me)
       MPI_Sendrecv(&nplanes,1,MPI_INT,comm->procneigh[2][0],0,
                    &nzhi_ghost,1,MPI_INT,comm->procneigh[2][1],0,
-                   world,&status);
+                   world,MPI_STATUS_IGNORE);
     else nzhi_ghost = nplanes;
 
     nplanes = nzhi_out - nzhi_in;
     if (comm->procneigh[2][1] != me)
       MPI_Sendrecv(&nplanes,1,MPI_INT,comm->procneigh[2][1],0,
                    &nzlo_ghost,1,MPI_INT,comm->procneigh[2][0],0,
-                   world,&status);
+                   world,MPI_STATUS_IGNORE);
     else nzlo_ghost = nplanes;
 
     // test that ghost overlap is not bigger than my sub-domain
@@ -704,7 +703,7 @@ void PPPMOld::compute(int eflag, int vflag)
   // return gradients (electric fields) in 3d brick decomposition
   // also performs per-atom calculations via poisson_peratom()
 
-  poisson();
+  poisson(eflag,vflag);
 
   // all procs communicate E-field values
   // to fill ghost cells surrounding their 3d bricks
@@ -1198,7 +1197,6 @@ void PPPMOld::brick2fft()
 {
   int i,n,ix,iy,iz;
   MPI_Request request;
-  MPI_Status status;
 
   // pack my ghosts for +x processor
   // pass data to self or +x processor
@@ -1215,7 +1213,7 @@ void PPPMOld::brick2fft()
   else {
     MPI_Irecv(buf2,nbuf,MPI_FFT_SCALAR,comm->procneigh[0][0],0,world,&request);
     MPI_Send(buf1,n,MPI_FFT_SCALAR,comm->procneigh[0][1],0,world);
-    MPI_Wait(&request,&status);
+    MPI_Wait(&request,MPI_STATUS_IGNORE);
   }
 
   n = 0;
@@ -1239,7 +1237,7 @@ void PPPMOld::brick2fft()
   else {
     MPI_Irecv(buf2,nbuf,MPI_FFT_SCALAR,comm->procneigh[0][1],0,world,&request);
     MPI_Send(buf1,n,MPI_FFT_SCALAR,comm->procneigh[0][0],0,world);
-    MPI_Wait(&request,&status);
+    MPI_Wait(&request,MPI_STATUS_IGNORE);
   }
 
   n = 0;
@@ -1263,7 +1261,7 @@ void PPPMOld::brick2fft()
   else {
     MPI_Irecv(buf2,nbuf,MPI_FFT_SCALAR,comm->procneigh[1][0],0,world,&request);
     MPI_Send(buf1,n,MPI_FFT_SCALAR,comm->procneigh[1][1],0,world);
-    MPI_Wait(&request,&status);
+    MPI_Wait(&request,MPI_STATUS_IGNORE);
   }
 
   n = 0;
@@ -1287,7 +1285,7 @@ void PPPMOld::brick2fft()
   else {
     MPI_Irecv(buf2,nbuf,MPI_FFT_SCALAR,comm->procneigh[1][1],0,world,&request);
     MPI_Send(buf1,n,MPI_FFT_SCALAR,comm->procneigh[1][0],0,world);
-    MPI_Wait(&request,&status);
+    MPI_Wait(&request,MPI_STATUS_IGNORE);
   }
 
   n = 0;
@@ -1311,7 +1309,7 @@ void PPPMOld::brick2fft()
   else {
     MPI_Irecv(buf2,nbuf,MPI_FFT_SCALAR,comm->procneigh[2][0],0,world,&request);
     MPI_Send(buf1,n,MPI_FFT_SCALAR,comm->procneigh[2][1],0,world);
-    MPI_Wait(&request,&status);
+    MPI_Wait(&request,MPI_STATUS_IGNORE);
   }
 
   n = 0;
@@ -1335,7 +1333,7 @@ void PPPMOld::brick2fft()
   else {
     MPI_Irecv(buf2,nbuf,MPI_FFT_SCALAR,comm->procneigh[2][1],0,world,&request);
     MPI_Send(buf1,n,MPI_FFT_SCALAR,comm->procneigh[2][0],0,world);
-    MPI_Wait(&request,&status);
+    MPI_Wait(&request,MPI_STATUS_IGNORE);
   }
 
   n = 0;
@@ -1366,7 +1364,6 @@ void PPPMOld::fillbrick()
 {
   int i,n,ix,iy,iz;
   MPI_Request request;
-  MPI_Status status;
 
   // pack my real cells for +z processor
   // pass data to self or +z processor
@@ -1386,7 +1383,7 @@ void PPPMOld::fillbrick()
   else {
     MPI_Irecv(buf2,nbuf,MPI_FFT_SCALAR,comm->procneigh[2][0],0,world,&request);
     MPI_Send(buf1,n,MPI_FFT_SCALAR,comm->procneigh[2][1],0,world);
-    MPI_Wait(&request,&status);
+    MPI_Wait(&request,MPI_STATUS_IGNORE);
   }
 
   n = 0;
@@ -1416,7 +1413,7 @@ void PPPMOld::fillbrick()
   else {
     MPI_Irecv(buf2,nbuf,MPI_FFT_SCALAR,comm->procneigh[2][1],0,world,&request);
     MPI_Send(buf1,n,MPI_FFT_SCALAR,comm->procneigh[2][0],0,world);
-    MPI_Wait(&request,&status);
+    MPI_Wait(&request,MPI_STATUS_IGNORE);
   }
 
   n = 0;
@@ -1446,7 +1443,7 @@ void PPPMOld::fillbrick()
   else {
     MPI_Irecv(buf2,nbuf,MPI_FFT_SCALAR,comm->procneigh[1][0],0,world,&request);
     MPI_Send(buf1,n,MPI_FFT_SCALAR,comm->procneigh[1][1],0,world);
-    MPI_Wait(&request,&status);
+    MPI_Wait(&request,MPI_STATUS_IGNORE);
   }
 
   n = 0;
@@ -1476,7 +1473,7 @@ void PPPMOld::fillbrick()
   else {
     MPI_Irecv(buf2,nbuf,MPI_FFT_SCALAR,comm->procneigh[1][1],0,world,&request);
     MPI_Send(buf1,n,MPI_FFT_SCALAR,comm->procneigh[1][0],0,world);
-    MPI_Wait(&request,&status);
+    MPI_Wait(&request,MPI_STATUS_IGNORE);
   }
 
   n = 0;
@@ -1506,7 +1503,7 @@ void PPPMOld::fillbrick()
   else {
     MPI_Irecv(buf2,nbuf,MPI_FFT_SCALAR,comm->procneigh[0][0],0,world,&request);
     MPI_Send(buf1,n,MPI_FFT_SCALAR,comm->procneigh[0][1],0,world);
-    MPI_Wait(&request,&status);
+    MPI_Wait(&request,MPI_STATUS_IGNORE);
   }
 
   n = 0;
@@ -1536,7 +1533,7 @@ void PPPMOld::fillbrick()
   else {
     MPI_Irecv(buf2,nbuf,MPI_FFT_SCALAR,comm->procneigh[0][1],0,world,&request);
     MPI_Send(buf1,n,MPI_FFT_SCALAR,comm->procneigh[0][0],0,world);
-    MPI_Wait(&request,&status);
+    MPI_Wait(&request,MPI_STATUS_IGNORE);
   }
 
   n = 0;
@@ -1557,7 +1554,6 @@ void PPPMOld::fillbrick_peratom()
 {
   int i,n,ix,iy,iz;
   MPI_Request request;
-  MPI_Status status;
 
   // pack my real cells for +z processor
   // pass data to self or +z processor
@@ -1584,7 +1580,7 @@ void PPPMOld::fillbrick_peratom()
     MPI_Irecv(buf4,nbuf_peratom,MPI_FFT_SCALAR,
               comm->procneigh[2][0],0,world,&request);
     MPI_Send(buf3,n,MPI_FFT_SCALAR,comm->procneigh[2][1],0,world);
-    MPI_Wait(&request,&status);
+    MPI_Wait(&request,MPI_STATUS_IGNORE);
   }
 
   n = 0;
@@ -1627,7 +1623,7 @@ void PPPMOld::fillbrick_peratom()
     MPI_Irecv(buf4,nbuf_peratom,MPI_FFT_SCALAR,
               comm->procneigh[2][1],0,world,&request);
     MPI_Send(buf3,n,MPI_FFT_SCALAR,comm->procneigh[2][0],0,world);
-    MPI_Wait(&request,&status);
+    MPI_Wait(&request,MPI_STATUS_IGNORE);
   }
 
   n = 0;
@@ -1670,7 +1666,7 @@ void PPPMOld::fillbrick_peratom()
     MPI_Irecv(buf4,nbuf_peratom,MPI_FFT_SCALAR,
               comm->procneigh[1][0],0,world,&request);
     MPI_Send(buf3,n,MPI_FFT_SCALAR,comm->procneigh[1][1],0,world);
-    MPI_Wait(&request,&status);
+    MPI_Wait(&request,MPI_STATUS_IGNORE);
   }
 
   n = 0;
@@ -1713,7 +1709,7 @@ void PPPMOld::fillbrick_peratom()
     MPI_Irecv(buf4,nbuf_peratom,MPI_FFT_SCALAR,
               comm->procneigh[1][1],0,world,&request);
     MPI_Send(buf3,n,MPI_FFT_SCALAR,comm->procneigh[1][0],0,world);
-    MPI_Wait(&request,&status);
+    MPI_Wait(&request,MPI_STATUS_IGNORE);
   }
 
   n = 0;
@@ -1756,7 +1752,7 @@ void PPPMOld::fillbrick_peratom()
     MPI_Irecv(buf4,nbuf_peratom,MPI_FFT_SCALAR,
               comm->procneigh[0][0],0,world,&request);
     MPI_Send(buf3,n,MPI_FFT_SCALAR,comm->procneigh[0][1],0,world);
-    MPI_Wait(&request,&status);
+    MPI_Wait(&request,MPI_STATUS_IGNORE);
   }
 
   n = 0;
@@ -1799,7 +1795,7 @@ void PPPMOld::fillbrick_peratom()
     MPI_Irecv(buf4,nbuf_peratom,MPI_FFT_SCALAR,
               comm->procneigh[0][1],0,world,&request);
     MPI_Send(buf3,n,MPI_FFT_SCALAR,comm->procneigh[0][0],0,world);
-    MPI_Wait(&request,&status);
+    MPI_Wait(&request,MPI_STATUS_IGNORE);
   }
 
   n = 0;
@@ -1914,7 +1910,7 @@ void PPPMOld::make_rho()
    FFT-based Poisson solver
 ------------------------------------------------------------------------- */
 
-void PPPMOld::poisson()
+void PPPMOld::poisson(int,int)
 {
   int i,j,k,n;
   double eng;
@@ -2245,7 +2241,6 @@ void PPPMOld::fieldforce_peratom()
 
   double *q = atom->q;
   double **x = atom->x;
-  double **f = atom->f;
 
   int nlocal = atom->nlocal;
 
@@ -2578,7 +2573,7 @@ void PPPMOld::compute_group_group(int groupbit_A, int groupbit_B, int BA_flag)
     error->all(FLERR,"Cannot (yet) use K-space slab "
                "correction with compute group/group");
 
-  int i,j;
+  int i;
 
   if (!group_allocate_flag) {
     allocate_groups();
@@ -2590,11 +2585,6 @@ void PPPMOld::compute_group_group(int groupbit_A, int groupbit_B, int BA_flag)
   f2group[1] = 0; //force in y-direction
   f2group[2] = 0; //force in z-direction
 
-  double *q = atom->q;
-  int nlocal = atom->nlocal;
-  int *mask = atom->mask;
-
-
   // map my particle charge onto my local 3d density grid
 
   make_rho_groups(groupbit_A,groupbit_B,BA_flag);
@@ -2758,7 +2748,6 @@ void PPPMOld::make_rho_groups(int groupbit_A, int groupbit_B, int BA_flag)
 void PPPMOld::poisson_groups(int BA_flag)
 {
   int i,j,k,n;
-  double eng;
 
   // reuse memory (already declared)
 

src/USER-CUDA/pppm_old.h

@@ -116,7 +116,7 @@ class PPPMOld : public KSpace {
   virtual void brick2fft();
   virtual void fillbrick();
   virtual void fillbrick_peratom();
-  virtual void poisson();
+  virtual void poisson(int,int);
   virtual void poisson_peratom();
   virtual void fieldforce();
   virtual void fieldforce_peratom();

src/USER-CUDA/verlet_cuda.cpp

@@ -105,8 +105,6 @@ void VerletCuda::setup()
   atom->setup();
 
   cuda_shared_atom*   cu_atom   = & cuda->shared_data.atom;
-  cuda_shared_domain* cu_domain = & cuda->shared_data.domain;
-  cuda_shared_pair*   cu_pair   = & cuda->shared_data.pair;
   cu_atom->update_nlocal = 1;
   cu_atom->update_nmax = 1;
 
@@ -408,8 +406,6 @@ void VerletCuda::setup_minimal(int flag)
   //cuda->allocate();
 
   cuda_shared_atom*   cu_atom   = & cuda->shared_data.atom;
-  cuda_shared_domain* cu_domain = & cuda->shared_data.domain;
-  cuda_shared_pair*   cu_pair   = & cuda->shared_data.pair;
   cu_atom->update_nlocal = 1;
   cu_atom->update_nmax = 1;
 
@@ -590,20 +586,9 @@ void VerletCuda::run(int n)
 
   cuda->setTimingsZero();
 
-  static double testtime = 0.0;
-  //                                my_gettime(CLOCK_REALTIME,&starttime);
-  //                                  my_gettime(CLOCK_REALTIME,&endtime);
-  //                                testtime+=endtime.tv_sec-starttime.tv_sec+1.0*(endtime.tv_nsec-starttime.tv_nsec)/1000000000;
-  //                                 printf("Time: %lf\n",testtime);*/
-
-
-  cuda_shared_domain* cu_domain = & cuda->shared_data.domain;
-
   int nflag, ntimestep, sortflag;
 
-  int n_initial_integrate = modify_cuda->n_initial_integrate;
   int n_post_integrate = modify_cuda->n_post_integrate;
-  int n_final_integrate = modify_cuda->n_final_integrate;
   int n_pre_exchange = modify_cuda->n_pre_exchange;
   int n_pre_neighbor = modify_cuda->n_pre_neighbor;
   int n_pre_force = modify_cuda->n_pre_force;
@@ -694,7 +679,7 @@ void VerletCuda::run(int n)
         my_gettime(CLOCK_REALTIME, &starttime);
         timer->stamp();
         comm->forward_comm(1);
-        timer->stamp(TIME_COMM);
+        timer->stamp(Timer::COMM);
         my_gettime(CLOCK_REALTIME, &endtime);
         cuda->shared_data.cuda_timings.comm_forward_total +=
           endtime.tv_sec - starttime.tv_sec + 1.0 * (endtime.tv_nsec - starttime.tv_nsec) / 1000000000;
@@ -714,7 +699,7 @@ void VerletCuda::run(int n)
         //start force calculation asynchronus
         cuda->shared_data.comm.comm_phase = 1;
         force->pair->compute(eflag, vflag);
-        timer->stamp(TIME_PAIR);
+        timer->stamp(Timer::PAIR);
         //CudaWrapper_Sync();
 
         //download comm buffers from GPU, perform MPI communication and upload buffers again
@@ -723,11 +708,11 @@ void VerletCuda::run(int n)
         my_gettime(CLOCK_REALTIME, &endtime);
         cuda->shared_data.cuda_timings.comm_forward_total +=
           endtime.tv_sec - starttime.tv_sec + 1.0 * (endtime.tv_nsec - starttime.tv_nsec) / 1000000000;
-        timer->stamp(TIME_COMM);
+        timer->stamp(Timer::COMM);
 
         //wait for force calculation
         CudaWrapper_Sync();
-        timer->stamp(TIME_PAIR);
+        timer->stamp(Timer::PAIR);
 
         //unpack communication buffers
         my_gettime(CLOCK_REALTIME, &starttime);
@@ -736,7 +721,7 @@ void VerletCuda::run(int n)
         cuda->shared_data.cuda_timings.comm_forward_total +=
           endtime.tv_sec - starttime.tv_sec + 1.0 * (endtime.tv_nsec - starttime.tv_nsec) / 1000000000;
 
-        timer->stamp(TIME_COMM);
+        timer->stamp(Timer::COMM);
         MYDBG(printf("# CUDA VerletCuda::iterate: communicate done\n");)
         cuda->shared_data.cuda_timings.test1 +=
           endtotal.tv_sec - starttotal.tv_sec + 1.0 * (endtotal.tv_nsec - starttotal.tv_nsec) / 1000000000;
@@ -747,7 +732,7 @@ void VerletCuda::run(int n)
         my_gettime(CLOCK_REALTIME, &endtime);
         cuda->shared_data.cuda_timings.comm_forward_total +=
           endtime.tv_sec - starttime.tv_sec + 1.0 * (endtime.tv_nsec - starttime.tv_nsec) / 1000000000;
-        timer->stamp(TIME_COMM);
+        timer->stamp(Timer::COMM);
         MYDBG(printf("# CUDA VerletCuda::iterate: communicate done\n");)
       }
     } else {
@@ -837,7 +822,7 @@ void VerletCuda::run(int n)
       cuda->shared_data.buffer_new = 2;
 
       MYDBG(printf("# CUDA VerletCuda::iterate: neighbor build\n");)
-      timer->stamp(TIME_COMM);
+      timer->stamp(Timer::COMM);
       my_gettime(CLOCK_REALTIME, &endtime);
       cuda->shared_data.cuda_timings.test2 +=
         endtime.tv_sec - starttime.tv_sec + 1.0 * (endtime.tv_nsec - starttime.tv_nsec) / 1000000000;
@@ -845,7 +830,7 @@ void VerletCuda::run(int n)
       //rebuild neighbor list
       test_atom(testatom, "Pre Neighbor");
       neighbor->build(0);
-      timer->stamp(TIME_NEIGHBOR);
+      timer->stamp(Timer::NEIGH);
       MYDBG(printf("# CUDA VerletCuda::iterate: neighbor done\n");)
       //if bonded interactions are used (in this case collect_forces_later is true), transfer data which only changes upon exchange/border routines from GPU to CPU
       if(cuda->shared_data.pair.collect_forces_later) {
@@ -932,7 +917,7 @@ void VerletCuda::run(int n)
       if(not cuda->shared_data.pair.collect_forces_later)
         CudaWrapper_Sync();
 
-      timer->stamp(TIME_PAIR);
+      timer->stamp(Timer::PAIR);
     }
 
     //calculate bonded interactions
@@ -942,11 +927,11 @@ void VerletCuda::run(int n)
       if(n_pre_force == 0) Verlet::force_clear();
       else  cuda->cu_f->downloadAsync(2);
 
-      timer->stamp(TIME_PAIR);
+      timer->stamp(Timer::PAIR);
 
       if(neighbor->lastcall == update->ntimestep) {
         neighbor->build_topology();
-        timer->stamp(TIME_NEIGHBOR);
+        timer->stamp(Timer::NEIGH);
       }
 
       test_atom(testatom, "pre bond force");
@@ -959,7 +944,7 @@ void VerletCuda::run(int n)
 
       if(force->improper) force->improper->compute(eflag, vflag);
 
-      timer->stamp(TIME_BOND);
+      timer->stamp(Timer::BOND);
     }
 
     //collect forces in case pair force and bonded interactions were overlapped, and either no KSPACE or a GPU KSPACE style is used
@@ -984,7 +969,7 @@ void VerletCuda::run(int n)
 
       if(vflag) cuda->cu_virial->download();
 
-      timer->stamp(TIME_PAIR);
+      timer->stamp(Timer::PAIR);
 
       my_gettime(CLOCK_REALTIME, &endtime);
       cuda->shared_data.cuda_timings.pair_force_collection +=
@@ -1002,7 +987,7 @@ void VerletCuda::run(int n)
         if(n_pre_force == 0) Verlet::force_clear();
         else  cuda->cu_f->downloadAsync(2);
 
-        timer->stamp(TIME_PAIR);
+        timer->stamp(Timer::PAIR);
       }
 
       force->kspace->compute(eflag, vflag);
@@ -1010,7 +995,7 @@ void VerletCuda::run(int n)
       if((not cuda->shared_data.pppm.cudable_force) && (not cuda->shared_data.pair.collect_forces_later))
         cuda->uploadAll();
 
-      timer->stamp(TIME_KSPACE);
+      timer->stamp(Timer::KSPACE);
     }
 
     //collect forces in case pair forces and kspace was overlaped
@@ -1033,7 +1018,7 @@ void VerletCuda::run(int n)
 
       if(vflag) cuda->cu_virial->download();
 
-      timer->stamp(TIME_PAIR);
+      timer->stamp(Timer::PAIR);
 
       my_gettime(CLOCK_REALTIME, &endtime);
       cuda->shared_data.cuda_timings.pair_force_collection +=
@@ -1043,7 +1028,7 @@ void VerletCuda::run(int n)
     //send forces on ghost atoms back to other GPU: THIS SHOULD NEVER HAPPEN
     if(force->newton) {
       comm->reverse_comm();
-      timer->stamp(TIME_COMM);
+      timer->stamp(Timer::COMM);
     }
 
     test_atom(testatom, "post force");
@@ -1069,7 +1054,7 @@ void VerletCuda::run(int n)
 
       timer->stamp();
       output->write(ntimestep);
-      timer->stamp(TIME_OUTPUT);
+      timer->stamp(Timer::OUTPUT);
     }
 
 
@@ -1117,8 +1102,7 @@ void VerletCuda::force_clear()
 
   if(cuda->cu_torque) cuda->cu_torque->memset_device(0);
 
-  return;
+#if 0
-
   //The rest should not be necessary
   int i;
 
@@ -1179,9 +1163,10 @@ void VerletCuda::force_clear()
       }
     }
   }
+#endif
 }
 
-void VerletCuda::test_atom(int aatom, char* string)  //printing properties of one atom for test purposes
+void VerletCuda::test_atom(int aatom, const char* string)  //printing properties of one atom for test purposes
 {
   if(not dotestatom) return;
 
@@ -1192,7 +1177,9 @@ void VerletCuda::test_atom(int aatom, char* string)  //printing properties of on
   for(int i = 0; i < atom->nlocal + atom->nghost; i++) {
     if((atom->tag[i] == aatom) && (i < atom->nlocal)) {
 
-      printf("%i # CUDA %s: %i %i %e %e %e %i ", comm->me, string, update->ntimestep, atom->tag[i], atom->x[i][0], atom->v[i][0], atom->f[i][0], i);
+      printf("%i # CUDA %s: " BIGINT_FORMAT " %i %e %e %e %i ",
+             comm->me, string, update->ntimestep, atom->tag[i],
+             atom->x[i][0], atom->v[i][0], atom->f[i][0], i);
 
       if(atom->molecular && (i < atom->nlocal)) {
         printf(" // %i %i %i ", atom->num_bond[i], atom->num_angle[i], atom->num_dihedral[i]);

src/USER-CUDA/verlet_cuda.h

@@ -43,7 +43,7 @@ class VerletCuda : public Verlet
                  void setup_minimal(int);
                   void run(int);
 
-                void test_atom(int atom,char* astring); //debugging purpose
+                void test_atom(int atom,const char* astring); //debugging purpose
                 int dotestatom;        //debugging purpose
 
         protected:

src/USER-INTEL/verlet_split_intel.cpp

@@ -516,8 +516,6 @@ void VerletSplitIntel::rk_setup()
 
 void VerletSplitIntel::r2k_comm()
 {
-  MPI_Status status;
-
   int n = 0;
   if (master) n = atom->nlocal;
   MPI_Gatherv(atom->x[0],n*3,MPI_DOUBLE,atom->x[0],xsize,xdisp,
@@ -531,7 +529,7 @@ void VerletSplitIntel::r2k_comm()
     MPI_Send(flags,2,MPI_INT,0,0,block);
   } else if (!master) {
     int flags[2];
-    MPI_Recv(flags,2,MPI_DOUBLE,1,0,block,&status);
+    MPI_Recv(flags,2,MPI_DOUBLE,1,0,block,MPI_STATUS_IGNORE);
     eflag = flags[0]; vflag = flags[1];
   }
 
@@ -542,8 +540,8 @@ void VerletSplitIntel::r2k_comm()
       MPI_Send(domain->boxlo,3,MPI_DOUBLE,0,0,block);
       MPI_Send(domain->boxhi,3,MPI_DOUBLE,0,0,block);
     } else if (!master) {
-      MPI_Recv(domain->boxlo,3,MPI_DOUBLE,1,0,block,&status);
+      MPI_Recv(domain->boxlo,3,MPI_DOUBLE,1,0,block,MPI_STATUS_IGNORE);
-      MPI_Recv(domain->boxhi,3,MPI_DOUBLE,1,0,block,&status);
+      MPI_Recv(domain->boxhi,3,MPI_DOUBLE,1,0,block,MPI_STATUS_IGNORE);
       domain->set_global_box();
       domain->set_local_box();
       force->kspace->setup();

src/USER-LB/fix_lb_fluid.cpp

@@ -802,7 +802,6 @@ void FixLbFluid::calc_fluidforce(void)
   double **x = atom->x;
   int i,j,k,m;
   MPI_Request requests[20];
-  MPI_Status statuses[20];
   double forceloc[3],force[3];
   double torqueloc[3],torque[3];
   
@@ -901,7 +900,7 @@ void FixLbFluid::calc_fluidforce(void)
   MPI_Irecv(&Fftempx[2][0][0][0],1,passxtemp,comm->procneigh[0][0],30,world,&requests[7]);
   MPI_Irecv(&Fftempx[3][0][0][0],1,passxtemp,comm->procneigh[0][0],40,world,&requests[8]);
   MPI_Irecv(&Fftempx[4][0][0][0],1,passxtemp,comm->procneigh[0][0],50,world,&requests[9]);
-  MPI_Waitall(10,requests,statuses);
+  MPI_Waitall(10,requests,MPI_STATUS_IGNORE);
   
   for(j=0; j<subNby+3; j++){
     for(k=0; k<subNbz+3; k++){
@@ -927,7 +926,7 @@ void FixLbFluid::calc_fluidforce(void)
   MPI_Irecv(&Fftempy[0][2][0][0],1,passytemp,comm->procneigh[1][0],30,world,&requests[7]);
   MPI_Irecv(&Fftempy[0][3][0][0],1,passytemp,comm->procneigh[1][0],40,world,&requests[8]);
   MPI_Irecv(&Fftempy[0][4][0][0],1,passytemp,comm->procneigh[1][0],50,world,&requests[9]);
-  MPI_Waitall(10,requests,statuses);
+  MPI_Waitall(10,requests,MPI_STATUS_IGNORE);
 
   for(i=0; i<subNbx+3; i++){
     for(k=0; k<subNbz+3; k++){
@@ -953,7 +952,7 @@ void FixLbFluid::calc_fluidforce(void)
   MPI_Irecv(&Fftempz[0][0][2][0],1,passztemp,comm->procneigh[2][0],30,world,&requests[7]);
   MPI_Irecv(&Fftempz[0][0][3][0],1,passztemp,comm->procneigh[2][0],40,world,&requests[8]);
   MPI_Irecv(&Fftempz[0][0][4][0],1,passztemp,comm->procneigh[2][0],50,world,&requests[9]);
-  MPI_Waitall(10,requests,statuses);  
+  MPI_Waitall(10,requests,MPI_STATUS_IGNORE);  
 
   for(i=0; i<subNbx+3; i++){
     for(j=0; j<subNby+3; j++){
@@ -1837,7 +1836,6 @@ void FixLbFluid::initialize_feq(void)
 {
   int i,j,k,p;
   MPI_Request requests[8];
-  MPI_Status statuses[8];
   int numrequests;
 
   // If using the standary LB integrator, do not need to send feqn.
@@ -1870,7 +1868,7 @@ void FixLbFluid::initialize_feq(void)
       MPI_Isend(&feqn[subNbx-2][1][1][0],1,passxf,comm->procneigh[0][1],20,world,&requests[6]);
       MPI_Irecv(&feqn[subNbx-1][1][1][0],1,passxf,comm->procneigh[0][1],10,world,&requests[7]);
     }  
-    MPI_Waitall(numrequests,requests,statuses);
+    MPI_Waitall(numrequests,requests,MPI_STATUS_IGNORE);
     
     for(i=0; i<numrequests; i++)
       requests[i]=MPI_REQUEST_NULL;
@@ -1884,7 +1882,7 @@ void FixLbFluid::initialize_feq(void)
       MPI_Isend(&feqn[0][subNby-2][1][0],1,passyf,comm->procneigh[1][1],20,world,&requests[6]);
       MPI_Irecv(&feqn[0][subNby-1][1][0],1,passyf,comm->procneigh[1][1],10,world,&requests[7]);
     }
-    MPI_Waitall(numrequests,requests,statuses);
+    MPI_Waitall(numrequests,requests,MPI_STATUS_IGNORE);
     
     for(i=0; i<numrequests; i++)
       requests[i]=MPI_REQUEST_NULL;
@@ -1898,7 +1896,7 @@ void FixLbFluid::initialize_feq(void)
       MPI_Isend(&feqn[0][0][subNbz-2][0],1,passzf,comm->procneigh[2][1],20,world,&requests[6]);
       MPI_Irecv(&feqn[0][0][subNbz-1][0],1,passzf,comm->procneigh[2][1],10,world,&requests[7]);
     } 
-    MPI_Waitall(numrequests,requests,statuses);
+    MPI_Waitall(numrequests,requests,MPI_STATUS_IGNORE);
     
     //Save feqold.
     if(typeLB == 2){
@@ -1926,7 +1924,7 @@ void FixLbFluid::initialize_feq(void)
       MPI_Irecv(&feqoldn[0][1][1][0],1,passxf,comm->procneigh[0][0],20,world,&requests[5]);
       MPI_Isend(&feqoldn[subNbx-2][1][1][0],1,passxf,comm->procneigh[0][1],20,world,&requests[6]);
       MPI_Irecv(&feqoldn[subNbx-1][1][1][0],1,passxf,comm->procneigh[0][1],10,world,&requests[7]);  
-      MPI_Waitall(8,requests,statuses);
+      MPI_Waitall(8,requests,MPI_STATUS_IGNORE);
       
       for(i=0; i<8; i++)
 	requests[i]=MPI_REQUEST_NULL;
@@ -1938,7 +1936,7 @@ void FixLbFluid::initialize_feq(void)
       MPI_Irecv(&feqoldn[0][0][1][0],1,passyf,comm->procneigh[1][0],20,world,&requests[5]);   
       MPI_Isend(&feqoldn[0][subNby-2][1][0],1,passyf,comm->procneigh[1][1],20,world,&requests[6]);
       MPI_Irecv(&feqoldn[0][subNby-1][1][0],1,passyf,comm->procneigh[1][1],10,world,&requests[7]);
-      MPI_Waitall(8,requests,statuses);
+      MPI_Waitall(8,requests,MPI_STATUS_IGNORE);
       
       for(i=0; i<8; i++)
 	requests[i]=MPI_REQUEST_NULL;
@@ -1950,7 +1948,7 @@ void FixLbFluid::initialize_feq(void)
       MPI_Irecv(&feqoldn[0][0][0][0],1,passzf,comm->procneigh[2][0],20,world,&requests[5]);
       MPI_Isend(&feqoldn[0][0][subNbz-2][0],1,passzf,comm->procneigh[2][1],20,world,&requests[6]);
       MPI_Irecv(&feqoldn[0][0][subNbz-1][0],1,passzf,comm->procneigh[2][1],10,world,&requests[7]); 
-      MPI_Waitall(8,requests,statuses);
+      MPI_Waitall(8,requests,MPI_STATUS_IGNORE);
     }
     parametercalc_full();
   }
@@ -2325,9 +2323,7 @@ void FixLbFluid::equilibriumdist19(int xstart, int xend, int ystart, int yend, i
 void FixLbFluid::parametercalc_full(void)
 {
   MPI_Request requests[4];
-  MPI_Status statuses[4];
   MPI_Request requests2[12];
-  MPI_Status statuses2[12];
   int numrequests;
   int i;
 
@@ -2343,7 +2339,7 @@ void FixLbFluid::parametercalc_full(void)
   MPI_Isend(&f_lb[subNbx-2][1][1][0],1,passxf,comm->procneigh[0][1],20,world,&requests[2]);
   MPI_Irecv(&f_lb[subNbx-1][1][1][0],1,passxf,comm->procneigh[0][1],10,world,&requests[3]);
   parametercalc_part(1,subNbx-1,1,subNby-1,1,subNbz-1);
-  MPI_Waitall(4,requests,statuses);
+  MPI_Waitall(4,requests,MPI_STATUS_IGNORE);
 
   for(i=0; i<4; i++)
     requests[i]=MPI_REQUEST_NULL;
@@ -2353,7 +2349,7 @@ void FixLbFluid::parametercalc_full(void)
   MPI_Irecv(&f_lb[0][subNby-1][1][0],1,passyf,comm->procneigh[1][1],10,world,&requests[3]);
   parametercalc_part(0,1,1,subNby-1,1,subNbz-1);
   parametercalc_part(subNbx-1,subNbx,1,subNby-1,1,subNbz-1);
-  MPI_Waitall(4,requests,statuses);
+  MPI_Waitall(4,requests,MPI_STATUS_IGNORE);
 
   for(i=0; i<4; i++)
     requests[i]=MPI_REQUEST_NULL;
@@ -2363,7 +2359,7 @@ void FixLbFluid::parametercalc_full(void)
   MPI_Irecv(&f_lb[0][0][subNbz-1][0],1,passzf,comm->procneigh[2][1],10,world,&requests[3]);
   parametercalc_part(0,subNbx,0,1,1,subNbz-1);
   parametercalc_part(0,subNbx,subNby-1,subNby,1,subNbz-1);
-  MPI_Waitall(4,requests,statuses);
+  MPI_Waitall(4,requests,MPI_STATUS_IGNORE);
   
   parametercalc_part(0,subNbx,0,subNby,0,1);
   parametercalc_part(0,subNbx,0,subNby,subNbz-1,subNbz);
@@ -2391,7 +2387,7 @@ void FixLbFluid::parametercalc_full(void)
     MPI_Irecv(&density_lb[subNbx+1][0][0],1,passxrho,comm->procneigh[0][1],50,world,&requests2[10]);
     MPI_Irecv(&density_lb[subNbx+2][0][0],1,passxrho,comm->procneigh[0][0],60,world,&requests2[11]);
   }
-  MPI_Waitall(numrequests,requests2,statuses2);
+  MPI_Waitall(numrequests,requests2,MPI_STATUS_IGNORE);
 
   for(i=0; i<numrequests; i++)
     requests2[i]=MPI_REQUEST_NULL;
@@ -2409,7 +2405,7 @@ void FixLbFluid::parametercalc_full(void)
     MPI_Irecv(&density_lb[0][subNby+1][0],1,passyrho,comm->procneigh[1][1],50,world,&requests2[10]);
     MPI_Irecv(&density_lb[0][subNby+2][0],1,passyrho,comm->procneigh[1][0],60,world,&requests2[11]);
   }
-  MPI_Waitall(numrequests,requests2,statuses2);
+  MPI_Waitall(numrequests,requests2,MPI_STATUS_IGNORE);
 
   for(i=0; i<12; i++)
     requests2[i]=MPI_REQUEST_NULL;
@@ -2438,7 +2434,7 @@ void FixLbFluid::parametercalc_full(void)
       requestcount=requestcount+3;
     }
   }    
-  MPI_Waitall(requestcount,requests2,statuses2); 
+  MPI_Waitall(requestcount,requests2,MPI_STATUS_IGNORE); 
 
 }
 
@@ -2670,7 +2666,6 @@ void FixLbFluid::update_full15(void)
    MPI_Request req_send15,req_recv15;
    MPI_Request req_send25,req_recv25;
    MPI_Request requests[8];
-   MPI_Status statuses[8];
    int numrequests;
    double tmp1;
    MPI_Status status;
@@ -2706,7 +2701,7 @@ void FixLbFluid::update_full15(void)
        MPI_Irecv(&feqn[subNbx-1][1][1][0],1,passxf,comm->procneigh[0][1],10,world,&requests[7]);
      }
      update_periodic(2,subNbx-2,2,subNby-2,2,subNbz-2);
-     MPI_Waitall(numrequests,requests,statuses);
+     MPI_Waitall(numrequests,requests,MPI_STATUS_IGNORE);
 
 
      for(i=0; i<numrequests; i++)
@@ -2723,7 +2718,7 @@ void FixLbFluid::update_full15(void)
      }
      update_periodic(1,2,2,subNby-2,2,subNbz-2);
      update_periodic(subNbx-2,subNbx-1,2,subNby-2,2,subNbz-2);
-     MPI_Waitall(numrequests,requests,statuses);
+     MPI_Waitall(numrequests,requests,MPI_STATUS_IGNORE);
      
      for(i=0; i<numrequests; i++)
        requests[i]=MPI_REQUEST_NULL;
@@ -2739,7 +2734,7 @@ void FixLbFluid::update_full15(void)
      } 
      update_periodic(1,subNbx-1,1,2,2,subNbz-2);
      update_periodic(1,subNbx-1,subNby-2,subNby-1,2,subNbz-2);
-     MPI_Waitall(numrequests,requests,statuses);
+     MPI_Waitall(numrequests,requests,MPI_STATUS_IGNORE);
 
      if(typeLB==1){
        update_periodic(1,subNbx-1,1,subNby-1,1,2);
@@ -2981,7 +2976,7 @@ void FixLbFluid::update_full15(void)
        MPI_Irecv(&feqn[subNbx-1][1][1][0],1,passxf,comm->procneigh[0][1],10,world,&requests[7]);
      }
      update_periodic(2,subNbx-2,2,subNby-2,2,subNbz-2);
-     MPI_Waitall(numrequests,requests,statuses);
+     MPI_Waitall(numrequests,requests,MPI_STATUS_IGNORE);
 
      for(i=0; i<numrequests; i++)
        requests[i]=MPI_REQUEST_NULL;
@@ -2997,7 +2992,7 @@ void FixLbFluid::update_full15(void)
      }
      update_periodic(1,2,2,subNby-2,2,subNbz-2);
      update_periodic(subNbx-2,subNbx-1,2,subNby-2,2,subNbz-2);
-     MPI_Waitall(numrequests,requests,statuses);
+     MPI_Waitall(numrequests,requests,MPI_STATUS_IGNORE);
 
      for(i=0; i<numrequests; i++)
        requests[i]=MPI_REQUEST_NULL;
@@ -3013,7 +3008,7 @@ void FixLbFluid::update_full15(void)
      }  
      update_periodic(1,subNbx-1,1,2,2,subNbz-2);
      update_periodic(1,subNbx-1,subNby-2,subNby-1,2,subNbz-2);
-     MPI_Waitall(numrequests,requests,statuses);
+     MPI_Waitall(numrequests,requests,MPI_STATUS_IGNORE);
      
      update_periodic(1,subNbx-1,1,subNby-1,1,2);
      update_periodic(1,subNbx-1,1,subNby-1,subNbz-2,subNbz-1);
@@ -3031,7 +3026,6 @@ void FixLbFluid::update_full19(void)
   MPI_Request req_send15,req_recv15;
   MPI_Request req_send25,req_recv25;
   MPI_Request requests[8];
-  MPI_Status statuses[8];
   int numrequests;
   double tmp1,tmp2,tmp3;
   MPI_Status status;
@@ -3067,7 +3061,7 @@ void FixLbFluid::update_full19(void)
       MPI_Irecv(&feqn[subNbx-1][1][1][0],1,passxf,comm->procneigh[0][1],10,world,&requests[7]);
     }
     update_periodic(2,subNbx-2,2,subNby-2,2,subNbz-2);
-    MPI_Waitall(numrequests,requests,statuses);
+    MPI_Waitall(numrequests,requests,MPI_STATUS_IGNORE);
     
     for(i=0; i<numrequests; i++)
       requests[i]=MPI_REQUEST_NULL;
@@ -3083,7 +3077,7 @@ void FixLbFluid::update_full19(void)
     }
     update_periodic(1,2,2,subNby-2,2,subNbz-2);
     update_periodic(subNbx-2,subNbx-1,2,subNby-2,2,subNbz-2);
-    MPI_Waitall(numrequests,requests,statuses);
+    MPI_Waitall(numrequests,requests,MPI_STATUS_IGNORE);
     
     for(i=0; i<numrequests; i++)
       requests[i]=MPI_REQUEST_NULL;
@@ -3099,7 +3093,7 @@ void FixLbFluid::update_full19(void)
     } 
     update_periodic(1,subNbx-1,1,2,2,subNbz-2);
     update_periodic(1,subNbx-1,subNby-2,subNby-1,2,subNbz-2);
-    MPI_Waitall(numrequests,requests,statuses);
+    MPI_Waitall(numrequests,requests,MPI_STATUS_IGNORE);
     
     if(typeLB==1){
       update_periodic(1,subNbx-1,1,subNby-1,1,2);
@@ -3331,7 +3325,7 @@ void FixLbFluid::update_full19(void)
       MPI_Irecv(&feqn[subNbx-1][1][1][0],1,passxf,comm->procneigh[0][1],10,world,&requests[7]);
     }
     update_periodic(2,subNbx-2,2,subNby-2,2,subNbz-2);
-    MPI_Waitall(numrequests,requests,statuses);
+    MPI_Waitall(numrequests,requests,MPI_STATUS_IGNORE);
     
     for(i=0; i<numrequests; i++)
       requests[i]=MPI_REQUEST_NULL;
@@ -3347,7 +3341,7 @@ void FixLbFluid::update_full19(void)
     }
     update_periodic(1,2,2,subNby-2,2,subNbz-2);
     update_periodic(subNbx-2,subNbx-1,2,subNby-2,2,subNbz-2);
-    MPI_Waitall(numrequests,requests,statuses);
+    MPI_Waitall(numrequests,requests,MPI_STATUS_IGNORE);
     
     for(i=0; i<numrequests; i++)
       requests[i]=MPI_REQUEST_NULL;
@@ -3363,7 +3357,7 @@ void FixLbFluid::update_full19(void)
     }  
     update_periodic(1,subNbx-1,1,2,2,subNbz-2);
     update_periodic(1,subNbx-1,subNby-2,subNby-1,2,subNbz-2);
-    MPI_Waitall(numrequests,requests,statuses);
+    MPI_Waitall(numrequests,requests,MPI_STATUS_IGNORE);
     
     update_periodic(1,subNbx-1,1,subNby-1,1,2);
     update_periodic(1,subNbx-1,1,subNby-1,subNbz-2,subNbz-1);

src/USER-MISC/fix_ave_spatial_sphere.cpp

@@ -602,7 +602,6 @@ void FixAveSpatialSphere::end_of_step()
   }
   
   //bin each atom
-  double **x= atom->x;
   int *mask= atom->mask;
   int nlocal= atom->nlocal;
   
@@ -869,10 +868,8 @@ void FixAveSpatialSphere::setup_bins()
   }
   
   //set the bin coordinates
-  for(int i= 0; i < nbins; i++) {
+  for(int i= 0; i < nbins; i++)
     coord[i]= r_min + (i+0.5)*deltar;
-    double temp_r= r_min + (i+1)*deltar;
-  }
 
   set_bin_volumes();
 }
@@ -942,17 +939,13 @@ void FixAveSpatialSphere::bin_atoms()
   int *mask = atom->mask;
   int nlocal = atom->nlocal;
   
-  double *boxlo,*boxhi,*prd,*prd_half;
+  double *prd,*prd_half;
   //deal with the periodic boundary conditions
   if(domain->periodicity[0] || domain->periodicity[1] || domain->periodicity[2]) {
     if(scaleflag == REDUCED) {
-      boxlo= domain->boxlo_lamda;
-      boxhi= domain->boxhi_lamda;
       prd= domain->prd_lamda;
       prd_half= domain->prd_half_lamda;
     } else {
-      boxlo= domain->boxlo;
-      boxhi= domain->boxhi;
       prd= domain->prd;
       prd_half= domain->prd_half;
     }

src/USER-MISC/fix_ave_spatial_sphere.h

@@ -1,4 +1,4 @@
-/* ----------------------------------------------------------------------
+/* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    http://lammps.sandia.gov, Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov

src/USER-MISC/fix_imd.cpp

@@ -713,12 +713,12 @@ void FixIMD::setup(int)
   taginthash_init(hashtable, num_coords);
   idmap = (void *)hashtable;
 
-  MPI_Status status;
-  MPI_Request request;
   int tmp, ndata;
   struct commdata *buf = static_cast<struct commdata *>(comm_buf);
 
   if (me == 0) {
+    MPI_Status status;
+    MPI_Request request;
     tagint *taglist = new tagint[num_coords];
     int numtag=0; /* counter to map atom tags to a 0-based consecutive index list */
 
@@ -763,7 +763,7 @@ void FixIMD::setup(int)
       }
     }
     /* blocking receive to wait until it is our turn to send data. */
-    MPI_Recv(&tmp, 0, MPI_INT, 0, 0, world, &status);
+    MPI_Recv(&tmp, 0, MPI_INT, 0, 0, world, MPI_STATUS_IGNORE);
     MPI_Rsend(comm_buf, nme*size_one, MPI_BYTE, 0, 0, world);
   }
 
@@ -1012,12 +1012,12 @@ void FixIMD::post_force(int vflag)
     comm_buf = memory->smalloc(maxbuf,"imd:comm_buf");
   }
 
-  MPI_Status status;
-  MPI_Request request;
   int tmp, ndata;
   buf = static_cast<struct commdata *>(comm_buf);
 
   if (me == 0) {
+    MPI_Status status;
+    MPI_Request request;
     /* collect data into new array. we bypass the IMD API to save
      * us one extra copy of the data. */
     msglen = 3*sizeof(float)*num_coords+IMDHEADERSIZE;
@@ -1145,7 +1145,7 @@ void FixIMD::post_force(int vflag)
       }
     }
     /* blocking receive to wait until it is our turn to send data. */
-    MPI_Recv(&tmp, 0, MPI_INT, 0, 0, world, &status);
+    MPI_Recv(&tmp, 0, MPI_INT, 0, 0, world, MPI_STATUS_IGNORE);
     MPI_Rsend(comm_buf, nme*size_one, MPI_BYTE, 0, 0, world);
   }
 

src/USER-MISC/fix_ipi.h

@@ -1,4 +1,4 @@
-/* ----------------------------------------------------------------------
+/* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    http://lammps.sandia.gov, Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov

src/USER-MISC/fix_pimd.cpp

@@ -602,8 +602,6 @@ void FixPIMD::comm_init()
 
 void FixPIMD::comm_exec(double **ptr)
 {
-  MPI_Status status;
-
   int nlocal = atom->nlocal;
   
   if(nlocal > max_nlocal)
@@ -629,7 +627,7 @@ void FixPIMD::comm_exec(double **ptr)
     int nsend;
     
     MPI_Sendrecv( &(nlocal), 1, MPI_INT, plan_send[iplan], 0, 
-                  &(nsend),  1, MPI_INT, plan_recv[iplan], 0, universe->uworld, &status);
+                  &(nsend),  1, MPI_INT, plan_recv[iplan], 0, universe->uworld, MPI_STATUS_IGNORE);
   
     // allocate arrays
     
@@ -643,7 +641,7 @@ void FixPIMD::comm_exec(double **ptr)
     // send tags 
   
     MPI_Sendrecv( atom->tag, nlocal, MPI_INT, plan_send[iplan], 0, 
-                  tag_send,  nsend,  MPI_INT, plan_recv[iplan], 0, universe->uworld, &status);
+                  tag_send,  nsend,  MPI_INT, plan_recv[iplan], 0, universe->uworld, MPI_STATUS_IGNORE);
 
     // wrap positions
   
@@ -671,7 +669,7 @@ void FixPIMD::comm_exec(double **ptr)
     // sendrecv x 
   
     MPI_Sendrecv( buf_send, nsend*3,  MPI_DOUBLE, plan_recv[iplan], 0, 
-                  buf_recv, nlocal*3, MPI_DOUBLE, plan_send[iplan], 0, universe->uworld, &status);
+                  buf_recv, nlocal*3, MPI_DOUBLE, plan_send[iplan], 0, universe->uworld, MPI_STATUS_IGNORE);
   
     // copy x
     

src/USER-MISC/fix_pimd.h

@@ -1,4 +1,4 @@
-/* ----------------------------------------------------------------------
+/* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    http://lammps.sandia.gov, Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov

src/USER-MISC/fix_srp.h

@@ -1,4 +1,4 @@
-/* ----------------------------------------------------------------------
+/* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    http://lammps.sandia.gov, Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov

src/USER-MISC/pair_srp.h

@@ -1,4 +1,4 @@
-/* ----------------------------------------------------------------------
+/* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    http://lammps.sandia.gov, Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov

src/USER-MOLFILE/dump_molfile.cpp

@@ -234,10 +234,10 @@ void DumpMolfile::write()
   sort();
 
   int tmp,nlines;
-  MPI_Status status;
-  MPI_Request request;
 
   if (me == 0) {
+    MPI_Status status;
+    MPI_Request request;
     for (int iproc = 0; iproc < nprocs; iproc++) {
       if (iproc) {
         MPI_Irecv(buf,maxbuf*size_one,MPI_DOUBLE,iproc,0,world,&request);
@@ -251,7 +251,7 @@ void DumpMolfile::write()
     }
 
   } else {
-    MPI_Recv(&tmp,0,MPI_INT,0,0,world,&status);
+    MPI_Recv(&tmp,0,MPI_INT,0,0,world,MPI_STATUS_IGNORE);
     MPI_Rsend(buf,nme*size_one,MPI_DOUBLE,0,0,world);
   }
 }

src/USER-QMMM/fix_qmmm.cpp

@@ -395,8 +395,6 @@ void FixQMMM::exchange_positions()
   }
 
   if (qmmm_role == QMMM_ROLE_MASTER) {
-    MPI_Status status;
-    MPI_Request request;
     int i,tmp;
 
     /* check and potentially grow local communication buffers. */
@@ -408,6 +406,8 @@ void FixQMMM::exchange_positions()
     struct commdata *buf = static_cast<struct commdata *>(comm_buf);    
 
     if (comm->me == 0) {
+      MPI_Status status;
+      MPI_Request request;
       // insert local atoms into comm buffer
       for (i=0; i<nlocal; ++i) {
         if (mask[i] & groupbit) {
@@ -642,8 +642,6 @@ void FixQMMM::init()
     taginthash_init(qm_hash, num_qm);
     qm_idmap = (void *)qm_hash;
 
-    MPI_Status status;
-    MPI_Request request;
     const int nlocal = atom->nlocal;
     int i, j, tmp, ndata, qm_ntag;
     tagint *tag = atom->tag;
@@ -651,6 +649,8 @@ void FixQMMM::init()
     struct commdata *buf = static_cast<struct commdata *>(comm_buf);
 
     if (me == 0) {
+      MPI_Status status;
+      MPI_Request request;
       tagint *qm_taglist = new tagint[num_qm];
       qm_ntag = 0;
       for (i=0; i < nlocal; ++i) {

src/USER-REAXC/fix_reaxc_bonds.cpp

@@ -255,7 +255,6 @@ void FixReaxCBonds::RecvBuffer(double *buf, int nbuf, int nbuf_local,
 
   double cutof3 = reaxc->control->bg_cut;
   MPI_Request irequest, irequest2;
-  MPI_Status istatus;
 
   if (me == 0 ){
     fprintf(fp,"# Timestep " BIGINT_FORMAT " \n",ntimestep);
@@ -275,7 +274,7 @@ void FixReaxCBonds::RecvBuffer(double *buf, int nbuf, int nbuf_local,
         nlocal_tmp = nlocal;
       } else {
         MPI_Irecv(&buf[0],nbuf,MPI_DOUBLE,inode,0,world,&irequest);
-        MPI_Wait(&irequest,&istatus);
+        MPI_Wait(&irequest,MPI_STATUS_IGNORE);
         nlocal_tmp = nint(buf[0]);
       }
       j = 2;
@@ -308,7 +307,7 @@ void FixReaxCBonds::RecvBuffer(double *buf, int nbuf, int nbuf_local,
     }
   } else {
     MPI_Isend(&buf[0],nbuf_local,MPI_DOUBLE,0,0,world,&irequest2);
-    MPI_Wait(&irequest2,&istatus);
+    MPI_Wait(&irequest2,MPI_STATUS_IGNORE);
   }
   if(me ==0) fprintf(fp,"# \n");
 

src/USER-REAXC/reaxc_traj.cpp

@@ -264,7 +264,6 @@ int Write_Init_Desc( reax_system *system, control_params *control,
 {
   int i, me, np, cnt, buffer_len, buffer_req;
   reax_atom *p_atom;
-  //MPI_Request request;
   MPI_Status status;
 
   me = system->my_rank;

src/comm.cpp

@@ -407,14 +407,13 @@ void Comm::set_proc_grid(int outflag)
   // recv 3d proc grid of another partition if my 3d grid depends on it
 
   if (recv_from_partition >= 0) {
-    MPI_Status status;
     if (me == 0) {
       MPI_Recv(other_procgrid,3,MPI_INT,
                universe->root_proc[recv_from_partition],0,
-               universe->uworld,&status);
+               universe->uworld,MPI_STATUS_IGNORE);
       MPI_Recv(other_coregrid,3,MPI_INT,
                universe->root_proc[recv_from_partition],0,
-               universe->uworld,&status);
+               universe->uworld,MPI_STATUS_IGNORE);
     }
     MPI_Bcast(other_procgrid,3,MPI_INT,0,world);
     MPI_Bcast(other_coregrid,3,MPI_INT,0,world);

src/comm_brick.cpp

@@ -444,7 +444,6 @@ void CommBrick::forward_comm(int dummy)
 {
   int n;
   MPI_Request request;
-  MPI_Status status;
   AtomVec *avec = atom->avec;
   double **x = atom->x;
   double *buf;
@@ -465,7 +464,7 @@ void CommBrick::forward_comm(int dummy)
         n = avec->pack_comm(sendnum[iswap],sendlist[iswap],
                             buf_send,pbc_flag[iswap],pbc[iswap]);
         if (n) MPI_Send(buf_send,n,MPI_DOUBLE,sendproc[iswap],0,world);
-        if (size_forward_recv[iswap]) MPI_Wait(&request,&status);
+        if (size_forward_recv[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
       } else if (ghost_velocity) {
         if (size_forward_recv[iswap])
           MPI_Irecv(buf_recv,size_forward_recv[iswap],MPI_DOUBLE,
@@ -473,7 +472,7 @@ void CommBrick::forward_comm(int dummy)
         n = avec->pack_comm_vel(sendnum[iswap],sendlist[iswap],
                                 buf_send,pbc_flag[iswap],pbc[iswap]);
         if (n) MPI_Send(buf_send,n,MPI_DOUBLE,sendproc[iswap],0,world);
-        if (size_forward_recv[iswap]) MPI_Wait(&request,&status);
+        if (size_forward_recv[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
         avec->unpack_comm_vel(recvnum[iswap],firstrecv[iswap],buf_recv);
       } else {
         if (size_forward_recv[iswap])
@@ -482,7 +481,7 @@ void CommBrick::forward_comm(int dummy)
         n = avec->pack_comm(sendnum[iswap],sendlist[iswap],
                             buf_send,pbc_flag[iswap],pbc[iswap]);
         if (n) MPI_Send(buf_send,n,MPI_DOUBLE,sendproc[iswap],0,world);
-        if (size_forward_recv[iswap]) MPI_Wait(&request,&status);
+        if (size_forward_recv[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
         avec->unpack_comm(recvnum[iswap],firstrecv[iswap],buf_recv);
       }
 
@@ -513,7 +512,6 @@ void CommBrick::reverse_comm()
 {
   int n;
   MPI_Request request;
-  MPI_Status status;
   AtomVec *avec = atom->avec;
   double **f = atom->f;
   double *buf;
@@ -534,14 +532,14 @@ void CommBrick::reverse_comm()
           MPI_Send(buf,size_reverse_send[iswap],MPI_DOUBLE,
                    recvproc[iswap],0,world);
         }
-        if (size_reverse_recv[iswap]) MPI_Wait(&request,&status);
+        if (size_reverse_recv[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
       } else {
         if (size_reverse_recv[iswap])
           MPI_Irecv(buf_recv,size_reverse_recv[iswap],MPI_DOUBLE,
                     sendproc[iswap],0,world,&request);
         n = avec->pack_reverse(recvnum[iswap],firstrecv[iswap],buf_send);
         if (n) MPI_Send(buf_send,n,MPI_DOUBLE,recvproc[iswap],0,world);
-        if (size_reverse_recv[iswap]) MPI_Wait(&request,&status);
+        if (size_reverse_recv[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
       }
       avec->unpack_reverse(sendnum[iswap],sendlist[iswap],buf_recv);
 
@@ -576,7 +574,6 @@ void CommBrick::exchange()
   double **x;
   double *sublo,*subhi;
   MPI_Request request;
-  MPI_Status status;
   AtomVec *avec = atom->avec;
 
   // clear global->local map for owned and ghost atoms
@@ -644,11 +641,11 @@ void CommBrick::exchange()
     if (procgrid[dim] == 1) nrecv = 0;
     else {
       MPI_Sendrecv(&nsend,1,MPI_INT,procneigh[dim][0],0,
-                   &nrecv1,1,MPI_INT,procneigh[dim][1],0,world,&status);
+                   &nrecv1,1,MPI_INT,procneigh[dim][1],0,world,MPI_STATUS_IGNORE);
       nrecv = nrecv1;
       if (procgrid[dim] > 2) {
         MPI_Sendrecv(&nsend,1,MPI_INT,procneigh[dim][1],0,
-                     &nrecv2,1,MPI_INT,procneigh[dim][0],0,world,&status);
+                     &nrecv2,1,MPI_INT,procneigh[dim][0],0,world,MPI_STATUS_IGNORE);
         nrecv += nrecv2;
       }
       if (nrecv > maxrecv) grow_recv(nrecv);
@@ -656,13 +653,13 @@ void CommBrick::exchange()
       MPI_Irecv(buf_recv,nrecv1,MPI_DOUBLE,procneigh[dim][1],0,
                 world,&request);
       MPI_Send(buf_send,nsend,MPI_DOUBLE,procneigh[dim][0],0,world);
-      MPI_Wait(&request,&status);
+      MPI_Wait(&request,MPI_STATUS_IGNORE);
 
       if (procgrid[dim] > 2) {
         MPI_Irecv(&buf_recv[nrecv1],nrecv2,MPI_DOUBLE,procneigh[dim][0],0,
                   world,&request);
         MPI_Send(buf_send,nsend,MPI_DOUBLE,procneigh[dim][1],0,world);
-        MPI_Wait(&request,&status);
+        MPI_Wait(&request,MPI_STATUS_IGNORE);
       }
     }
 
@@ -701,7 +698,6 @@ void CommBrick::borders()
   double **x;
   double *buf,*mlo,*mhi;
   MPI_Request request;
-  MPI_Status status;
   AtomVec *avec = atom->avec;
 
   // do swaps over all 3 dimensions
@@ -816,12 +812,12 @@ void CommBrick::borders()
 
       if (sendproc[iswap] != me) {
         MPI_Sendrecv(&nsend,1,MPI_INT,sendproc[iswap],0,
-                     &nrecv,1,MPI_INT,recvproc[iswap],0,world,&status);
+                     &nrecv,1,MPI_INT,recvproc[iswap],0,world,MPI_STATUS_IGNORE);
         if (nrecv*size_border > maxrecv) grow_recv(nrecv*size_border);
         if (nrecv) MPI_Irecv(buf_recv,nrecv*size_border,MPI_DOUBLE,
                              recvproc[iswap],0,world,&request);
         if (n) MPI_Send(buf_send,n,MPI_DOUBLE,sendproc[iswap],0,world);
-        if (nrecv) MPI_Wait(&request,&status);
+        if (nrecv) MPI_Wait(&request,MPI_STATUS_IGNORE);
         buf = buf_recv;
       } else {
         nrecv = nsend;
@@ -872,7 +868,6 @@ void CommBrick::forward_comm_pair(Pair *pair)
   int iswap,n;
   double *buf;
   MPI_Request request;
-  MPI_Status status;
 
   int nsize = pair->comm_forward;
 
@@ -892,7 +887,7 @@ void CommBrick::forward_comm_pair(Pair *pair)
                   recvproc[iswap],0,world,&request);
       if (sendnum[iswap])
         MPI_Send(buf_send,n,MPI_DOUBLE,sendproc[iswap],0,world);
-      if (recvnum[iswap]) MPI_Wait(&request,&status);
+      if (recvnum[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
       buf = buf_recv;
     } else buf = buf_send;
 
@@ -912,7 +907,6 @@ void CommBrick::reverse_comm_pair(Pair *pair)
   int iswap,n;
   double *buf;
   MPI_Request request;
-  MPI_Status status;
 
   int nsize = MAX(pair->comm_reverse,pair->comm_reverse_off);
 
@@ -931,7 +925,7 @@ void CommBrick::reverse_comm_pair(Pair *pair)
                   world,&request);
       if (recvnum[iswap])
         MPI_Send(buf_send,n,MPI_DOUBLE,recvproc[iswap],0,world);
-      if (sendnum[iswap]) MPI_Wait(&request,&status);
+      if (sendnum[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
       buf = buf_recv;
     } else buf = buf_send;
 
@@ -955,7 +949,6 @@ void CommBrick::forward_comm_fix(Fix *fix, int size)
   int iswap,n,nsize;
   double *buf;
   MPI_Request request;
-  MPI_Status status;
 
   if (size) nsize = size;
   else nsize = fix->comm_forward;
@@ -976,7 +969,7 @@ void CommBrick::forward_comm_fix(Fix *fix, int size)
                   world,&request);
       if (sendnum[iswap])
         MPI_Send(buf_send,n,MPI_DOUBLE,sendproc[iswap],0,world);
-      if (recvnum[iswap]) MPI_Wait(&request,&status);
+      if (recvnum[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
       buf = buf_recv;
     } else buf = buf_send;
 
@@ -1000,7 +993,6 @@ void CommBrick::reverse_comm_fix(Fix *fix, int size)
   int iswap,n,nsize;
   double *buf;
   MPI_Request request;
-  MPI_Status status;
 
   if (size) nsize = size;
   else nsize = fix->comm_reverse;
@@ -1020,7 +1012,7 @@ void CommBrick::reverse_comm_fix(Fix *fix, int size)
                   world,&request);
       if (recvnum[iswap])
         MPI_Send(buf_send,n,MPI_DOUBLE,recvproc[iswap],0,world);
-      if (sendnum[iswap]) MPI_Wait(&request,&status);
+      if (sendnum[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
       buf = buf_recv;
     } else buf = buf_send;
     
@@ -1040,7 +1032,6 @@ void CommBrick::forward_comm_compute(Compute *compute)
   int iswap,n;
   double *buf;
   MPI_Request request;
-  MPI_Status status;
 
   int nsize = compute->comm_forward;
 
@@ -1060,7 +1051,7 @@ void CommBrick::forward_comm_compute(Compute *compute)
                   world,&request);
       if (sendnum[iswap])
         MPI_Send(buf_send,n,MPI_DOUBLE,sendproc[iswap],0,world);
-      if (recvnum[iswap]) MPI_Wait(&request,&status);
+      if (recvnum[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
       buf = buf_recv;
     } else buf = buf_send;
 
@@ -1080,7 +1071,6 @@ void CommBrick::reverse_comm_compute(Compute *compute)
   int iswap,n;
   double *buf;
   MPI_Request request;
-  MPI_Status status;
 
   int nsize = compute->comm_reverse;
 
@@ -1099,7 +1089,7 @@ void CommBrick::reverse_comm_compute(Compute *compute)
                   world,&request);
       if (recvnum[iswap])
         MPI_Send(buf_send,n,MPI_DOUBLE,recvproc[iswap],0,world);
-      if (sendnum[iswap]) MPI_Wait(&request,&status);
+      if (sendnum[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
       buf = buf_recv;
     } else buf = buf_send;
 
@@ -1119,7 +1109,6 @@ void CommBrick::forward_comm_dump(Dump *dump)
   int iswap,n;
   double *buf;
   MPI_Request request;
-  MPI_Status status;
 
   int nsize = dump->comm_forward;
 
@@ -1139,7 +1128,7 @@ void CommBrick::forward_comm_dump(Dump *dump)
                   world,&request);
       if (sendnum[iswap])
         MPI_Send(buf_send,n,MPI_DOUBLE,sendproc[iswap],0,world);
-      if (recvnum[iswap]) MPI_Wait(&request,&status);
+      if (recvnum[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
       buf = buf_recv;
     } else buf = buf_send;
 
@@ -1159,7 +1148,6 @@ void CommBrick::reverse_comm_dump(Dump *dump)
   int iswap,n;
   double *buf;
   MPI_Request request;
-  MPI_Status status;
 
   int nsize = dump->comm_reverse;
 
@@ -1178,7 +1166,7 @@ void CommBrick::reverse_comm_dump(Dump *dump)
                   world,&request);
       if (recvnum[iswap])
         MPI_Send(buf_send,n,MPI_DOUBLE,recvproc[iswap],0,world);
-      if (sendnum[iswap]) MPI_Wait(&request,&status);
+      if (sendnum[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
       buf = buf_recv;
     } else buf = buf_send;
 
@@ -1197,7 +1185,6 @@ void CommBrick::forward_comm_array(int nsize, double **array)
   int i,j,k,m,iswap,last;
   double *buf;
   MPI_Request request;
-  MPI_Status status;
 
   // insure send/recv bufs are big enough for nsize
   // based on smax/rmax from most recent borders() invocation
@@ -1229,7 +1216,7 @@ void CommBrick::forward_comm_array(int nsize, double **array)
       if (sendnum[iswap])
         MPI_Send(buf_send,nsize*sendnum[iswap],MPI_DOUBLE,
                  sendproc[iswap],0,world);
-      if (recvnum[iswap]) MPI_Wait(&request,&status);
+      if (recvnum[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
       buf = buf_recv;
     } else buf = buf_send;
 
@@ -1251,7 +1238,6 @@ int CommBrick::exchange_variable(int n, double *inbuf, double *&outbuf)
 {
   int nsend,nrecv,nrecv1,nrecv2;
   MPI_Request request;
-  MPI_Status status;
 
   nrecv = n;
   if (nrecv > maxrecv) grow_recv(nrecv);
@@ -1271,11 +1257,11 @@ int CommBrick::exchange_variable(int n, double *inbuf, double *&outbuf)
 
     nsend = nrecv;
     MPI_Sendrecv(&nsend,1,MPI_INT,procneigh[dim][0],0,
-                 &nrecv1,1,MPI_INT,procneigh[dim][1],0,world,&status);
+                 &nrecv1,1,MPI_INT,procneigh[dim][1],0,world,MPI_STATUS_IGNORE);
     nrecv += nrecv1;
     if (procgrid[dim] > 2) {
       MPI_Sendrecv(&nsend,1,MPI_INT,procneigh[dim][1],0,
-                   &nrecv2,1,MPI_INT,procneigh[dim][0],0,world,&status);
+                   &nrecv2,1,MPI_INT,procneigh[dim][0],0,world,MPI_STATUS_IGNORE);
       nrecv += nrecv2;
     } else nrecv2 = 0;
 
@@ -1284,13 +1270,13 @@ int CommBrick::exchange_variable(int n, double *inbuf, double *&outbuf)
     MPI_Irecv(&buf_recv[nsend],nrecv1,MPI_DOUBLE,procneigh[dim][1],0,
               world,&request);
     MPI_Send(buf_recv,nsend,MPI_DOUBLE,procneigh[dim][0],0,world);
-    MPI_Wait(&request,&status);
+    MPI_Wait(&request,MPI_STATUS_IGNORE);
     
     if (procgrid[dim] > 2) {
       MPI_Irecv(&buf_recv[nsend+nrecv1],nrecv2,MPI_DOUBLE,procneigh[dim][0],0,
                 world,&request);
       MPI_Send(buf_recv,nsend,MPI_DOUBLE,procneigh[dim][1],0,world);
-      MPI_Wait(&request,&status);
+      MPI_Wait(&request,MPI_STATUS_IGNORE);
     }
   }
 

src/comm_tiled.cpp

@@ -436,9 +436,7 @@ void CommTiled::setup()
   if (nmax > maxreqstat) {
     maxreqstat = nmax;
     delete [] requests;
-    delete [] statuses;
     requests = new MPI_Request[maxreqstat];
-    statuses = new MPI_Status[maxreqstat];
   }
 }
 
@@ -450,7 +448,6 @@ void CommTiled::setup()
 void CommTiled::forward_comm(int dummy)
 {
   int i,irecv,n,nsend,nrecv;
-  MPI_Status status;
   AtomVec *avec = atom->avec;
   double **x = atom->x;
 
@@ -483,7 +480,7 @@ void CommTiled::forward_comm(int dummy)
                         x[firstrecv[iswap][nrecv]],pbc_flag[iswap][nsend],
                         pbc[iswap][nsend]);
       }
-      if (recvother[iswap]) MPI_Waitall(nrecv,requests,statuses);
+      if (recvother[iswap]) MPI_Waitall(nrecv,requests,MPI_STATUS_IGNORE);
 
     } else if (ghost_velocity) {
       if (recvother[iswap]) {
@@ -507,7 +504,7 @@ void CommTiled::forward_comm(int dummy)
       }
       if (recvother[iswap]) {
         for (i = 0; i < nrecv; i++) {
-          MPI_Waitany(nrecv,requests,&irecv,&status);
+          MPI_Waitany(nrecv,requests,&irecv,MPI_STATUS_IGNORE);
           avec->unpack_comm_vel(recvnum[iswap][irecv],firstrecv[iswap][irecv],
                                 &buf_recv[size_forward*
                                           forward_recv_offset[iswap][irecv]]);
@@ -536,7 +533,7 @@ void CommTiled::forward_comm(int dummy)
       }
       if (recvother[iswap]) {
         for (i = 0; i < nrecv; i++) {
-          MPI_Waitany(nrecv,requests,&irecv,&status);
+          MPI_Waitany(nrecv,requests,&irecv,MPI_STATUS_IGNORE);
           avec->unpack_comm(recvnum[iswap][irecv],firstrecv[iswap][irecv],
                             &buf_recv[size_forward*
                                       forward_recv_offset[iswap][irecv]]);
@@ -554,7 +551,6 @@ void CommTiled::forward_comm(int dummy)
 void CommTiled::reverse_comm()
 {
   int i,irecv,n,nsend,nrecv;
-  MPI_Status status;
   AtomVec *avec = atom->avec;
   double **f = atom->f;
 
@@ -588,7 +584,7 @@ void CommTiled::reverse_comm()
       }
       if (sendother[iswap]) {
         for (i = 0; i < nsend; i++) {
-          MPI_Waitany(nsend,requests,&irecv,&status);
+          MPI_Waitany(nsend,requests,&irecv,MPI_STATUS_IGNORE);
           avec->unpack_reverse(sendnum[iswap][irecv],sendlist[iswap][irecv],
                                &buf_recv[size_reverse*
                                          reverse_recv_offset[iswap][irecv]]);
@@ -617,7 +613,7 @@ void CommTiled::reverse_comm()
       }
       if (sendother[iswap]) {
         for (i = 0; i < nsend; i++) {
-          MPI_Waitany(nsend,requests,&irecv,&status);
+          MPI_Waitany(nsend,requests,&irecv,MPI_STATUS_IGNORE);
           avec->unpack_reverse(sendnum[iswap][irecv],sendlist[iswap][irecv],
                                &buf_recv[size_reverse*
                                          reverse_recv_offset[iswap][irecv]]);
@@ -736,7 +732,7 @@ void CommTiled::exchange()
                 exchproc[dim][m],0,world,&requests[m]);
     for (m = 0; m < nexch; m++)
       MPI_Send(&nsend,1,MPI_INT,exchproc[dim][m],0,world);
-    MPI_Waitall(nexch,requests,statuses);
+    MPI_Waitall(nexch,requests,MPI_STATUS_IGNORE);
 
     nrecv = 0;
     for (m = 0; m < nexch; m++) nrecv += exchnum[dim][m];
@@ -750,7 +746,7 @@ void CommTiled::exchange()
     }
     for (m = 0; m < nexch; m++)
       MPI_Send(buf_send,nsend,MPI_DOUBLE,exchproc[dim][m],0,world);
-    MPI_Waitall(nexch,requests,statuses);
+    MPI_Waitall(nexch,requests,MPI_STATUS_IGNORE);
 
     // check incoming atoms to see if I own it and they are in my box
     // if so, add to my list
@@ -870,7 +866,7 @@ void CommTiled::borders()
       for (m = 0; m < nsend; m++)
         MPI_Send(&sendnum[iswap][m],1,MPI_INT,sendproc[iswap][m],0,world);
     if (sendself[iswap]) recvnum[iswap][nrecv] = sendnum[iswap][nsend];
-    if (recvother[iswap]) MPI_Waitall(nrecv,requests,statuses);
+    if (recvother[iswap]) MPI_Waitall(nrecv,requests,MPI_STATUS_IGNORE);
 
     // setup other per swap/proc values from sendnum and recvnum
 
@@ -931,7 +927,7 @@ void CommTiled::borders()
                                 buf_send);
       }
       if (recvother[iswap]) {
-        MPI_Waitall(nrecv,requests,statuses);
+        MPI_Waitall(nrecv,requests,MPI_STATUS_IGNORE);
         for (m = 0; m < nrecv; m++)
           avec->unpack_border_vel(recvnum[iswap][m],firstrecv[iswap][m],
                                   &buf_recv[size_border*
@@ -960,7 +956,7 @@ void CommTiled::borders()
                             buf_send);
       }
       if (recvother[iswap]) {
-        MPI_Waitall(nrecv,requests,statuses);
+        MPI_Waitall(nrecv,requests,MPI_STATUS_IGNORE);
         for (m = 0; m < nrecv; m++)
           avec->unpack_border(recvnum[iswap][m],firstrecv[iswap][m],
                               &buf_recv[size_border*
@@ -997,7 +993,6 @@ void CommTiled::borders()
 void CommTiled::forward_comm_pair(Pair *pair)
 {
   int i,irecv,n,nsend,nrecv;
-  MPI_Status status;
 
   int nsize = pair->comm_forward;
 
@@ -1029,7 +1024,7 @@ void CommTiled::forward_comm_pair(Pair *pair)
     }
     if (recvother[iswap]) {
       for (i = 0; i < nrecv; i++) {
-        MPI_Waitany(nrecv,requests,&irecv,&status);
+        MPI_Waitany(nrecv,requests,&irecv,MPI_STATUS_IGNORE);
         pair->unpack_forward_comm(recvnum[iswap][irecv],firstrecv[iswap][irecv],
                                   &buf_recv[nsize*
                                             forward_recv_offset[iswap][irecv]]);
@@ -1046,7 +1041,6 @@ void CommTiled::forward_comm_pair(Pair *pair)
 void CommTiled::reverse_comm_pair(Pair *pair)
 {
   int i,irecv,n,nsend,nrecv;
-  MPI_Status status;
 
   int nsize = MAX(pair->comm_reverse,pair->comm_reverse_off);
 
@@ -1075,7 +1069,7 @@ void CommTiled::reverse_comm_pair(Pair *pair)
     }
     if (sendother[iswap]) {
       for (i = 0; i < nsend; i++) {
-        MPI_Waitany(nsend,requests,&irecv,&status);
+        MPI_Waitany(nsend,requests,&irecv,MPI_STATUS_IGNORE);
         pair->unpack_reverse_comm(sendnum[iswap][irecv],sendlist[iswap][irecv],
                                   &buf_recv[nsize*
                                             reverse_recv_offset[iswap][irecv]]);
@@ -1096,7 +1090,6 @@ void CommTiled::reverse_comm_pair(Pair *pair)
 void CommTiled::forward_comm_fix(Fix *fix, int size)
 {
   int i,irecv,n,nsize,nsend,nrecv;
-  MPI_Status status;
 
   if (size) nsize = size;
   else nsize = fix->comm_forward;
@@ -1127,7 +1120,7 @@ void CommTiled::forward_comm_fix(Fix *fix, int size)
     }
     if (recvother[iswap]) {
       for (i = 0; i < nrecv; i++) {
-        MPI_Waitany(nrecv,requests,&irecv,&status);
+        MPI_Waitany(nrecv,requests,&irecv,MPI_STATUS_IGNORE);
         fix->unpack_forward_comm(recvnum[iswap][irecv],firstrecv[iswap][irecv],
                                  &buf_recv[nsize*
                                            forward_recv_offset[iswap][irecv]]);
@@ -1148,7 +1141,6 @@ void CommTiled::forward_comm_fix(Fix *fix, int size)
 void CommTiled::reverse_comm_fix(Fix *fix, int size)
 {
   int i,irecv,n,nsize,nsend,nrecv;
-  MPI_Status status;
 
   if (size) nsize = size;
   else nsize = fix->comm_reverse;
@@ -1178,7 +1170,7 @@ void CommTiled::reverse_comm_fix(Fix *fix, int size)
     }
     if (sendother[iswap]) {
       for (i = 0; i < nsend; i++) {
-        MPI_Waitany(nsend,requests,&irecv,&status);
+        MPI_Waitany(nsend,requests,&irecv,MPI_STATUS_IGNORE);
         fix->unpack_reverse_comm(sendnum[iswap][irecv],sendlist[iswap][irecv],
                                  &buf_recv[nsize*
                                            reverse_recv_offset[iswap][irecv]]);
@@ -1195,7 +1187,6 @@ void CommTiled::reverse_comm_fix(Fix *fix, int size)
 void CommTiled::forward_comm_compute(Compute *compute)
 {
   int i,irecv,n,nsend,nrecv;
-  MPI_Status status;
 
   int nsize = compute->comm_forward;
 
@@ -1226,7 +1217,7 @@ void CommTiled::forward_comm_compute(Compute *compute)
     }
     if (recvother[iswap]) {
       for (i = 0; i < nrecv; i++) {
-        MPI_Waitany(nrecv,requests,&irecv,&status);
+        MPI_Waitany(nrecv,requests,&irecv,MPI_STATUS_IGNORE);
         compute->
           unpack_forward_comm(recvnum[iswap][irecv],firstrecv[iswap][irecv],
                               &buf_recv[nsize*
@@ -1244,7 +1235,6 @@ void CommTiled::forward_comm_compute(Compute *compute)
 void CommTiled::reverse_comm_compute(Compute *compute)
 {
   int i,irecv,n,nsend,nrecv;
-  MPI_Status status;
 
   int nsize = compute->comm_reverse;
 
@@ -1273,7 +1263,7 @@ void CommTiled::reverse_comm_compute(Compute *compute)
     }
     if (sendother[iswap]) {
       for (i = 0; i < nsend; i++) {
-        MPI_Waitany(nsend,requests,&irecv,&status);
+        MPI_Waitany(nsend,requests,&irecv,MPI_STATUS_IGNORE);
         compute->
           unpack_reverse_comm(sendnum[iswap][irecv],sendlist[iswap][irecv],
                               &buf_recv[nsize*
@@ -1291,7 +1281,6 @@ void CommTiled::reverse_comm_compute(Compute *compute)
 void CommTiled::forward_comm_dump(Dump *dump)
 {
   int i,irecv,n,nsend,nrecv;
-  MPI_Status status;
 
   int nsize = dump->comm_forward;
 
@@ -1322,7 +1311,7 @@ void CommTiled::forward_comm_dump(Dump *dump)
     }
     if (recvother[iswap]) {
       for (i = 0; i < nrecv; i++) {
-        MPI_Waitany(nrecv,requests,&irecv,&status);
+        MPI_Waitany(nrecv,requests,&irecv,MPI_STATUS_IGNORE);
         dump->unpack_forward_comm(recvnum[iswap][irecv],firstrecv[iswap][irecv],
                                   &buf_recv[nsize*
                                             forward_recv_offset[iswap][irecv]]);
@@ -1339,7 +1328,6 @@ void CommTiled::forward_comm_dump(Dump *dump)
 void CommTiled::reverse_comm_dump(Dump *dump)
 {
   int i,irecv,n,nsend,nrecv;
-  MPI_Status status;
 
   int nsize = dump->comm_reverse;
 
@@ -1368,7 +1356,7 @@ void CommTiled::reverse_comm_dump(Dump *dump)
     }
     if (sendother[iswap]) {
       for (i = 0; i < nsend; i++) {
-        MPI_Waitany(nsend,requests,&irecv,&status);
+        MPI_Waitany(nsend,requests,&irecv,MPI_STATUS_IGNORE);
         dump->unpack_reverse_comm(sendnum[iswap][irecv],sendlist[iswap][irecv],
                                   &buf_recv[nsize*
                                             reverse_recv_offset[iswap][irecv]]);
@@ -1384,7 +1372,6 @@ void CommTiled::reverse_comm_dump(Dump *dump)
 void CommTiled::forward_comm_array(int nsize, double **array)
 { 
   int i,j,k,m,iatom,last,irecv,nsend,nrecv;
-  MPI_Status status;
 
   // insure send/recv bufs are big enough for nsize
   // based on smaxone/rmaxall from most recent borders() invocation
@@ -1435,7 +1422,7 @@ void CommTiled::forward_comm_array(int nsize, double **array)
 
     if (recvother[iswap]) {
       for (i = 0; i < nrecv; i++) {
-        MPI_Waitany(nrecv,requests,&irecv,&status);
+        MPI_Waitany(nrecv,requests,&irecv,MPI_STATUS_IGNORE);
         m = nsize*forward_recv_offset[iswap][irecv];
         last = firstrecv[iswap][irecv] + recvnum[iswap][irecv];
         for (iatom = firstrecv[iswap][irecv]; iatom < last; iatom++)
@@ -1919,7 +1906,6 @@ void CommTiled::allocate_swap(int n)
 
   maxreqstat = 0;
   requests = NULL;
-  statuses = NULL;
 
   for (int i = 0; i < n; i++) {
     nprocmax[i] = DELTA_PROCS;
@@ -2044,7 +2030,6 @@ void CommTiled::deallocate_swap(int n)
   delete [] sendlist;
 
   delete [] requests;
-  delete [] statuses;
 
   delete [] nprocmax;
 

src/comm_tiled.h

@@ -92,7 +92,6 @@ class CommTiled : public Comm {
 
   int maxreqstat;               // max size of Request and Status vectors
   MPI_Request *requests;
-  MPI_Status *statuses;
 
   struct RCBinfo {
     double mysplit[3][2];      // fractional RCB bounding box for one proc

src/compute_vcm_molecule.cpp

@@ -97,7 +97,6 @@ void ComputeVCMMolecule::compute_array()
 {
   tagint imol;
   double massone;
-  double unwrap[3];
 
   invoked_array = update->ntimestep;
 
@@ -108,7 +107,6 @@ void ComputeVCMMolecule::compute_array()
   int *mask = atom->mask;
   tagint *molecule = atom->molecule;
   int *type = atom->type;
-  imageint *image = atom->image;
   double *mass = atom->mass;
   double *rmass = atom->rmass;
   int nlocal = atom->nlocal;

src/dump.cpp

@@ -383,7 +383,7 @@ void Dump::write()
       if (flush_flag) fflush(fp);
     
     } else {
-      MPI_Recv(&tmp,0,MPI_INT,fileproc,0,world,&status);
+      MPI_Recv(&tmp,0,MPI_INT,fileproc,0,world,MPI_STATUS_IGNORE);
       MPI_Rsend(buf,nme*size_one,MPI_DOUBLE,fileproc,0,world);
     }
 
@@ -404,7 +404,7 @@ void Dump::write()
       if (flush_flag) fflush(fp);
       
     } else {
-      MPI_Recv(&tmp,0,MPI_INT,fileproc,0,world,&status);
+      MPI_Recv(&tmp,0,MPI_INT,fileproc,0,world,MPI_STATUS_IGNORE);
       MPI_Rsend(sbuf,nsme,MPI_CHAR,fileproc,0,world);
     }
   }

src/fix_recenter.h

@@ -38,8 +38,8 @@ class FixRecenter : public Fix {
   int group2bit,scaleflag;
   int xflag,yflag,zflag;
   int xinitflag,yinitflag,zinitflag;
-  double xcom,ycom,zcom,xinit,yinit,zinit,masstotal,distance,shift[3];
   int nlevels_respa;
+  double xcom,ycom,zcom,xinit,yinit,zinit,masstotal,distance,shift[3];
 };
 
 }

src/fix_temp_csvr.cpp

@@ -49,6 +49,7 @@ FixTempCSVR::FixTempCSVR(LAMMPS *lmp, int narg, char **arg) :
 
   nevery = 1;
   global_freq = nevery;
+  dynamic_group_allow = 1;
 
   tstr = NULL;
   if (strstr(arg[3],"v_") == arg[3]) {

src/image.cpp

@@ -294,7 +294,6 @@ void Image::clear()
 void Image::merge()
 {
   MPI_Request requests[3];
-  MPI_Status statuses[3];
 
   int nhalf = 1;
   while (nhalf < nprocs) nhalf *= 2;
@@ -307,8 +306,8 @@ void Image::merge()
       if (ssao)
         MPI_Irecv(surfacecopy,npixels*2,MPI_DOUBLE,
                   me+nhalf,0,world,&requests[2]);
-      if (ssao) MPI_Waitall(3,requests,statuses);
+      if (ssao) MPI_Waitall(3,requests,MPI_STATUS_IGNORE);
-      else MPI_Waitall(2,requests,statuses);
+      else MPI_Waitall(2,requests,MPI_STATUS_IGNORE);
 
       for (int i = 0; i < npixels; i++) {
         if (depthBuffer[i] < 0 || (depthcopy[i] >= 0 &&

src/procmap.cpp

@@ -679,7 +679,6 @@ void ProcMap::output(char *file, int *procgrid, int ***grid2proc)
   int tmp;
   int vec[6];
   char procname[MPI_MAX_PROCESSOR_NAME+1];
-  MPI_Status status;
 
   vec[0] = me;
   vec[1] = universe->me;
@@ -696,9 +695,9 @@ void ProcMap::output(char *file, int *procgrid, int ***grid2proc)
     for (int iproc = 0; iproc < nprocs; iproc++) {
       if (iproc) {
         MPI_Send(&tmp,0,MPI_INT,iproc,0,world);
-        MPI_Recv(vec,6,MPI_INT,iproc,0,world,&status);
+        MPI_Recv(vec,6,MPI_INT,iproc,0,world,MPI_STATUS_IGNORE);
         MPI_Recv(procname,MPI_MAX_PROCESSOR_NAME+1,MPI_CHAR,
-                 iproc,0,world,&status);
+                 iproc,0,world,MPI_STATUS_IGNORE);
       }
 
       fprintf(fp,"%d %d %d: %d %d %d: %s\n",
@@ -706,7 +705,7 @@ void ProcMap::output(char *file, int *procgrid, int ***grid2proc)
     }
 
   } else {
-    MPI_Recv(&tmp,0,MPI_INT,0,0,world,&status);
+    MPI_Recv(&tmp,0,MPI_INT,0,0,world,MPI_STATUS_IGNORE);
     MPI_Send(vec,6,MPI_INT,0,0,world);
     MPI_Send(procname,strlen(procname)+1,MPI_CHAR,0,0,world);
   }

src/rcb.cpp

@@ -115,7 +115,6 @@ void RCB::compute(int dimension, int n, double **x, double *wt,
   double tolerance;
   MPI_Comm comm,comm_half;
   MPI_Request request,request2;
-  MPI_Status status;
   Median med,medme;
 
   // create list of my Dots
@@ -469,9 +468,9 @@ void RCB::compute(int dimension, int n, double **x, double *wt,
     MPI_Send(&outgoing,1,MPI_INT,procpartner,0,world);
     incoming = 0;
     if (readnumber) {
-      MPI_Recv(&incoming,1,MPI_INT,procpartner,0,world,&status);
+      MPI_Recv(&incoming,1,MPI_INT,procpartner,0,world,MPI_STATUS_IGNORE);
       if (readnumber == 2) {
-	MPI_Recv(&incoming2,1,MPI_INT,procpartner2,0,world,&status);
+	MPI_Recv(&incoming2,1,MPI_INT,procpartner2,0,world,MPI_STATUS_IGNORE);
 	incoming += incoming2;
       }
     }
@@ -527,7 +526,7 @@ void RCB::compute(int dimension, int n, double **x, double *wt,
       MPI_Send(NULL,0,MPI_INT,procpartner,0,world);
       if (readnumber == 2) MPI_Send(NULL,0,MPI_INT,procpartner2,0,world);
     }
-    MPI_Recv(NULL,0,MPI_INT,procpartner,0,world,&status);
+    MPI_Recv(NULL,0,MPI_INT,procpartner,0,world,MPI_STATUS_IGNORE);
 
     // send dots to partner
 
@@ -536,8 +535,8 @@ void RCB::compute(int dimension, int n, double **x, double *wt,
     // wait until all dots are received
 
     if (readnumber > 0) {
-      MPI_Wait(&request,&status);
+      MPI_Wait(&request,MPI_STATUS_IGNORE);
-      if (readnumber == 2) MPI_Wait(&request2,&status);
+      if (readnumber == 2) MPI_Wait(&request2,MPI_STATUS_IGNORE);
     }
 
     ndot = ndotnew;

src/read_restart.cpp

@@ -369,7 +369,6 @@ void ReadRestart::command(int narg, char **arg)
     MPI_Bcast(&procsperfile,1,MPI_INT,0,clustercomm);
 
     int tmp,iproc;
-    MPI_Status status;
     MPI_Request request;
 
     for (int i = 0; i < procsperfile; i++) {
@@ -389,12 +388,12 @@ void ReadRestart::command(int narg, char **arg)
         if (i % nclusterprocs) {
           iproc = me + (i % nclusterprocs);
           MPI_Send(&n,1,MPI_INT,iproc,0,world);
-          MPI_Recv(&tmp,0,MPI_INT,iproc,0,world,&status);
+          MPI_Recv(&tmp,0,MPI_INT,iproc,0,world,MPI_STATUS_IGNORE);
           MPI_Rsend(buf,n,MPI_DOUBLE,iproc,0,world);
         }
 
       } else if (i % nclusterprocs == me - fileproc) {
-        MPI_Recv(&n,1,MPI_INT,fileproc,0,world,&status);
+        MPI_Recv(&n,1,MPI_INT,fileproc,0,world,MPI_STATUS_IGNORE);
         if (n > maxbuf) {
           maxbuf = n;
           memory->destroy(buf);
@@ -402,7 +401,7 @@ void ReadRestart::command(int narg, char **arg)
         }
         MPI_Irecv(buf,n,MPI_DOUBLE,fileproc,0,world,&request);
         MPI_Send(&tmp,0,MPI_INT,fileproc,0,world);
-        MPI_Wait(&request,&status);
+        MPI_Wait(&request,MPI_STATUS_IGNORE);
       }
 
       if (i % nclusterprocs == me - fileproc) {

src/variable.h

@@ -1,4 +1,4 @@
-/* ----------------------------------------------------------------------
+/* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    http://lammps.sandia.gov, Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov

src/write_data.cpp

@@ -328,10 +328,11 @@ void WriteData::atoms()
   // all other procs wait for ping, send their chunk to proc 0
 
   int tmp,recvrow;
-  MPI_Status status;
-  MPI_Request request;
 
   if (me == 0) {
+    MPI_Status status;
+    MPI_Request request;
+
     fprintf(fp,"\nAtoms # %s\n\n",atom->atom_style);
     for (int iproc = 0; iproc < nprocs; iproc++) {
       if (iproc) {
@@ -346,7 +347,7 @@ void WriteData::atoms()
     }
     
   } else {
-    MPI_Recv(&tmp,0,MPI_INT,0,0,world,&status);
+    MPI_Recv(&tmp,0,MPI_INT,0,0,world,MPI_STATUS_IGNORE);
     MPI_Rsend(&buf[0][0],sendrow*ncol,MPI_DOUBLE,0,0,world);
   }
 
@@ -381,10 +382,11 @@ void WriteData::velocities()
   // all other procs wait for ping, send their chunk to proc 0
 
   int tmp,recvrow;
-  MPI_Status status;
-  MPI_Request request;
 
   if (me == 0) {
+    MPI_Status status;
+    MPI_Request request;
+
     fprintf(fp,"\nVelocities\n\n");
     for (int iproc = 0; iproc < nprocs; iproc++) {
       if (iproc) {
@@ -399,7 +401,7 @@ void WriteData::velocities()
     }
     
   } else {
-    MPI_Recv(&tmp,0,MPI_INT,0,0,world,&status);
+    MPI_Recv(&tmp,0,MPI_INT,0,0,world,MPI_STATUS_IGNORE);
     MPI_Rsend(&buf[0][0],sendrow*ncol,MPI_DOUBLE,0,0,world);
   }
 
@@ -432,11 +434,12 @@ void WriteData::bonds()
   // all other procs wait for ping, send their chunk to proc 0
 
   int tmp,recvrow;
-  MPI_Status status;
-  MPI_Request request;
 
   int index = 1;
   if (me == 0) {
+    MPI_Status status;
+    MPI_Request request;
+
     fprintf(fp,"\nBonds\n\n");
     for (int iproc = 0; iproc < nprocs; iproc++) {
       if (iproc) {
@@ -452,7 +455,7 @@ void WriteData::bonds()
     }
     
   } else {
-    MPI_Recv(&tmp,0,MPI_INT,0,0,world,&status);
+    MPI_Recv(&tmp,0,MPI_INT,0,0,world,MPI_STATUS_IGNORE);
     MPI_Rsend(&buf[0][0],sendrow*ncol,MPI_LMP_TAGINT,0,0,world);
   }
 
@@ -485,11 +488,12 @@ void WriteData::angles()
   // all other procs wait for ping, send their chunk to proc 0
 
   int tmp,recvrow;
-  MPI_Status status;
-  MPI_Request request;
 
   int index = 1;
   if (me == 0) {
+    MPI_Status status;
+    MPI_Request request;
+
     fprintf(fp,"\nAngles\n\n");
     for (int iproc = 0; iproc < nprocs; iproc++) {
       if (iproc) {
@@ -505,7 +509,7 @@ void WriteData::angles()
     }
     
   } else {
-    MPI_Recv(&tmp,0,MPI_INT,0,0,world,&status);
+    MPI_Recv(&tmp,0,MPI_INT,0,0,world,MPI_STATUS_IGNORE);
     MPI_Rsend(&buf[0][0],sendrow*ncol,MPI_LMP_TAGINT,0,0,world);
   }
 
@@ -556,11 +560,12 @@ void WriteData::dihedrals()
   // all other procs wait for ping, send their chunk to proc 0
 
   int tmp,recvrow;
-  MPI_Status status;
-  MPI_Request request;
 
   int index = 1;
   if (me == 0) {
+    MPI_Status status;
+    MPI_Request request;
+
     fprintf(fp,"\nDihedrals\n\n");
     for (int iproc = 0; iproc < nprocs; iproc++) {
       if (iproc) {
@@ -576,7 +581,7 @@ void WriteData::dihedrals()
     }
     
   } else {
-    MPI_Recv(&tmp,0,MPI_INT,0,0,world,&status);
+    MPI_Recv(&tmp,0,MPI_INT,0,0,world,MPI_STATUS_IGNORE);
     MPI_Rsend(&buf[0][0],sendrow*ncol,MPI_LMP_TAGINT,0,0,world);
   }
 
@@ -627,11 +632,12 @@ void WriteData::impropers()
   // all other procs wait for ping, send their chunk to proc 0
 
   int tmp,recvrow;
-  MPI_Status status;
-  MPI_Request request;
 
   int index = 1;
   if (me == 0) {
+    MPI_Status status;
+    MPI_Request request;
+
     fprintf(fp,"\nImpropers\n\n");
     for (int iproc = 0; iproc < nprocs; iproc++) {
       if (iproc) {
@@ -647,7 +653,7 @@ void WriteData::impropers()
     }
     
   } else {
-    MPI_Recv(&tmp,0,MPI_INT,0,0,world,&status);
+    MPI_Recv(&tmp,0,MPI_INT,0,0,world,MPI_STATUS_IGNORE);
     MPI_Rsend(&buf[0][0],sendrow*ncol,MPI_LMP_TAGINT,0,0,world);
   }
 
@@ -680,11 +686,12 @@ void WriteData::fix(int ifix, int mth)
   // all other procs wait for ping, send their chunk to proc 0
 
   int tmp,recvrow;
-  MPI_Status status;
-  MPI_Request request;
 
   int index = 1;
   if (me == 0) {
+    MPI_Status status;
+    MPI_Request request;
+
     modify->fix[ifix]->write_data_section_keyword(mth,fp);
     for (int iproc = 0; iproc < nprocs; iproc++) {
       if (iproc) {
@@ -700,7 +707,7 @@ void WriteData::fix(int ifix, int mth)
     }
     
   } else {
-    MPI_Recv(&tmp,0,MPI_INT,0,0,world,&status);
+    MPI_Recv(&tmp,0,MPI_INT,0,0,world,MPI_STATUS_IGNORE);
     MPI_Rsend(&buf[0][0],sendrow*ncol,MPI_DOUBLE,0,0,world);
   }
 

src/write_restart.cpp

@@ -393,10 +393,10 @@ void WriteRestart::write(char *file)
 
   else {
     int tmp,recv_size;
-    MPI_Status status;
-    MPI_Request request;
 
     if (filewriter) {
+      MPI_Status status;
+      MPI_Request request;
       for (int iproc = 0; iproc < nclusterprocs; iproc++) {
         if (iproc) {
           MPI_Irecv(buf,max_size,MPI_DOUBLE,me+iproc,0,world,&request);
@@ -410,7 +410,7 @@ void WriteRestart::write(char *file)
       fclose(fp);
 
     } else {
-      MPI_Recv(&tmp,0,MPI_INT,fileproc,0,world,&status);
+      MPI_Recv(&tmp,0,MPI_INT,fileproc,0,world,MPI_STATUS_IGNORE);
       MPI_Rsend(buf,send_size,MPI_DOUBLE,fileproc,0,world);
     }
   }