make more use of utils::logmesg()

src/balance.cpp

@@ -113,7 +113,7 @@ void Balance::command(int narg, char **arg)
   if (domain->box_exist == 0)
     error->all(FLERR,"Balance command before simulation box is defined");
 
-  if (me == 0 && screen) fprintf(screen,"Balancing ...\n");
+  if (me == 0) utils::logmesg(lmp,"Balancing ...\n");
 
   // parse required arguments
 

src/change_box.cpp

@@ -49,7 +49,7 @@ void ChangeBox::command(int narg, char **arg)
     error->all(FLERR,"Change_box command before simulation box is defined");
   if (narg < 2) error->all(FLERR,"Illegal change_box command");
 
-  if (comm->me == 0 && screen) fprintf(screen,"Changing box ...\n");
+  if (comm->me == 0) utils::logmesg(lmp,"Changing box ...\n");
 
   // group
 

src/delete_atoms.cpp

@@ -282,8 +282,7 @@ void DeleteAtoms::delete_overlap(int narg, char **arg)
   int group1bit = group->bitmask[igroup1];
   int group2bit = group->bitmask[igroup2];
 
-  if (comm->me == 0 && screen)
+  if (comm->me == 0) utils::logmesg(lmp,"System init for delete_atoms ...\n");
-    fprintf(screen,"System init for delete_atoms ...\n");
 
   // request a full neighbor list for use by this command
 

src/delete_bonds.cpp

@@ -51,11 +51,10 @@ void DeleteBonds::command(int narg, char **arg)
   // init entire system since comm->borders is done
   // comm::init needs neighbor::init needs pair::init needs kspace::init, etc
 
-  if (comm->me == 0 && screen)
+  if (comm->me == 0) utils::logmesg(lmp,"System init for delete_bonds ...\n");
-    fprintf(screen,"System init for delete_bonds ...\n");
   lmp->init();
 
-  if (comm->me == 0 && screen) fprintf(screen,"Deleting bonds ...\n");
+  if (comm->me == 0) utils::logmesg(lmp,"Deleting bonds ...\n");
 
   // identify group
 

src/displace_atoms.cpp

@@ -34,6 +34,7 @@
 #include "math_extra.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 #include "fmt/format.h"
 
 using namespace LAMMPS_NS;
@@ -68,7 +69,7 @@ void DisplaceAtoms::command(int narg, char **arg)
     error->all(FLERR,"Cannot displace_atoms after "
                "reading restart file with per-atom info");
 
-  if (comm->me == 0 && screen) fprintf(screen,"Displacing atoms ...\n");
+  if (comm->me == 0) utils::logmesg(lmp,"Displacing atoms ...\n");
 
   // group and style
 

src/read_dump.cpp

@@ -120,7 +120,7 @@ void ReadDump::command(int narg, char **arg)
 
   // find the snapshot and read/bcast/process header info
 
-  if (me == 0 && screen) fprintf(screen,"Scanning dump file ...\n");
+  if (me == 0) utils::logmesg(lmp,"Scanning dump file ...\n");
 
   bigint ntimestep = seek(nstep,1);
   if (ntimestep < 0)
@@ -135,8 +135,7 @@ void ReadDump::command(int narg, char **arg)
 
   // read in the snapshot and reset system
 
-  if (me == 0 && screen)
+  if (me == 0) utils::logmesg(lmp,"Reading snapshot from dump file ...\n");
-    fprintf(screen,"Reading snapshot from dump file ...\n");
 
   bigint natoms_prev = atom->natoms;
   atoms();

src/read_restart.cpp

@@ -103,7 +103,7 @@ void ReadRestart::command(int narg, char **arg)
   // open single restart file or base file for multiproc case
 
   if (me == 0) {
-    if (screen) fprintf(screen,"Reading restart file ...\n");
+    utils::logmesg(lmp,"Reading restart file ...\n");
     std::string hfile = file;
     if (multiproc) {
       hfile.replace(hfile.find("%"),1,"base");
@@ -620,10 +620,9 @@ void ReadRestart::header()
 
     if (flag == VERSION) {
       char *version = read_string();
-      if (me == 0) {
+      if (me == 0)
-        if (screen) fprintf(screen,"  restart file = %s, LAMMPS = %s\n",
+        utils::logmesg(lmp,fmt::format("  restart file = {}, LAMMPS = {}\n",
-                            version,universe->version);
+                                       version,universe->version));
-      }
       delete [] version;
 
       // we have no forward compatibility, thus exit with error

src/replicate.cpp

@@ -48,7 +48,7 @@ void Replicate::command(int narg, char **arg)
   int me = comm->me;
   int nprocs = comm->nprocs;
 
-  if (me == 0 && screen) fprintf(screen,"Replicating atoms ...\n");
+  if (me == 0) utils::logmesg(lmp,"Replicating atoms ...\n");
 
   // nrep = total # of replications
 
@@ -349,12 +349,14 @@ void Replicate::command(int narg, char **arg)
     int size_buf_all = 0;
     MPI_Allreduce(&n, &size_buf_all, 1, MPI_INT, MPI_SUM, world);
 
-    if (me == 0 && screen) {
+    if (me == 0) {
-      fmt::print(screen,"  bounding box image = ({} {} {}) to ({} {} {})\n",
+      auto mesg = fmt::format("  bounding box image = ({:.8} {:.8} {:.8}) "
+                              "to ({:.8} {:.8} {:.8})\n",
                               _imagelo[0],_imagelo[1],_imagelo[2],
                               _imagehi[0],_imagehi[1],_imagehi[2]);
-      fmt::print(screen,"  bounding box extra memory = {:.2f} MB\n",
+      mesg += fmt::format("  bounding box extra memory = {:.2f} MB\n",
                           (double)size_buf_all*sizeof(double)/1024/1024);
+      utils::logmesg(lmp,mesg);
     }
 
     // rnk offsets
@@ -632,11 +634,10 @@ void Replicate::command(int narg, char **arg)
     int sum = 0;
     MPI_Reduce(&num_replicas_added, &sum, 1, MPI_INT, MPI_SUM, 0, world);
     double avg = (double) sum / nprocs;
-    if (me == 0 && screen)
+    if (me == 0)
-      fprintf(screen,"  average # of replicas added to proc = %.2f "
+      utils::logmesg(lmp,fmt::format("  average # of replicas added to proc ="
-              "out of %i (%.2f %%)\n",
+                                     " {:.2f} out of {} ({:.2f}%)\n",
-              avg,nx*ny*nz,avg/(nx*ny*nz)*100.0);
+                                     avg,nx*ny*nz,avg/(nx*ny*nz)*100.0));
-
   } else {
 
     for (int iproc = 0; iproc < nprocs; iproc++) {

src/set.cpp

@@ -82,7 +82,7 @@ void Set::command(int narg, char **arg)
   // loop over keyword/value pairs
   // call appropriate routine to reset attributes
 
-  if (comm->me == 0 && screen) fprintf(screen,"Setting atom values ...\n");
+  if (comm->me == 0) utils::logmesg(lmp,"Setting atom values ...\n");
 
   int allcount,origarg;
 
@@ -1264,7 +1264,7 @@ void Set::topology(int keyword)
   // init entire system since comm->exchange is done
   // comm::init needs neighbor::init needs pair::init needs kspace::init, etc
 
-  if (comm->me == 0 && screen) fprintf(screen,"  system init for set ...\n");
+  if (comm->me == 0) utils::logmesg(lmp,"  system init for set ...\n");
   lmp->init();
 
   if (domain->triclinic) domain->x2lamda(atom->nlocal);

src/write_data.cpp

@@ -105,8 +105,7 @@ void WriteData::command(int narg, char **arg)
   //     e.g. pair hybrid coeffs, dpd ghost-atom velocity setting
 
   if (noinit == 0) {
-    if (comm->me == 0 && screen)
+    if (comm->me == 0) utils::logmesg(lmp,"System init for write_data ...\n");
-      fputs("System init for write_data ...\n",screen);
     lmp->init();
 
     // move atoms to new processors before writing file

src/write_restart.cpp

@@ -87,8 +87,7 @@ void WriteRestart::command(int narg, char **arg)
   // comm::init needs neighbor::init needs pair::init needs kspace::init, etc
 
   if (noinit == 0) {
-    if (comm->me == 0 && screen)
+    if (comm->me == 0) utils::logmesg(lmp,"System init for write_restart ...\n");
-      fprintf(screen,"System init for write_restart ...\n");
     lmp->init();
 
     // move atoms to new processors before writing file