diff --git a/src/KOKKOS/verlet_kokkos.h b/src/KOKKOS/verlet_kokkos.h
index 7b140b6f81ae40bdb393534c7ce29e0f564bc5f2..1e36b1cf6eb718c5296eb9cde905c066f9f3e606 100644
--- a/src/KOKKOS/verlet_kokkos.h
+++ b/src/KOKKOS/verlet_kokkos.h
@@ -31,7 +31,7 @@ class VerletKokkos : public Verlet {
public:
VerletKokkos(class LAMMPS *, int, char **);
~VerletKokkos() {}
- void setup(int flag=1);
+ void setup(int);
void setup_minimal(int);
void run(int);
diff --git a/src/REPLICA/prd.cpp b/src/REPLICA/prd.cpp
index 14eeac8d664551927278454f577de998a7bdc4a0..f7d369cee6a4b162a5fdecc040310f5f60c492b5 100644
--- a/src/REPLICA/prd.cpp
+++ b/src/REPLICA/prd.cpp
@@ -293,7 +293,7 @@ void PRD::command(int narg, char **arg)
update->whichflag = 1;
lmp->init();
- update->integrate->setup();
+ update->integrate->setup(1);
if (temp_flag == 0) {
if (universe->iworld == 0) temp_dephase = temperature->compute_scalar();
@@ -390,7 +390,7 @@ void PRD::command(int narg, char **arg)
update->whichflag = 1;
lmp->init();
- update->integrate->setup();
+ update->integrate->setup(1);
timer->barrier_start();
@@ -545,7 +545,7 @@ void PRD::dynamics(int nsteps, double &time_category)
update->nsteps = nsteps;
lmp->init();
- update->integrate->setup();
+ update->integrate->setup(1);
// this may be needed if don't do full init
//modify->addstep_compute_all(update->ntimestep);
bigint ncalls = neighbor->ncalls;
diff --git a/src/REPLICA/tad.cpp b/src/REPLICA/tad.cpp
index 347cd3ba67c0927740086a879d2de5f750cf3faf..958a57e4e8936e895621fd4ec6fb5cf89baf153e 100644
--- a/src/REPLICA/tad.cpp
+++ b/src/REPLICA/tad.cpp
@@ -264,7 +264,7 @@ void TAD::command(int narg, char **arg)
update->whichflag = 1;
lmp->init();
- update->integrate->setup();
+ update->integrate->setup(1);
// main loop: look for events until out of time
// (1) dynamics, store state, quench, check event, restore state
@@ -342,7 +342,7 @@ void TAD::command(int narg, char **arg)
update->whichflag = 1;
lmp->init();
- update->integrate->setup();
+ update->integrate->setup(1);
// write restart file of hot coords
@@ -448,7 +448,7 @@ void TAD::dynamics()
update->nsteps = t_event;
lmp->init();
- update->integrate->setup();
+ update->integrate->setup(1);
// this may be needed if don't do full init
//modify->addstep_compute_all(update->ntimestep);
int ncalls = neighbor->ncalls;
diff --git a/src/REPLICA/temper.cpp b/src/REPLICA/temper.cpp
index 667f2893c6da1c43828f78c561a0a5d49338b308..d7e8c981bb51a729595aeee17ae8c2c4b43fd71d 100644
--- a/src/REPLICA/temper.cpp
+++ b/src/REPLICA/temper.cpp
@@ -212,7 +212,7 @@ void Temper::command(int narg, char **arg)
if (me_universe == 0 && universe->uscreen)
fprintf(universe->uscreen,"Setting up tempering ...\n");
- update->integrate->setup();
+ update->integrate->setup(1);
if (me_universe == 0) {
if (universe->uscreen) {
diff --git a/src/REPLICA/verlet_split.cpp b/src/REPLICA/verlet_split.cpp
index 4572170f34f6132fa4ca6ef1b081147142a8d011..3d4e25b7b42d06284f15324a8f8aef1f824c6ac7 100644
--- a/src/REPLICA/verlet_split.cpp
+++ b/src/REPLICA/verlet_split.cpp
@@ -239,13 +239,13 @@ void VerletSplit::init()
servant partition only sets up KSpace calculation
------------------------------------------------------------------------- */
-void VerletSplit::setup()
+void VerletSplit::setup(int flag)
{
if (comm->me == 0 && screen)
fprintf(screen,"Setting up Verlet/split run ...\n");
if (!master) force->kspace->setup();
- else Verlet::setup();
+ else Verlet::setup(flag);
}
/* ----------------------------------------------------------------------
diff --git a/src/REPLICA/verlet_split.h b/src/REPLICA/verlet_split.h
index 2d25131df30b5c289a4983a317f98f79ec7b336b..b3ee87e580bbfc47e7585c05ce0d9195cc3d6af5 100644
--- a/src/REPLICA/verlet_split.h
+++ b/src/REPLICA/verlet_split.h
@@ -29,7 +29,7 @@ class VerletSplit : public Verlet {
VerletSplit(class LAMMPS *, int, char **);
~VerletSplit();
void init();
- void setup();
+ void setup(int);
void setup_minimal(int);
void run(int);
bigint memory_usage();
diff --git a/src/USER-INTEL/verlet_lrt_intel.h b/src/USER-INTEL/verlet_lrt_intel.h
index 0d7154ff643ee7a71af39057b13668345939ce1d..7380cc6376b3c649351579ecbc0a563f6a85cf99 100644
--- a/src/USER-INTEL/verlet_lrt_intel.h
+++ b/src/USER-INTEL/verlet_lrt_intel.h
@@ -41,7 +41,7 @@ class VerletLRTIntel : public Verlet {
VerletLRTIntel(class LAMMPS *, int, char **);
virtual ~VerletLRTIntel();
virtual void init();
- virtual void setup(int flag = 1);
+ virtual void setup(int flag);
virtual void run(int);
protected:
diff --git a/src/USER-MISC/temper_grem.cpp b/src/USER-MISC/temper_grem.cpp
index 6ce7da8d6adea2267ebbb87a92469cfe7367f41f..9e5a4c5c3b95aed6cec87ea62e88d000874d9cc8 100644
--- a/src/USER-MISC/temper_grem.cpp
+++ b/src/USER-MISC/temper_grem.cpp
@@ -214,7 +214,7 @@ void TemperGrem::command(int narg, char **arg)
if (me_universe == 0 && universe->uscreen)
fprintf(universe->uscreen,"Setting up tempering ...\n");
- update->integrate->setup();
+ update->integrate->setup(1);
if (me_universe == 0) {
if (universe->uscreen) {
diff --git a/src/USER-MISC/temper_npt.cpp b/src/USER-MISC/temper_npt.cpp
index e405377d794a02a0ad1133199ab633ddf913bf95..60f9313fdd7a192b1ae59b6720204f9c13cebadf 100644
--- a/src/USER-MISC/temper_npt.cpp
+++ b/src/USER-MISC/temper_npt.cpp
@@ -190,7 +190,7 @@ void TemperNPT::command(int narg, char **arg)
if (me_universe == 0 && universe->uscreen)
fprintf(universe->uscreen,"Setting up tempering ...\n");
- update->integrate->setup();
+ update->integrate->setup(1);
if (me_universe == 0) {
if (universe->uscreen) {
diff --git a/src/USER-OMP/respa_omp.cpp b/src/USER-OMP/respa_omp.cpp
index aa4aa65a4fcefec8bc143367d63347306c1c3bc6..ac1c2d53d4222da3d3fa6975455abb3745a6e23c 100644
--- a/src/USER-OMP/respa_omp.cpp
+++ b/src/USER-OMP/respa_omp.cpp
@@ -67,24 +67,26 @@ void RespaOMP::init()
setup before run
------------------------------------------------------------------------- */
-void RespaOMP::setup()
+void RespaOMP::setup(int flag)
{
if (comm->me == 0 && screen) {
fprintf(screen,"Setting up r-RESPA/omp run ...\n");
- fprintf(screen," Unit style : %s\n", update->unit_style);
- fprintf(screen," Current step : " BIGINT_FORMAT "\n", update->ntimestep);
- fprintf(screen," Time steps :");
- for (int ilevel=0; ilevel < nlevels; ++ilevel)
- fprintf(screen," %d:%g",ilevel+1, step[ilevel]);
- fprintf(screen,"\n r-RESPA fixes :");
- for (int l=0; l < modify->n_post_force_respa; ++l) {
- Fix *f = modify->fix[modify->list_post_force_respa[l]];
- if (f->respa_level >= 0)
- fprintf(screen," %d:%s[%s]",
- MIN(f->respa_level+1,nlevels),f->style,f->id);
+ if (flag) {
+ fprintf(screen," Unit style : %s\n", update->unit_style);
+ fprintf(screen," Current step : " BIGINT_FORMAT "\n", update->ntimestep);
+ fprintf(screen," Time steps :");
+ for (int ilevel=0; ilevel < nlevels; ++ilevel)
+ fprintf(screen," %d:%g",ilevel+1, step[ilevel]);
+ fprintf(screen,"\n r-RESPA fixes :");
+ for (int l=0; l < modify->n_post_force_respa; ++l) {
+ Fix *f = modify->fix[modify->list_post_force_respa[l]];
+ if (f->respa_level >= 0)
+ fprintf(screen," %d:%s[%s]",
+ MIN(f->respa_level+1,nlevels),f->style,f->id);
+ }
+ fprintf(screen,"\n");
+ timer->print_timeout(screen);
}
- fprintf(screen,"\n");
- timer->print_timeout(screen);
}
update->setupflag = 1;
diff --git a/src/USER-OMP/respa_omp.h b/src/USER-OMP/respa_omp.h
index 89ddbe78af8b42acb5260cdf79e3499a18514afb..dc01e3dc5bc9d09db88e650ea453509bdfd92b77 100644
--- a/src/USER-OMP/respa_omp.h
+++ b/src/USER-OMP/respa_omp.h
@@ -30,7 +30,7 @@ class RespaOMP : public Respa, public ThrOMP {
RespaOMP(class LAMMPS *, int, char **);
virtual ~RespaOMP() {}
virtual void init();
- virtual void setup();
+ virtual void setup(int);
virtual void setup_minimal(int);
protected:
diff --git a/src/integrate.h b/src/integrate.h
index 4ca3a788fa3d8f1754674a030cb0ce6d8b5d7c32..9a50fad1f74c3c5a20df76d7764bda389a57f537 100644
--- a/src/integrate.h
+++ b/src/integrate.h
@@ -23,7 +23,7 @@ class Integrate : protected Pointers {
Integrate(class LAMMPS *, int, char **);
virtual ~Integrate();
virtual void init();
- virtual void setup(int flag=1) = 0;
+ virtual void setup(int flag) = 0;
virtual void setup_minimal(int) = 0;
virtual void run(int) = 0;
virtual void cleanup() {}
diff --git a/src/respa.h b/src/respa.h
index 0b08b12bd7088220ce63000c054b3278cba34fe2..f910f0c666179f5d75247d9c1023490c221d86f8 100644
--- a/src/respa.h
+++ b/src/respa.h
@@ -48,7 +48,7 @@ class Respa : public Integrate {
Respa(class LAMMPS *, int, char **);
virtual ~Respa();
virtual void init();
- virtual void setup(int flag=1);
+ virtual void setup(int);
virtual void setup_minimal(int);
virtual void run(int);
virtual void cleanup();
diff --git a/src/run.cpp b/src/run.cpp
index 331754534287e9561b38c91a27e2234f0f7fdc67..37af977e3450f2b2b07ff38c3c35199447ddcc44 100644
--- a/src/run.cpp
+++ b/src/run.cpp
@@ -175,7 +175,7 @@ void Run::command(int narg, char **arg)
if (preflag || update->first_update == 0) {
lmp->init();
- update->integrate->setup();
+ update->integrate->setup(1);
} else output->setup(0);
timer->init();
@@ -216,7 +216,7 @@ void Run::command(int narg, char **arg)
if (preflag || iter == 0) {
lmp->init();
- update->integrate->setup();
+ update->integrate->setup(1);
} else output->setup(0);
timer->init();
diff --git a/src/verlet.h b/src/verlet.h
index 29bd3f16b34424d16ea5abd0a0f48b7715ef6829..e71932a8615e9d1eefa5a2e560a9faccf8681351 100644
--- a/src/verlet.h
+++ b/src/verlet.h
@@ -29,7 +29,7 @@ class Verlet : public Integrate {
Verlet(class LAMMPS *, int, char **);
virtual ~Verlet() {}
virtual void init();
- virtual void setup(int flag=1);
+ virtual void setup(int flag);
virtual void setup_minimal(int);
virtual void run(int);
void cleanup();