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This commit is contained in:
Steve Plimpton
2022-03-15 16:15:57 -06:00
parent 2a171cf2a2
commit 99fa769800
2 changed files with 11 additions and 7 deletions
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12
src/MDI/mdi_engine.cpp
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@ -329,10 +329,10 @@ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm)
} else if (strcmp(command,"<ENERGY") == 0) {
evaluate();
send_pe();
send_energy();
} else if (strcmp(command,"<FORCES") == 0) {
evaluate()
evaluate();
send_double3(FORCE);
} else if (strcmp(command,"<KE") == 0) {
@ -768,7 +768,7 @@ void MDIEngine::mdi_optg()
void MDIEngine::receive_natoms()
{
int natoms;
ierr = MDI_Recv(&natoms,1,MDI_INT,mdicomm);
int ierr = MDI_Recv(&natoms,1,MDI_INT,mdicomm);
if (ierr) error->all(FLERR,"MDI: >NATOMS data");
MPI_Bcast(&natoms,1,MPI_INT,0,world);
if (natoms < 0) error->all(FLERR,"MDI received natoms < 0");
@ -783,7 +783,7 @@ void MDIEngine::receive_natoms()
void MDIEngine::send_natoms()
{
int natoms = static_cast<int> (atom->natoms);
ierr = MDI_Send(&natoms,1,MDI_INT,mdicomm);
int ierr = MDI_Send(&natoms,1,MDI_INT,mdicomm);
if (ierr != 0) error->all(FLERR,"MDI: <NATOMS data");
}
@ -793,7 +793,7 @@ void MDIEngine::send_natoms()
void MDIEngine::send_ntypes()
{
ierr = MDI_Send(&atom->ntypes,1,MDI_INT,mdicomm);
int ierr = MDI_Send(&atom->ntypes,1,MDI_INT,mdicomm);
if (ierr != 0) error->all(FLERR, "MDI: <NTYPES data");
}
@ -1118,7 +1118,7 @@ void MDIEngine::send_total_energy()
send potential energy
---------------------------------------------------------------------- */
void MDIEngine::send_pe()
void MDIEngine::send_energy()
{
double potential_energy = pe->compute_scalar();
potential_energy *= lmp2mdi_energy;

6
src/MDI/mdi_engine.h
View File

@ -90,6 +90,10 @@ class MDIEngine : public Command {
void mdi_md();
void mdi_optg();
void receive_natoms();
void send_natoms();
void send_ntypes();
void receive_double1(int);
void receive_int1(int);
void receive_double3(int, int);
@ -99,7 +103,7 @@ class MDIEngine : public Command {
void send_labels();
void send_total_energy();
void send_pe();
void send_energy();
void send_ke();
void send_cell();