MPIPot Class Reference

#include <MPIPot.h>

Inheritance diagram for MPIPot:

Public Member Functions
	MPIPot (const Parameters &p)
	~MPIPot ()
void	initialize ()
void	cleanMemory (void)
void	force (long N, const double *R, const int *atomicNrs, double *F, double *U, double *variance, const double *box)
Public Member Functions inherited from eonc::Potential
	Potential (PotType a_ptype)
	Potential (PotType a_ptype, const Parameters &)
	Potential (const Parameters &a_params)
virtual	~Potential ()
std::tuple< double, AtomMatrix >	get_ef (const AtomMatrix &pos, const VectorXi &atmnrs, const Matrix3d &box)
PotType	getType () const
virtual bool	isSurrogate () const noexcept
	Whether this is a surrogate (GP) potential.
virtual bool	requiresIsolatedMoleculeLayout () const noexcept
	True for molecular QM / non-PBC backends (NWChem socket, ASE ORCA/NWChem, …).
virtual bool	isThreadSafe () const noexcept
	Whether this potential's force() can be called from multiple threads on the SAME instance.
virtual bool	isSharedInstanceThreadSafe () const noexcept
	Conservative gate for sharing one Potential instance across threads.
virtual bool	needsPerImageInstance () const noexcept
	Whether NEB should create separate Potential instances per image for true parallel force evaluation.
virtual bool	supportsBatchEvaluation () const noexcept
	Whether this potential supports batched evaluation of N systems in a single call.
virtual void	forceBatch (long nSystems, long nAtoms, const double *const *positions, const int *const *atomicNrs, double *const *forces, double *energies, double *variances, const double *const *boxes)
	Evaluate forces for N systems in a single call.

Private Attributes
int	potentialRank {0}
double	poll_period {0.0}

Additional Inherited Members
Public Attributes inherited from eonc::Potential
std::atomic< size_t >	forceCallCounter
Protected Attributes inherited from eonc::Potential
PotType	ptype

Detailed Description

Definition at line 17 of file MPIPot.h.

Constructor & Destructor Documentation

MPIPot()

MPIPot::MPIPot

(

const Parameters &

p

)

Definition at line 21 of file MPIPot.cpp.

    : Potential(p) {
  potentialRank = p.potential_options.MPIPotentialRank;
  poll_period = p.potential_options.MPIPollPeriod;
  return;
}

~MPIPot()

MPIPot::~MPIPot

(

)

Definition at line 30 of file MPIPot.cpp.

{ cleanMemory(); }

Member Function Documentation

cleanMemory()

void MPIPot::cleanMemory

(

void

)

Definition at line 28 of file MPIPot.cpp.

{ return; }

force()

void MPIPot::force ( long N, const double * R, const int * atomicNrs, double * F, double * U, double * variance, const double * box )

virtual

Implements eonc::Potential.

Definition at line 32 of file MPIPot.cpp.

                                                                   {
  variance = nullptr;
  // Send data to potential
  int pbc = 1;
  int failed;
  char cwd[1024];
  long icwd[1024];
  getcwd(cwd, 1024);
  for (int i = 0; i < 1024; i++) {
    icwd[i] = static_cast<long>(cwd[i]);
  }
  int intn = static_cast<int>(N);
  MPI_Send(&intn, 1, MPI_INT, potentialRank, 0, MPI_COMM_WORLD);
  MPI_Send(atomicNrs, N, MPI_INT, potentialRank, 0, MPI_COMM_WORLD);
  MPI_Send(R, 3 * N, MPI_DOUBLE, potentialRank, 0, MPI_COMM_WORLD);
  MPI_Send(box, 9, MPI_DOUBLE, potentialRank, 0, MPI_COMM_WORLD);
  MPI_Send(&pbc, 1, MPI_INT, potentialRank, 0, MPI_COMM_WORLD);
  MPI_Send(&icwd[0], 1024, MPI_INT, potentialRank, 0, MPI_COMM_WORLD);
 
  if (poll_period > 0.0) {
    int eon_flag = 0;
    MPI_Iprobe(potentialRank, 0, MPI_COMM_WORLD, &eon_flag, MPI_STATUS_IGNORE);
    while (!eon_flag) {
      usleep(static_cast<useconds_t>(poll_period / 1000000.0));
      MPI_Iprobe(potentialRank, 0, MPI_COMM_WORLD, &eon_flag,
                 MPI_STATUS_IGNORE);
    }
  }
 
  // Recv data from potential
  MPI_Recv(&failed, 1, MPI_INT, potentialRank, 0, MPI_COMM_WORLD,
           MPI_STATUS_IGNORE);
  if (failed == 1) {
    throw 100;
  }
 
  MPI_Recv(U, 1, MPI_DOUBLE, potentialRank, 0, MPI_COMM_WORLD,
           MPI_STATUS_IGNORE);
  MPI_Recv(F, 3 * N, MPI_DOUBLE, potentialRank, 0, MPI_COMM_WORLD,
           MPI_STATUS_IGNORE);
  // printf("energy: %12.4e\n", *U);
  // printf("forces:\n");
  // for (int i=0;i<N;i++) printf("%12.4e %12.4e %12.4e\n", F[3*i], F[3*i+1],
  // F[3*i+2]);
}

initialize()

void MPIPot::initialize ( )

inline

Definition at line 22 of file MPIPot.h.

{};

Member Data Documentation

poll_period

double MPIPot::poll_period {0.0}

private

Definition at line 29 of file MPIPot.h.

{0.0};

potentialRank

int MPIPot::potentialRank {0}

private

Definition at line 28 of file MPIPot.h.

{0};

---

The documentation for this class was generated from the following files:

• /home/runner/work/eOn/eOn/include/eon/potentials/MPIPot/MPIPot.h
• /home/runner/work/eOn/eOn/client/potentials/MPIPot/MPIPot.cpp