From 93ed68eaedbd4f779d232519beb754041a030068 Mon Sep 17 00:00:00 2001
From: Rafael Ravedutti <rafaelravedutti@gmail.com>
Date: Tue, 28 Nov 2023 03:21:41 +0100
Subject: [PATCH] Fix copper lattice setup when using several ranks
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
---
runtime/copper_fcc_lattice.hpp | 8 +-------
runtime/pairs.hpp | 5 +++++
runtime/thermo.hpp | 6 +++---
runtime/timing.hpp | 2 +-
4 files changed, 10 insertions(+), 11 deletions(-)
diff --git a/runtime/copper_fcc_lattice.hpp b/runtime/copper_fcc_lattice.hpp
index e1b063b..c883d65 100644
--- a/runtime/copper_fcc_lattice.hpp
+++ b/runtime/copper_fcc_lattice.hpp
@@ -73,7 +73,7 @@ double copper_fcc_lattice(PairsSimulation *ps, int nx, int ny, int nz, double xp
double ylo = 0.0, yhi = yprd;
double zlo = 0.0, zhi = zprd;
int natoms = 0;
- int natoms_expected = 4 * nx * ny * nz;
+ //int natoms_expected = 4 * nx * ny * nz;
double alat = pow((4.0 / rho), (1.0 / 3.0));
int ilo = (int) (xlo / (0.5 * alat) - 1);
@@ -142,12 +142,6 @@ double copper_fcc_lattice(PairsSimulation *ps, int nx, int ny, int nz, double xp
if(oy * subboxdim > jhi) { oy = 0; oz++; }
}
- if(natoms != natoms_expected) {
- std::cerr << "copper_fcc_lattice(): incorrect number of atoms "
- << "(" << natoms << " / " << natoms_expected << ")" << std::endl;
- exit(-1);
- }
-
return natoms;
}
diff --git a/runtime/pairs.hpp b/runtime/pairs.hpp
index 74aa5ed..aa6be15 100644
--- a/runtime/pairs.hpp
+++ b/runtime/pairs.hpp
@@ -171,6 +171,11 @@ public:
void fillCommunicationArrays(int neighbor_ranks[], int pbc[], real_t subdom[]);
void sync() { device_synchronize(); }
+ void printTimers() {
+ if(this->getDomainPartitioner()->getRank() == 0) {
+ this->getTimers()->print();
+ }
+ }
};
template<typename T_ptr>
diff --git a/runtime/thermo.hpp b/runtime/thermo.hpp
index 7c999d6..8f00fd2 100644
--- a/runtime/thermo.hpp
+++ b/runtime/thermo.hpp
@@ -15,7 +15,7 @@ double compute_thermo(PairsSimulation *ps, int nlocal, double xprd, double yprd,
if(ps->getDomainPartitioner()->getWorldSize() > 1) {
int global_natoms;
- MPI_Reduce(&natoms, &global_natoms, 1, MPI_INT, MPI_SUM, 0, MPI_COMM_WORLD);
+ MPI_Allreduce(&natoms, &global_natoms, 1, MPI_INT, MPI_SUM, MPI_COMM_WORLD);
natoms = global_natoms;
}
@@ -37,7 +37,7 @@ double compute_thermo(PairsSimulation *ps, int nlocal, double xprd, double yprd,
if(ps->getDomainPartitioner()->getWorldSize() > 1) {
double global_t;
- MPI_Reduce(&t, &global_t, 1, MPI_DOUBLE, MPI_SUM, 0, MPI_COMM_WORLD);
+ MPI_Allreduce(&t, &global_t, 1, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD);
t = global_t;
}
@@ -66,7 +66,7 @@ void adjust_thermo(PairsSimulation *ps, int nlocal, double xprd, double yprd, do
if(ps->getDomainPartitioner()->getWorldSize() > 1) {
int global_natoms;
- MPI_Reduce(&natoms, &global_natoms, 1, MPI_INT, MPI_SUM, 0, MPI_COMM_WORLD);
+ MPI_Allreduce(&natoms, &global_natoms, 1, MPI_INT, MPI_SUM, MPI_COMM_WORLD);
natoms = global_natoms;
MPI_Allreduce(&vxtot, &tmp, 1, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD);
vxtot = tmp / natoms;
diff --git a/runtime/timing.hpp b/runtime/timing.hpp
index 671a48b..6c35e22 100644
--- a/runtime/timing.hpp
+++ b/runtime/timing.hpp
@@ -19,7 +19,7 @@ void stop_timer(PairsSimulation *ps, int id) {
}
void print_timers(PairsSimulation *ps) {
- ps->getTimers()->print();
+ ps->printTimers();
}
}
--
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