From 85582f555ad0e394a9d0287ef7eeabb9beaad239 Mon Sep 17 00:00:00 2001 From: Anders Johansson Date: Thu, 30 May 2024 12:43:39 -0400 Subject: [PATCH] some cleaning --- pair_nequip.cpp | 7 ------- 1 file changed, 7 deletions(-) diff --git a/pair_nequip.cpp b/pair_nequip.cpp index 65cdfa5..de3e27b 100644 --- a/pair_nequip.cpp +++ b/pair_nequip.cpp @@ -421,7 +421,6 @@ void PairNEQUIP::compute(int eflag, int vflag){ torch::Tensor atomic_energy_tensor = output.at("atomic_energy").toTensor().cpu(); auto atomic_energies = atomic_energy_tensor.accessor(); - float atomic_energy_sum = atomic_energy_tensor.sum().data_ptr()[0]; if(vflag){ torch::Tensor v_tensor = output.at("virial").toTensor().cpu(); @@ -447,11 +446,6 @@ void PairNEQUIP::compute(int eflag, int vflag){ if(vflag) std::cout << "virial: " << output.at("virial").toTensor().cpu() << std::endl; } - //std::cout << "atomic energy sum: " << atomic_energy_sum << std::endl; - //std::cout << "Total energy: " << total_energy_tensor << "\n"; - //std::cout << "atomic energy shape: " << atomic_energy_tensor.sizes()[0] << "," << atomic_energy_tensor.sizes()[1] << std::endl; - //std::cout << "atomic energies: " << atomic_energy_tensor << std::endl; - // Write forces and per-atom energies (0-based tags here) for(int itag = 0; itag < inum; itag++){ int i = tag2i[itag]; @@ -459,7 +453,6 @@ void PairNEQUIP::compute(int eflag, int vflag){ f[i][1] = forces[itag][1]; f[i][2] = forces[itag][2]; if (eflag_atom) eatom[i] = atomic_energies[itag][0]; - //printf("%d %d %g %g %g %g %g %g\n", i, type[i], pos[itag][0], pos[itag][1], pos[itag][2], f[i][0], f[i][1], f[i][2]); }