diff --git a/lib/gpu/lal_base_amoeba.cpp b/lib/gpu/lal_base_amoeba.cpp index 21a97a0852..ceb9b97cbc 100644 --- a/lib/gpu/lal_base_amoeba.cpp +++ b/lib/gpu/lal_base_amoeba.cpp @@ -656,7 +656,7 @@ void BaseAmoebaT::precompute_induce(const int inum_full, const int bsorder, template void BaseAmoebaT::compute_fphi_uind(const int inum_full, const int bsorder, double ***host_thetai1, double ***host_thetai2, - double ***host_thetai3, int** igrid, + double ***host_thetai3, int** host_igrid, double *host_grid_brick_start, double ****host_grid_brick, void** host_fdip_phi1, void **host_fdip_phi2, void **host_fdip_sum_phi, int nzlo_out, int nzhi_out, int nylo_out, int nyhi_out, @@ -666,9 +666,9 @@ void BaseAmoebaT::compute_fphi_uind(const int inum_full, const int bsorder, if (first_iteration) { precompute_induce(inum_full, bsorder, host_thetai1, host_thetai2, host_thetai3, - igrid, host_grid_brick_start, host_grid_brick, nzlo_out, nzhi_out, + host_igrid, host_grid_brick_start, host_grid_brick, nzlo_out, nzhi_out, nylo_out, nyhi_out, nxlo_out, nxhi_out); - if (first_iteration) first_iteration = false; + first_iteration = false; } // update the cgrid_brick with data host diff --git a/src/GPU/pair_amoeba_gpu.cpp b/src/GPU/pair_amoeba_gpu.cpp index 936cf8afbc..8d799a82eb 100644 --- a/src/GPU/pair_amoeba_gpu.cpp +++ b/src/GPU/pair_amoeba_gpu.cpp @@ -290,6 +290,8 @@ void PairAmoebaGPU::induce() int debug = 1; + first_induce_iteration = true; + // set cutoffs, taper coeffs, and PME params // create qfac here, free at end of polar() @@ -486,8 +488,6 @@ void PairAmoebaGPU::induce() // conjugate gradient iteration of the mutual induced dipoles - first_induce_iteration = true; - while (!done) { iter++;