From ff9ccc96bfeed29f65d2c5ad4ba4faf1b0d3f468 Mon Sep 17 00:00:00 2001 From: rohskopf Date: Tue, 17 Jan 2023 21:11:07 -0700 Subject: [PATCH] Clean up --- examples/meam/msmeam/test.dump | 12 +-- examples/meam/msmeam/test.log | 22 ++--- examples/meam/msmeam/test.out | 64 +++--------- src/MEAM/arho2 | 175 --------------------------------- src/MEAM/meam_setup_done.cpp | 10 -- src/MEAM/meam_setup_global.cpp | 2 - src/MEAM/pair_meam.cpp | 9 +- src/tokenizer.cpp | 2 - 8 files changed, 30 insertions(+), 266 deletions(-) delete mode 100644 src/MEAM/arho2 diff --git a/examples/meam/msmeam/test.dump b/examples/meam/msmeam/test.dump index 45d17a5228..6faee7ce12 100644 --- a/examples/meam/msmeam/test.dump +++ b/examples/meam/msmeam/test.dump @@ -7,9 +7,9 @@ ITEM: BOX BOUNDS pp pp pp -4.0000000000000000e+00 4.0000000000000000e+00 -4.0000000000000000e+00 4.0000000000000000e+00 ITEM: ATOMS id x y z fx fy fz c_pot_energy c_stress[1] c_stress[2] c_stress[3] c_stress[4] c_stress[5] c_stress[6] -1 0 0 0 -131.977 -88.3322 0 22.9236 -2.14786e+08 -1.62719e+08 -0 -2.05378e+07 -0 -0 -2 2.2 0 0 120.857 -0.482171 0 14.7745 -2.12113e+08 -0 -0 403352 -0 -0 -3 0.3 2.3 0 11.1201 88.8144 0 8.61773 -2.67245e+06 -1.62719e+08 -0 -2.09411e+07 -0 -0 +1 0 0 0 -131.925 -88.3005 0 22.9153 -2.147e+08 -1.62661e+08 -0 -2.05301e+07 -0 -0 +2 2.2 0 0 120.809 -0.482171 0 14.7692 -2.12028e+08 -0 -0 403352 -0 -0 +3 0.3 2.3 0 11.1159 88.7827 0 8.61478 -2.67145e+06 -1.62661e+08 -0 -2.09335e+07 -0 -0 ITEM: TIMESTEP 1 ITEM: NUMBER OF ATOMS @@ -19,6 +19,6 @@ ITEM: BOX BOUNDS pp pp pp -4.0000000000000000e+00 4.0000000000000000e+00 -4.0000000000000000e+00 4.0000000000000000e+00 ITEM: ATOMS id x y z fx fy fz c_pot_energy c_stress[1] c_stress[2] c_stress[3] c_stress[4] c_stress[5] c_stress[6] -1 0 0 0 -131.977 -88.3322 0 22.9236 -2.14786e+08 -1.62719e+08 -0 -2.05378e+07 -0 -0 -2 2.2 0 0 120.857 -0.482171 0 14.7745 -2.12113e+08 -0 -0 403352 -0 -0 -3 0.3 2.3 0 11.1201 88.8144 0 8.61773 -2.67245e+06 -1.62719e+08 -0 -2.09411e+07 -0 -0 +1 0 0 0 -131.925 -88.3005 0 22.9153 -2.147e+08 -1.62661e+08 -0 -2.05301e+07 -0 -0 +2 2.2 0 0 120.809 -0.482171 0 14.7692 -2.12028e+08 -0 -0 403352 -0 -0 +3 0.3 2.3 0 11.1159 88.7827 0 8.61478 -2.67145e+06 -1.62661e+08 -0 -2.09335e+07 -0 -0 diff --git a/examples/meam/msmeam/test.log b/examples/meam/msmeam/test.log index 813acd55da..f80c80aa30 100644 --- a/examples/meam/msmeam/test.log +++ b/examples/meam/msmeam/test.log @@ -83,24 +83,24 @@ Neighbor list info ... pair build: halffull/newton stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes +Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step Temp TotEng Press Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume c_eatoms - 0 0 15.438614 491542.52 839006.02 635621.55 0 80225.587 0 0 8 8 8 512 15.438614 - 1 0 15.438614 491542.52 839006.02 635621.55 0 80225.587 0 0 8 8 8 512 15.438614 -Loop time of 6.7095e-05 on 1 procs for 1 steps with 3 atoms + 0 0 15.433079 491354.7 838670.96 635393.15 0 80195.797 0 0 8 8 8 512 15.433079 + 1 0 15.433079 491354.7 838670.96 635393.15 0 80195.797 0 0 8 8 8 512 15.433079 +Loop time of 8.6099e-05 on 1 procs for 1 steps with 3 atoms -Performance: 1287.726 ns/day, 0.019 hours/ns, 14904.240 timesteps/s -77.5% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 1003.496 ns/day, 0.024 hours/ns, 11614.537 timesteps/s +65.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.7954e-05 | 2.7954e-05 | 2.7954e-05 | 0.0 | 41.66 +Pair | 2.6205e-05 | 2.6205e-05 | 2.6205e-05 | 0.0 | 30.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 3.164e-06 | 3.164e-06 | 3.164e-06 | 0.0 | 4.72 -Output | 3.1658e-05 | 3.1658e-05 | 3.1658e-05 | 0.0 | 47.18 -Modify | 1.712e-06 | 1.712e-06 | 1.712e-06 | 0.0 | 2.55 -Other | | 2.607e-06 | | | 3.89 +Comm | 4.272e-06 | 4.272e-06 | 4.272e-06 | 0.0 | 4.96 +Output | 5.2102e-05 | 5.2102e-05 | 5.2102e-05 | 0.0 | 60.51 +Modify | 3.79e-07 | 3.79e-07 | 3.79e-07 | 0.0 | 0.44 +Other | | 3.141e-06 | | | 3.65 Nlocal: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/meam/msmeam/test.out b/examples/meam/msmeam/test.out index 72592b4673..30a6616f40 100644 --- a/examples/meam/msmeam/test.out +++ b/examples/meam/msmeam/test.out @@ -80,8 +80,6 @@ Tokenizer::next_double() current = 0.0 Tokenizer::next_double() current = 2.0 Tokenizer::next_double() current = 0.70 Tokenizer::next_int() current = 0 -^^^^^ Filling tm -^^^^^ Filling tm Tokenizer::next_double() current = 1 Tokenizer::next_double() current = 1 Tokenizer::next_double() current = 0 @@ -214,64 +212,24 @@ Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 ---- compute derivatives of energy wrt ... -phip sij -116.571511 1.000000 -drhodr -1.327736 -0.011564 -fp 4.976162 -13.618158 -dUdrij -123.021058 ---- compute derivatives of energy wrt ... -phip sij -86.757953 1.000000 -drhodr -0.821855 -0.007170 -fp 4.976162 -14.961215 -dUdrij -90.740359 ---- compute derivatives of energy wrt ... -phip sij 0.129370 1.000000 -drhodr -0.000000 -0.002189 -fp -13.618158 4.976162 -dUdrij 0.118475 ---- compute derivatives of energy wrt ... -phip sij 0.140206 1.000000 -drhodr -0.000000 -0.002956 -fp -14.961215 4.976162 -dUdrij 0.125499 -Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes +Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step Temp TotEng Press Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume c_eatoms - 0 0 15.438614 491542.52 839006.02 635621.55 0 80225.587 0 0 8 8 8 512 15.438614 ---- compute derivatives of energy wrt ... -phip sij -116.571511 1.000000 -drhodr -1.327736 -0.011564 -fp 4.976162 -13.618158 -dUdrij -123.021058 ---- compute derivatives of energy wrt ... -phip sij -86.757953 1.000000 -drhodr -0.821855 -0.007170 -fp 4.976162 -14.961215 -dUdrij -90.740359 ---- compute derivatives of energy wrt ... -phip sij 0.129370 1.000000 -drhodr -0.000000 -0.002189 -fp -13.618158 4.976162 -dUdrij 0.118475 ---- compute derivatives of energy wrt ... -phip sij 0.140206 1.000000 -drhodr -0.000000 -0.002956 -fp -14.961215 4.976162 -dUdrij 0.125499 - 1 0 15.438614 491542.52 839006.02 635621.55 0 80225.587 0 0 8 8 8 512 15.438614 -Loop time of 6.7095e-05 on 1 procs for 1 steps with 3 atoms + 0 0 15.433079 491354.7 838670.96 635393.15 0 80195.797 0 0 8 8 8 512 15.433079 + 1 0 15.433079 491354.7 838670.96 635393.15 0 80195.797 0 0 8 8 8 512 15.433079 +Loop time of 8.3795e-05 on 1 procs for 1 steps with 3 atoms -Performance: 1287.726 ns/day, 0.019 hours/ns, 14904.240 timesteps/s -77.5% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 1031.088 ns/day, 0.023 hours/ns, 11933.886 timesteps/s +57.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.7954e-05 | 2.7954e-05 | 2.7954e-05 | 0.0 | 41.66 +Pair | 2.1835e-05 | 2.1835e-05 | 2.1835e-05 | 0.0 | 26.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 3.164e-06 | 3.164e-06 | 3.164e-06 | 0.0 | 4.72 -Output | 3.1658e-05 | 3.1658e-05 | 3.1658e-05 | 0.0 | 47.18 -Modify | 1.712e-06 | 1.712e-06 | 1.712e-06 | 0.0 | 2.55 -Other | | 2.607e-06 | | | 3.89 +Comm | 3.128e-06 | 3.128e-06 | 3.128e-06 | 0.0 | 3.73 +Output | 5.4931e-05 | 5.4931e-05 | 5.4931e-05 | 0.0 | 65.55 +Modify | 1.601e-06 | 1.601e-06 | 1.601e-06 | 0.0 | 1.91 +Other | | 2.3e-06 | | | 2.74 Nlocal: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/src/MEAM/arho2 b/src/MEAM/arho2 deleted file mode 100644 index 57c3b47f17..0000000000 --- a/src/MEAM/arho2 +++ /dev/null @@ -1,175 +0,0 @@ -./pair_meam.cpp: meam_inst->meam_dens_setup(atom->nmax, nall, n); -./pair_meam.cpp: printf("before meam_dens_init %f %f\n", meam_inst->arho2m[0][0], meam_inst->arho3m[0][0]); -./pair_meam.cpp: meam_inst->meam_dens_init(i,ntype,type,map,x, -./pair_meam.cpp: printf("after meam_dens_init %f %f\n", meam_inst->arho2m[0][0], meam_inst->arho3m[0][0]); -./pair_meam.cpp: printf("before revcomm %f %f\n", meam_inst->arho2m[0][0], meam_inst->arho3m[0][0]); -./pair_meam.cpp: printf("after revcomm %f %f\n", meam_inst->arho2m[0][0], meam_inst->arho3m[0][0]); -./pair_meam.cpp: meam_inst->meam_dens_final(nlocal,eflag_either,eflag_global,eflag_atom, -./pair_meam.cpp: printf("before forcomm %f %f\n", meam_inst->arho2m[0][0], meam_inst->arho3m[0][0]); -./pair_meam.cpp: printf("after forcomm %f %f\n", meam_inst->arho2m[0][0], meam_inst->arho3m[0][0]); -./pair_meam.cpp: meam_inst->meam_force(i,eflag_global,eflag_atom,vflag_global, -./pair_meam.cpp: meam_inst->msmeamflag = 0; -./pair_meam.cpp: meam_inst->msmeamflag = 1; -./pair_meam.cpp: meam_inst->meam_setup_done(&cutmax); -./pair_meam.cpp: meam_inst->meam_setup_global(nlibelements, lat.data(), ielement.data(), atwt.data(), -./pair_meam.cpp: meam_inst->meam_setup_global(nlibelements, lat.data(), ielement.data(), atwt.data(), -./pair_meam.cpp: meam_inst->meam_setup_param(which,value,nindex,index,&errorflag); -./pair_meam.cpp: buf[m++] = meam_inst->rho0[j]; -./pair_meam.cpp: buf[m++] = meam_inst->rho1[j]; -./pair_meam.cpp: buf[m++] = meam_inst->rho2[j]; -./pair_meam.cpp: buf[m++] = meam_inst->rho3[j]; -./pair_meam.cpp: buf[m++] = meam_inst->frhop[j]; -./pair_meam.cpp: buf[m++] = meam_inst->gamma[j]; -./pair_meam.cpp: buf[m++] = meam_inst->dgamma1[j]; -./pair_meam.cpp: buf[m++] = meam_inst->dgamma2[j]; -./pair_meam.cpp: buf[m++] = meam_inst->dgamma3[j]; -./pair_meam.cpp: buf[m++] = meam_inst->arho2b[j]; -./pair_meam.cpp: buf[m++] = meam_inst->arho1[j][0]; -./pair_meam.cpp: buf[m++] = meam_inst->arho1[j][1]; -./pair_meam.cpp: buf[m++] = meam_inst->arho1[j][2]; -./pair_meam.cpp: buf[m++] = meam_inst->arho2[j][0]; -./pair_meam.cpp: buf[m++] = meam_inst->arho2[j][1]; -./pair_meam.cpp: buf[m++] = meam_inst->arho2[j][2]; -./pair_meam.cpp: buf[m++] = meam_inst->arho2[j][3]; -./pair_meam.cpp: buf[m++] = meam_inst->arho2[j][4]; -./pair_meam.cpp: buf[m++] = meam_inst->arho2[j][5]; -./pair_meam.cpp: for (k = 0; k < 10; k++) buf[m++] = meam_inst->arho3[j][k]; -./pair_meam.cpp: buf[m++] = meam_inst->arho3b[j][0]; -./pair_meam.cpp: buf[m++] = meam_inst->arho3b[j][1]; -./pair_meam.cpp: buf[m++] = meam_inst->arho3b[j][2]; -./pair_meam.cpp: buf[m++] = meam_inst->t_ave[j][0]; -./pair_meam.cpp: buf[m++] = meam_inst->t_ave[j][1]; -./pair_meam.cpp: buf[m++] = meam_inst->t_ave[j][2]; -./pair_meam.cpp: buf[m++] = meam_inst->tsq_ave[j][0]; -./pair_meam.cpp: buf[m++] = meam_inst->tsq_ave[j][1]; -./pair_meam.cpp: buf[m++] = meam_inst->tsq_ave[j][2]; -./pair_meam.cpp: buf[m++] = meam_inst->arho2mb[j]; -./pair_meam.cpp: buf[m++] = meam_inst->arho1m[j][0]; -./pair_meam.cpp: buf[m++] = meam_inst->arho1m[j][1]; -./pair_meam.cpp: buf[m++] = meam_inst->arho1m[j][2]; -./pair_meam.cpp: buf[m++] = meam_inst->arho2m[j][0]; -./pair_meam.cpp: buf[m++] = meam_inst->arho2m[j][1]; -./pair_meam.cpp: buf[m++] = meam_inst->arho2m[j][2]; -./pair_meam.cpp: buf[m++] = meam_inst->arho2m[j][3]; -./pair_meam.cpp: buf[m++] = meam_inst->arho2m[j][4]; -./pair_meam.cpp: buf[m++] = meam_inst->arho2m[j][5]; -./pair_meam.cpp: for (k = 0; k < 10; k++) buf[m++] = meam_inst->arho3m[j][k]; -./pair_meam.cpp: buf[m++] = meam_inst->arho3mb[j][0]; -./pair_meam.cpp: buf[m++] = meam_inst->arho3mb[j][1]; -./pair_meam.cpp: buf[m++] = meam_inst->arho3mb[j][2]; -./pair_meam.cpp: meam_inst->rho0[i] = buf[m++]; -./pair_meam.cpp: meam_inst->rho1[i] = buf[m++]; -./pair_meam.cpp: meam_inst->rho2[i] = buf[m++]; -./pair_meam.cpp: meam_inst->rho3[i] = buf[m++]; -./pair_meam.cpp: meam_inst->frhop[i] = buf[m++]; -./pair_meam.cpp: meam_inst->gamma[i] = buf[m++]; -./pair_meam.cpp: meam_inst->dgamma1[i] = buf[m++]; -./pair_meam.cpp: meam_inst->dgamma2[i] = buf[m++]; -./pair_meam.cpp: meam_inst->dgamma3[i] = buf[m++]; -./pair_meam.cpp: meam_inst->arho2b[i] = buf[m++]; -./pair_meam.cpp: meam_inst->arho1[i][0] = buf[m++]; -./pair_meam.cpp: meam_inst->arho1[i][1] = buf[m++]; -./pair_meam.cpp: meam_inst->arho1[i][2] = buf[m++]; -./pair_meam.cpp: meam_inst->arho2[i][0] = buf[m++]; -./pair_meam.cpp: meam_inst->arho2[i][1] = buf[m++]; -./pair_meam.cpp: meam_inst->arho2[i][2] = buf[m++]; -./pair_meam.cpp: meam_inst->arho2[i][3] = buf[m++]; -./pair_meam.cpp: meam_inst->arho2[i][4] = buf[m++]; -./pair_meam.cpp: meam_inst->arho2[i][5] = buf[m++]; -./pair_meam.cpp: for (k = 0; k < 10; k++) meam_inst->arho3[i][k] = buf[m++]; -./pair_meam.cpp: meam_inst->arho3b[i][0] = buf[m++]; -./pair_meam.cpp: meam_inst->arho3b[i][1] = buf[m++]; -./pair_meam.cpp: meam_inst->arho3b[i][2] = buf[m++]; -./pair_meam.cpp: meam_inst->t_ave[i][0] = buf[m++]; -./pair_meam.cpp: meam_inst->t_ave[i][1] = buf[m++]; -./pair_meam.cpp: meam_inst->t_ave[i][2] = buf[m++]; -./pair_meam.cpp: meam_inst->tsq_ave[i][0] = buf[m++]; -./pair_meam.cpp: meam_inst->tsq_ave[i][1] = buf[m++]; -./pair_meam.cpp: meam_inst->tsq_ave[i][2] = buf[m++]; -./pair_meam.cpp: meam_inst->arho2mb[i] = buf[m++]; -./pair_meam.cpp: meam_inst->arho1m[i][0] = buf[m++]; -./pair_meam.cpp: meam_inst->arho1m[i][1] = buf[m++]; -./pair_meam.cpp: meam_inst->arho1m[i][2] = buf[m++]; -./pair_meam.cpp: meam_inst->arho2m[i][0] = buf[m++]; -./pair_meam.cpp: meam_inst->arho2m[i][1] = buf[m++]; -./pair_meam.cpp: meam_inst->arho2m[i][2] = buf[m++]; -./pair_meam.cpp: meam_inst->arho2m[i][3] = buf[m++]; -./pair_meam.cpp: meam_inst->arho2m[i][4] = buf[m++]; -./pair_meam.cpp: meam_inst->arho2m[i][5] = buf[m++]; -./pair_meam.cpp: for (k = 0; k < 10; k++) meam_inst->arho3m[i][k] = buf[m++]; -./pair_meam.cpp: meam_inst->arho3mb[i][0] = buf[m++]; -./pair_meam.cpp: meam_inst->arho3mb[i][1] = buf[m++]; -./pair_meam.cpp: meam_inst->arho3mb[i][2] = buf[m++]; -./pair_meam.cpp: buf[m++] = meam_inst->rho0[i]; -./pair_meam.cpp: buf[m++] = meam_inst->arho2b[i]; -./pair_meam.cpp: buf[m++] = meam_inst->arho1[i][0]; -./pair_meam.cpp: buf[m++] = meam_inst->arho1[i][1]; -./pair_meam.cpp: buf[m++] = meam_inst->arho1[i][2]; -./pair_meam.cpp: buf[m++] = meam_inst->arho2[i][0]; -./pair_meam.cpp: buf[m++] = meam_inst->arho2[i][1]; -./pair_meam.cpp: buf[m++] = meam_inst->arho2[i][2]; -./pair_meam.cpp: buf[m++] = meam_inst->arho2[i][3]; -./pair_meam.cpp: buf[m++] = meam_inst->arho2[i][4]; -./pair_meam.cpp: buf[m++] = meam_inst->arho2[i][5]; -./pair_meam.cpp: for (k = 0; k < 10; k++) buf[m++] = meam_inst->arho3[i][k]; -./pair_meam.cpp: buf[m++] = meam_inst->arho3b[i][0]; -./pair_meam.cpp: buf[m++] = meam_inst->arho3b[i][1]; -./pair_meam.cpp: buf[m++] = meam_inst->arho3b[i][2]; -./pair_meam.cpp: buf[m++] = meam_inst->t_ave[i][0]; -./pair_meam.cpp: buf[m++] = meam_inst->t_ave[i][1]; -./pair_meam.cpp: buf[m++] = meam_inst->t_ave[i][2]; -./pair_meam.cpp: buf[m++] = meam_inst->tsq_ave[i][0]; -./pair_meam.cpp: buf[m++] = meam_inst->tsq_ave[i][1]; -./pair_meam.cpp: buf[m++] = meam_inst->tsq_ave[i][2]; -./pair_meam.cpp: buf[m++] = meam_inst->arho2mb[i]; -./pair_meam.cpp: buf[m++] = meam_inst->arho1m[i][0]; -./pair_meam.cpp: buf[m++] = meam_inst->arho1m[i][1]; -./pair_meam.cpp: buf[m++] = meam_inst->arho1m[i][2]; -./pair_meam.cpp: buf[m++] = meam_inst->arho2m[i][0]; -./pair_meam.cpp: buf[m++] = meam_inst->arho2m[i][1]; -./pair_meam.cpp: buf[m++] = meam_inst->arho2m[i][2]; -./pair_meam.cpp: buf[m++] = meam_inst->arho2m[i][3]; -./pair_meam.cpp: buf[m++] = meam_inst->arho2m[i][4]; -./pair_meam.cpp: buf[m++] = meam_inst->arho2m[i][5]; -./pair_meam.cpp: for (k = 0; k < 10; k++) buf[m++] = meam_inst->arho3m[i][k]; -./pair_meam.cpp: buf[m++] = meam_inst->arho3mb[i][0]; -./pair_meam.cpp: buf[m++] = meam_inst->arho3mb[i][1]; -./pair_meam.cpp: buf[m++] = meam_inst->arho3mb[i][2]; -./pair_meam.cpp: meam_inst->rho0[j] += buf[m++]; -./pair_meam.cpp: meam_inst->arho2b[j] += buf[m++]; -./pair_meam.cpp: meam_inst->arho1[j][0] += buf[m++]; -./pair_meam.cpp: meam_inst->arho1[j][1] += buf[m++]; -./pair_meam.cpp: meam_inst->arho1[j][2] += buf[m++]; -./pair_meam.cpp: meam_inst->arho2[j][0] += buf[m++]; -./pair_meam.cpp: meam_inst->arho2[j][1] += buf[m++]; -./pair_meam.cpp: meam_inst->arho2[j][2] += buf[m++]; -./pair_meam.cpp: meam_inst->arho2[j][3] += buf[m++]; -./pair_meam.cpp: meam_inst->arho2[j][4] += buf[m++]; -./pair_meam.cpp: meam_inst->arho2[j][5] += buf[m++]; -./pair_meam.cpp: for (k = 0; k < 10; k++) meam_inst->arho3[j][k] += buf[m++]; -./pair_meam.cpp: meam_inst->arho3b[j][0] += buf[m++]; -./pair_meam.cpp: meam_inst->arho3b[j][1] += buf[m++]; -./pair_meam.cpp: meam_inst->arho3b[j][2] += buf[m++]; -./pair_meam.cpp: meam_inst->t_ave[j][0] += buf[m++]; -./pair_meam.cpp: meam_inst->t_ave[j][1] += buf[m++]; -./pair_meam.cpp: meam_inst->t_ave[j][2] += buf[m++]; -./pair_meam.cpp: meam_inst->tsq_ave[j][0] += buf[m++]; -./pair_meam.cpp: meam_inst->tsq_ave[j][1] += buf[m++]; -./pair_meam.cpp: meam_inst->tsq_ave[j][2] += buf[m++]; -./pair_meam.cpp: meam_inst->arho2mb[j] += buf[m++]; -./pair_meam.cpp: meam_inst->arho1m[j][0] += buf[m++]; -./pair_meam.cpp: meam_inst->arho1m[j][1] += buf[m++]; -./pair_meam.cpp: meam_inst->arho1m[j][2] += buf[m++]; -./pair_meam.cpp: meam_inst->arho2m[j][0] += buf[m++]; -./pair_meam.cpp: meam_inst->arho2m[j][1] += buf[m++]; -./pair_meam.cpp: meam_inst->arho2m[j][2] += buf[m++]; -./pair_meam.cpp: meam_inst->arho2m[j][3] += buf[m++]; -./pair_meam.cpp: meam_inst->arho2m[j][4] += buf[m++]; -./pair_meam.cpp: meam_inst->arho2m[j][5] += buf[m++]; -./pair_meam.cpp: for (k = 0; k < 10; k++) meam_inst->arho3m[j][k] += buf[m++]; -./pair_meam.cpp: meam_inst->arho3mb[j][0] += buf[m++]; -./pair_meam.cpp: meam_inst->arho3mb[j][1] += buf[m++]; -./pair_meam.cpp: meam_inst->arho3mb[j][2] += buf[m++]; -./pair_meam.cpp: double bytes = 11 * meam_inst->nmax * sizeof(double); -./pair_meam.cpp: bytes += (double)(3 + 6 + 10 + 3 + 3 + 3) * meam_inst->nmax * sizeof(double); -./pair_meam.cpp: bytes += (double)3 * meam_inst->maxneigh * sizeof(double); diff --git a/src/MEAM/meam_setup_done.cpp b/src/MEAM/meam_setup_done.cpp index a0961f68e2..493cb4d859 100644 --- a/src/MEAM/meam_setup_done.cpp +++ b/src/MEAM/meam_setup_done.cpp @@ -87,15 +87,12 @@ void MEAM::meam_setup_done(double* cutmax) } // Compute background densities for reference structure - printf("--- msd 1\n"); compute_reference_density(); // Compute pair potentials and setup arrays for interpolation this->nr = 1000; this->dr = 1.1 * this->rc_meam / this->nr; - printf("--- msd 2\n"); compute_pair_meam(); - printf("--- computed pair meam\n"); } // ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc @@ -216,16 +213,13 @@ void MEAM::compute_pair_meam() memory->create(this->phirar5, (this->neltypes * (this->neltypes + 1)) / 2, this->nr, "pair:phirar5"); memory->create(this->phirar6, (this->neltypes * (this->neltypes + 1)) / 2, this->nr, "pair:phirar6"); - printf("--- looping over pairs\n"); // loop over pairs of element types nv2 = 0; for (a = 0; a < this->neltypes; a++) { for (b = a; b < this->neltypes; b++) { - printf("--- a b %d %d\n", a, b); // loop over r values and compute for (j = 0; j < this->nr; j++) { r = j * this->dr; - printf("j %d\n", j); this->phir[nv2][j] = phi_meam(r, a, b); // if using second-nearest neighbor, solve recursive problem @@ -348,7 +342,6 @@ double MEAM::phi_meam(double r, int a, int b) double rho1m2, rho2m2, rho3m2; double phi_m = 0.0; - printf("--- inside phi_meam\n"); // Equation numbers below refer to: // I. Huang et.al., Modelling simul. Mater. Sci. Eng. 3:615 @@ -368,7 +361,6 @@ double MEAM::phi_meam(double r, int a, int b) nullptr, nullptr, nullptr, nullptr, nullptr, nullptr); } - printf("--- got densref\n"); // if densities are too small, numerical problems may result; just return zero if (rho01 <= 1e-14 && rho02 <= 1e-14) return 0.0; @@ -758,7 +750,6 @@ void MEAM::get_densref(double r, int a, int b, double* rho01, double* rho11, dou *rho12 = 0.0; *rho22 = 0.0; *rho32 = 0.0; - printf("--- about to segfault!\n"); if (this->msmeamflag){ *rho1m1 = 0.0; *rho2m1 = 0.0; @@ -768,7 +759,6 @@ void MEAM::get_densref(double r, int a, int b, double* rho01, double* rho11, dou *rho3m2 = 0.0; } - printf("--- keeping tracking density components\n"); // keep track of density components separately; combine in the calling subroutine switch (lat) { case FCC: diff --git a/src/MEAM/meam_setup_global.cpp b/src/MEAM/meam_setup_global.cpp index 4b876ae94d..1d7ba9ac68 100644 --- a/src/MEAM/meam_setup_global.cpp +++ b/src/MEAM/meam_setup_global.cpp @@ -55,7 +55,6 @@ MEAM::meam_setup_global(int nelt, lattice_t* lat, int* ielement, double* /*atwt* this->beta2_meam[i] = b2[i]; this->beta3_meam[i] = b3[i]; if (this->msmeamflag){ - //printf("^^^^^ Filling betam\n"); this->beta1m_meam[i] = b1m[i]; this->beta2m_meam[i] = b2m[i]; this->beta3m_meam[i] = b3m[i]; @@ -68,7 +67,6 @@ MEAM::meam_setup_global(int nelt, lattice_t* lat, int* ielement, double* /*atwt* this->t2_meam[i] = t2[i]; this->t3_meam[i] = t3[i]; if (this->msmeamflag){ - //printf("^^^^^ Filling tm\n"); this->t1m_meam[i] = t1m[i]; this->t2m_meam[i] = t2m[i]; this->t3m_meam[i] = t3m[i]; diff --git a/src/MEAM/pair_meam.cpp b/src/MEAM/pair_meam.cpp index 24a81868d0..f7ea36311f 100644 --- a/src/MEAM/pair_meam.cpp +++ b/src/MEAM/pair_meam.cpp @@ -98,7 +98,6 @@ void PairMEAM::compute(int eflag, int vflag) int i,ii,n,inum_half,errorflag; int *ilist_half,*numneigh_half,**firstneigh_half; int *numneigh_full,**firstneigh_full; - ev_init(eflag,vflag); // neighbor list info @@ -277,12 +276,9 @@ void PairMEAM::coeff(int narg, char **arg) // read MEAM library and parameter files // pass all parameters to MEAM package // tell MEAM package that setup is done - printf("--- Here 1\n"); - read_files(lib_file,par_file); - printf("--- Here 1.5\n"); - meam_inst->meam_setup_done(&cutmax); - printf("--- Here 2\n"); + read_files(lib_file,par_file); + meam_inst->meam_setup_done(&cutmax); // read args that map atom types to MEAM elements // map[i] = which element the Ith atom type is, -1 if not mapped @@ -365,7 +361,6 @@ void PairMEAM::read_files(const std::string &globalfile, const std::string &userfile) { read_global_meam_file(globalfile); - printf("--- global meam is read\n"); read_user_meam_file(userfile); } diff --git a/src/tokenizer.cpp b/src/tokenizer.cpp index d45fdea692..89c5b99dfb 100644 --- a/src/tokenizer.cpp +++ b/src/tokenizer.cpp @@ -255,7 +255,6 @@ std::string ValueTokenizer::next_string() int ValueTokenizer::next_int() { std::string current = tokens.next(); - printf("Tokenizer::next_int() current = %s\n", current.c_str()); if (!utils::is_integer(current)) { throw InvalidIntegerException(current); } return atoi(current.c_str()); } @@ -286,7 +285,6 @@ tagint ValueTokenizer::next_tagint() double ValueTokenizer::next_double() { std::string current = tokens.next(); - printf("Tokenizer::next_double() current = %s\n", current.c_str()); if (!utils::is_double(current)) { throw InvalidFloatException(current); } return atof(current.c_str()); }