Clean up
This commit is contained in:
rohskopf
@ -7,9 +7,9 @@ ITEM: BOX BOUNDS pp pp pp
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-4.0000000000000000e+00 4.0000000000000000e+00
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-4.0000000000000000e+00 4.0000000000000000e+00
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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]
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1 0 0 0 -131.977 -88.3322 0 22.9236 -2.14786e+08 -1.62719e+08 -0 -2.05378e+07 -0 -0
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2 2.2 0 0 120.857 -0.482171 0 14.7745 -2.12113e+08 -0 -0 403352 -0 -0
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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
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1 0 0 0 -131.925 -88.3005 0 22.9153 -2.147e+08 -1.62661e+08 -0 -2.05301e+07 -0 -0
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2 2.2 0 0 120.809 -0.482171 0 14.7692 -2.12028e+08 -0 -0 403352 -0 -0
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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
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ITEM: TIMESTEP
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1
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ITEM: NUMBER OF ATOMS
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@ -19,6 +19,6 @@ ITEM: BOX BOUNDS pp pp pp
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-4.0000000000000000e+00 4.0000000000000000e+00
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-4.0000000000000000e+00 4.0000000000000000e+00
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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]
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1 0 0 0 -131.977 -88.3322 0 22.9236 -2.14786e+08 -1.62719e+08 -0 -2.05378e+07 -0 -0
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2 2.2 0 0 120.857 -0.482171 0 14.7745 -2.12113e+08 -0 -0 403352 -0 -0
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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
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1 0 0 0 -131.925 -88.3005 0 22.9153 -2.147e+08 -1.62661e+08 -0 -2.05301e+07 -0 -0
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2 2.2 0 0 120.809 -0.482171 0 14.7692 -2.12028e+08 -0 -0 403352 -0 -0
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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
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@ -83,24 +83,24 @@ Neighbor list info ...
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pair build: halffull/newton
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stencil: none
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bin: none
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Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes
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Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes
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Step Temp TotEng Press Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume c_eatoms
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0 0 15.438614 491542.52 839006.02 635621.55 0 80225.587 0 0 8 8 8 512 15.438614
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1 0 15.438614 491542.52 839006.02 635621.55 0 80225.587 0 0 8 8 8 512 15.438614
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Loop time of 6.7095e-05 on 1 procs for 1 steps with 3 atoms
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0 0 15.433079 491354.7 838670.96 635393.15 0 80195.797 0 0 8 8 8 512 15.433079
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1 0 15.433079 491354.7 838670.96 635393.15 0 80195.797 0 0 8 8 8 512 15.433079
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Loop time of 8.6099e-05 on 1 procs for 1 steps with 3 atoms
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Performance: 1287.726 ns/day, 0.019 hours/ns, 14904.240 timesteps/s
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77.5% CPU use with 1 MPI tasks x no OpenMP threads
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Performance: 1003.496 ns/day, 0.024 hours/ns, 11614.537 timesteps/s
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65.0% CPU use with 1 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 2.7954e-05 | 2.7954e-05 | 2.7954e-05 | 0.0 | 41.66
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Pair | 2.6205e-05 | 2.6205e-05 | 2.6205e-05 | 0.0 | 30.44
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 3.164e-06 | 3.164e-06 | 3.164e-06 | 0.0 | 4.72
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Output | 3.1658e-05 | 3.1658e-05 | 3.1658e-05 | 0.0 | 47.18
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Modify | 1.712e-06 | 1.712e-06 | 1.712e-06 | 0.0 | 2.55
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Other | | 2.607e-06 | | | 3.89
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Comm | 4.272e-06 | 4.272e-06 | 4.272e-06 | 0.0 | 4.96
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Output | 5.2102e-05 | 5.2102e-05 | 5.2102e-05 | 0.0 | 60.51
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Modify | 3.79e-07 | 3.79e-07 | 3.79e-07 | 0.0 | 0.44
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Other | | 3.141e-06 | | | 3.65
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Nlocal: 3 ave 3 max 3 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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@ -80,8 +80,6 @@ Tokenizer::next_double() current = 0.0
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Tokenizer::next_double() current = 2.0
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Tokenizer::next_double() current = 0.70
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Tokenizer::next_int() current = 0
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^^^^^ Filling tm
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^^^^^ Filling tm
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Tokenizer::next_double() current = 1
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Tokenizer::next_double() current = 1
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Tokenizer::next_double() current = 0
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@ -214,64 +212,24 @@ Setting up Verlet run ...
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Unit style : metal
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Current step : 0
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Time step : 0.001
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--- compute derivatives of energy wrt ...
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phip sij -116.571511 1.000000
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drhodr -1.327736 -0.011564
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fp 4.976162 -13.618158
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dUdrij -123.021058
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--- compute derivatives of energy wrt ...
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phip sij -86.757953 1.000000
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drhodr -0.821855 -0.007170
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fp 4.976162 -14.961215
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dUdrij -90.740359
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--- compute derivatives of energy wrt ...
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phip sij 0.129370 1.000000
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drhodr -0.000000 -0.002189
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fp -13.618158 4.976162
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dUdrij 0.118475
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--- compute derivatives of energy wrt ...
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phip sij 0.140206 1.000000
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drhodr -0.000000 -0.002956
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fp -14.961215 4.976162
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dUdrij 0.125499
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Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes
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Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes
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Step Temp TotEng Press Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume c_eatoms
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0 0 15.438614 491542.52 839006.02 635621.55 0 80225.587 0 0 8 8 8 512 15.438614
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--- compute derivatives of energy wrt ...
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phip sij -116.571511 1.000000
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drhodr -1.327736 -0.011564
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fp 4.976162 -13.618158
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dUdrij -123.021058
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--- compute derivatives of energy wrt ...
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phip sij -86.757953 1.000000
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drhodr -0.821855 -0.007170
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fp 4.976162 -14.961215
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dUdrij -90.740359
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--- compute derivatives of energy wrt ...
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phip sij 0.129370 1.000000
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drhodr -0.000000 -0.002189
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fp -13.618158 4.976162
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dUdrij 0.118475
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--- compute derivatives of energy wrt ...
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phip sij 0.140206 1.000000
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drhodr -0.000000 -0.002956
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fp -14.961215 4.976162
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dUdrij 0.125499
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1 0 15.438614 491542.52 839006.02 635621.55 0 80225.587 0 0 8 8 8 512 15.438614
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Loop time of 6.7095e-05 on 1 procs for 1 steps with 3 atoms
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0 0 15.433079 491354.7 838670.96 635393.15 0 80195.797 0 0 8 8 8 512 15.433079
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1 0 15.433079 491354.7 838670.96 635393.15 0 80195.797 0 0 8 8 8 512 15.433079
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Loop time of 8.3795e-05 on 1 procs for 1 steps with 3 atoms
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Performance: 1287.726 ns/day, 0.019 hours/ns, 14904.240 timesteps/s
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77.5% CPU use with 1 MPI tasks x no OpenMP threads
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Performance: 1031.088 ns/day, 0.023 hours/ns, 11933.886 timesteps/s
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57.3% CPU use with 1 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 2.7954e-05 | 2.7954e-05 | 2.7954e-05 | 0.0 | 41.66
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Pair | 2.1835e-05 | 2.1835e-05 | 2.1835e-05 | 0.0 | 26.06
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 3.164e-06 | 3.164e-06 | 3.164e-06 | 0.0 | 4.72
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Output | 3.1658e-05 | 3.1658e-05 | 3.1658e-05 | 0.0 | 47.18
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Modify | 1.712e-06 | 1.712e-06 | 1.712e-06 | 0.0 | 2.55
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Other | | 2.607e-06 | | | 3.89
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Comm | 3.128e-06 | 3.128e-06 | 3.128e-06 | 0.0 | 3.73
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Output | 5.4931e-05 | 5.4931e-05 | 5.4931e-05 | 0.0 | 65.55
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Modify | 1.601e-06 | 1.601e-06 | 1.601e-06 | 0.0 | 1.91
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Other | | 2.3e-06 | | | 2.74
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Nlocal: 3 ave 3 max 3 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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175
src/MEAM/arho2
175
src/MEAM/arho2
@ -1,175 +0,0 @@
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./pair_meam.cpp: meam_inst->meam_dens_setup(atom->nmax, nall, n);
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./pair_meam.cpp: printf("before meam_dens_init %f %f\n", meam_inst->arho2m[0][0], meam_inst->arho3m[0][0]);
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./pair_meam.cpp: meam_inst->meam_dens_init(i,ntype,type,map,x,
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./pair_meam.cpp: printf("after meam_dens_init %f %f\n", meam_inst->arho2m[0][0], meam_inst->arho3m[0][0]);
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./pair_meam.cpp: printf("before revcomm %f %f\n", meam_inst->arho2m[0][0], meam_inst->arho3m[0][0]);
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./pair_meam.cpp: printf("after revcomm %f %f\n", meam_inst->arho2m[0][0], meam_inst->arho3m[0][0]);
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./pair_meam.cpp: meam_inst->meam_dens_final(nlocal,eflag_either,eflag_global,eflag_atom,
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./pair_meam.cpp: printf("before forcomm %f %f\n", meam_inst->arho2m[0][0], meam_inst->arho3m[0][0]);
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./pair_meam.cpp: printf("after forcomm %f %f\n", meam_inst->arho2m[0][0], meam_inst->arho3m[0][0]);
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./pair_meam.cpp: meam_inst->meam_force(i,eflag_global,eflag_atom,vflag_global,
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./pair_meam.cpp: meam_inst->msmeamflag = 0;
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./pair_meam.cpp: meam_inst->msmeamflag = 1;
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./pair_meam.cpp: meam_inst->meam_setup_done(&cutmax);
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./pair_meam.cpp: meam_inst->meam_setup_global(nlibelements, lat.data(), ielement.data(), atwt.data(),
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./pair_meam.cpp: meam_inst->meam_setup_global(nlibelements, lat.data(), ielement.data(), atwt.data(),
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./pair_meam.cpp: meam_inst->meam_setup_param(which,value,nindex,index,&errorflag);
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./pair_meam.cpp: buf[m++] = meam_inst->rho0[j];
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./pair_meam.cpp: buf[m++] = meam_inst->rho1[j];
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./pair_meam.cpp: buf[m++] = meam_inst->rho2[j];
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./pair_meam.cpp: buf[m++] = meam_inst->rho3[j];
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./pair_meam.cpp: buf[m++] = meam_inst->frhop[j];
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./pair_meam.cpp: buf[m++] = meam_inst->gamma[j];
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./pair_meam.cpp: buf[m++] = meam_inst->dgamma1[j];
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./pair_meam.cpp: buf[m++] = meam_inst->dgamma2[j];
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./pair_meam.cpp: buf[m++] = meam_inst->dgamma3[j];
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./pair_meam.cpp: buf[m++] = meam_inst->arho2b[j];
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./pair_meam.cpp: buf[m++] = meam_inst->arho1[j][0];
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./pair_meam.cpp: buf[m++] = meam_inst->arho1[j][1];
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./pair_meam.cpp: buf[m++] = meam_inst->arho1[j][2];
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./pair_meam.cpp: buf[m++] = meam_inst->arho2[j][0];
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./pair_meam.cpp: buf[m++] = meam_inst->arho2[j][1];
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./pair_meam.cpp: buf[m++] = meam_inst->arho2[j][2];
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./pair_meam.cpp: buf[m++] = meam_inst->arho2[j][3];
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./pair_meam.cpp: buf[m++] = meam_inst->arho2[j][4];
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./pair_meam.cpp: buf[m++] = meam_inst->arho2[j][5];
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./pair_meam.cpp: for (k = 0; k < 10; k++) buf[m++] = meam_inst->arho3[j][k];
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./pair_meam.cpp: buf[m++] = meam_inst->arho3b[j][0];
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./pair_meam.cpp: buf[m++] = meam_inst->arho3b[j][1];
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./pair_meam.cpp: buf[m++] = meam_inst->arho3b[j][2];
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./pair_meam.cpp: buf[m++] = meam_inst->t_ave[j][0];
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./pair_meam.cpp: buf[m++] = meam_inst->t_ave[j][1];
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./pair_meam.cpp: buf[m++] = meam_inst->t_ave[j][2];
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./pair_meam.cpp: buf[m++] = meam_inst->tsq_ave[j][0];
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./pair_meam.cpp: buf[m++] = meam_inst->tsq_ave[j][1];
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./pair_meam.cpp: buf[m++] = meam_inst->tsq_ave[j][2];
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./pair_meam.cpp: buf[m++] = meam_inst->arho2mb[j];
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./pair_meam.cpp: buf[m++] = meam_inst->arho1m[j][0];
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./pair_meam.cpp: buf[m++] = meam_inst->arho1m[j][1];
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./pair_meam.cpp: buf[m++] = meam_inst->arho1m[j][2];
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./pair_meam.cpp: buf[m++] = meam_inst->arho2m[j][0];
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./pair_meam.cpp: buf[m++] = meam_inst->arho2m[j][1];
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./pair_meam.cpp: buf[m++] = meam_inst->arho2m[j][2];
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./pair_meam.cpp: buf[m++] = meam_inst->arho2m[j][3];
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./pair_meam.cpp: buf[m++] = meam_inst->arho2m[j][4];
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./pair_meam.cpp: buf[m++] = meam_inst->arho2m[j][5];
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./pair_meam.cpp: for (k = 0; k < 10; k++) buf[m++] = meam_inst->arho3m[j][k];
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./pair_meam.cpp: buf[m++] = meam_inst->arho3mb[j][0];
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./pair_meam.cpp: buf[m++] = meam_inst->arho3mb[j][1];
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./pair_meam.cpp: buf[m++] = meam_inst->arho3mb[j][2];
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./pair_meam.cpp: meam_inst->rho0[i] = buf[m++];
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./pair_meam.cpp: meam_inst->rho1[i] = buf[m++];
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./pair_meam.cpp: meam_inst->rho2[i] = buf[m++];
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./pair_meam.cpp: meam_inst->rho3[i] = buf[m++];
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./pair_meam.cpp: meam_inst->frhop[i] = buf[m++];
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./pair_meam.cpp: meam_inst->gamma[i] = buf[m++];
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./pair_meam.cpp: meam_inst->dgamma1[i] = buf[m++];
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./pair_meam.cpp: meam_inst->dgamma2[i] = buf[m++];
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./pair_meam.cpp: meam_inst->dgamma3[i] = buf[m++];
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./pair_meam.cpp: meam_inst->arho2b[i] = buf[m++];
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./pair_meam.cpp: meam_inst->arho1[i][0] = buf[m++];
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./pair_meam.cpp: meam_inst->arho1[i][1] = buf[m++];
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./pair_meam.cpp: meam_inst->arho1[i][2] = buf[m++];
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./pair_meam.cpp: meam_inst->arho2[i][0] = buf[m++];
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./pair_meam.cpp: meam_inst->arho2[i][1] = buf[m++];
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./pair_meam.cpp: meam_inst->arho2[i][2] = buf[m++];
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./pair_meam.cpp: meam_inst->arho2[i][3] = buf[m++];
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./pair_meam.cpp: meam_inst->arho2[i][4] = buf[m++];
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./pair_meam.cpp: meam_inst->arho2[i][5] = buf[m++];
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./pair_meam.cpp: for (k = 0; k < 10; k++) meam_inst->arho3[i][k] = buf[m++];
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./pair_meam.cpp: meam_inst->arho3b[i][0] = buf[m++];
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./pair_meam.cpp: meam_inst->arho3b[i][1] = buf[m++];
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./pair_meam.cpp: meam_inst->arho3b[i][2] = buf[m++];
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./pair_meam.cpp: meam_inst->t_ave[i][0] = buf[m++];
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./pair_meam.cpp: meam_inst->t_ave[i][1] = buf[m++];
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./pair_meam.cpp: meam_inst->t_ave[i][2] = buf[m++];
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./pair_meam.cpp: meam_inst->tsq_ave[i][0] = buf[m++];
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./pair_meam.cpp: meam_inst->tsq_ave[i][1] = buf[m++];
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./pair_meam.cpp: meam_inst->tsq_ave[i][2] = buf[m++];
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./pair_meam.cpp: meam_inst->arho2mb[i] = buf[m++];
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./pair_meam.cpp: meam_inst->arho1m[i][0] = buf[m++];
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./pair_meam.cpp: meam_inst->arho1m[i][1] = buf[m++];
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./pair_meam.cpp: meam_inst->arho1m[i][2] = buf[m++];
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./pair_meam.cpp: meam_inst->arho2m[i][0] = buf[m++];
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./pair_meam.cpp: meam_inst->arho2m[i][1] = buf[m++];
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./pair_meam.cpp: meam_inst->arho2m[i][2] = buf[m++];
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./pair_meam.cpp: meam_inst->arho2m[i][3] = buf[m++];
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./pair_meam.cpp: meam_inst->arho2m[i][4] = buf[m++];
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./pair_meam.cpp: meam_inst->arho2m[i][5] = buf[m++];
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./pair_meam.cpp: for (k = 0; k < 10; k++) meam_inst->arho3m[i][k] = buf[m++];
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./pair_meam.cpp: meam_inst->arho3mb[i][0] = buf[m++];
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./pair_meam.cpp: meam_inst->arho3mb[i][1] = buf[m++];
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./pair_meam.cpp: meam_inst->arho3mb[i][2] = buf[m++];
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./pair_meam.cpp: buf[m++] = meam_inst->rho0[i];
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./pair_meam.cpp: buf[m++] = meam_inst->arho2b[i];
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./pair_meam.cpp: buf[m++] = meam_inst->arho1[i][0];
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./pair_meam.cpp: buf[m++] = meam_inst->arho1[i][1];
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./pair_meam.cpp: buf[m++] = meam_inst->arho1[i][2];
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./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);
|
||||
@ -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:
|
||||
|
||||
@ -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];
|
||||
|
||||
@ -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);
|
||||
}
|
||||
|
||||
|
||||
@ -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());
|
||||
}
|
||||
|
||||
Reference in New Issue
Block a user