| /dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
| H A D | dihedral.cpp | 73 vatom = NULL; in Dihedral()
85 memory->destroy(vatom); in ~Dihedral()
129 memory->destroy(vatom); in ev_setup()
146 vatom[i][0] = 0.0; in ev_setup()
147 vatom[i][1] = 0.0; in ev_setup()
148 vatom[i][2] = 0.0; in ev_setup()
149 vatom[i][3] = 0.0; in ev_setup()
150 vatom[i][4] = 0.0; in ev_setup()
151 vatom[i][5] = 0.0; in ev_setup()
246 vatom[i1][0] += 0.25*v[0]; in ev_tally()
[all …]
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| H A D | improper.cpp | 70 vatom = NULL; in Improper()
82 memory->destroy(vatom); in ~Improper()
125 memory->destroy(vatom); in ev_setup()
142 vatom[i][0] = 0.0; in ev_setup()
143 vatom[i][1] = 0.0; in ev_setup()
144 vatom[i][2] = 0.0; in ev_setup()
145 vatom[i][3] = 0.0; in ev_setup()
146 vatom[i][4] = 0.0; in ev_setup()
147 vatom[i][5] = 0.0; in ev_setup()
242 vatom[i1][0] += 0.25*v[0]; in ev_tally()
[all …]
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| H A D | pair.cpp | 1275 vatom[i][0] += v[0]; vatom[i][1] += v[1]; vatom[i][2] += v[2]; in v_tally()
1276 vatom[i][3] += v[3]; vatom[i][4] += v[4]; vatom[i][5] += v[5]; in v_tally()
1296 vatom[i][0] += v[0]; vatom[i][1] += v[1]; vatom[i][2] += v[2]; in v_tally2()
1297 vatom[i][3] += v[3]; vatom[i][4] += v[4]; vatom[i][5] += v[5]; in v_tally2()
1298 vatom[j][0] += v[0]; vatom[j][1] += v[1]; vatom[j][2] += v[2]; in v_tally2()
1299 vatom[j][3] += v[3]; vatom[j][4] += v[4]; vatom[j][5] += v[5]; in v_tally2()
1319 vatom[i][0] += v[0]; vatom[i][1] += v[1]; vatom[i][2] += v[2]; in v_tally3()
1320 vatom[i][3] += v[3]; vatom[i][4] += v[4]; vatom[i][5] += v[5]; in v_tally3()
1321 vatom[j][0] += v[0]; vatom[j][1] += v[1]; vatom[j][2] += v[2]; in v_tally3()
1322 vatom[j][3] += v[3]; vatom[j][4] += v[4]; vatom[j][5] += v[5]; in v_tally3()
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| H A D | angle.cpp | 72 vatom = NULL; in Angle()
84 memory->destroy(vatom); in ~Angle()
129 memory->destroy(vatom); in ev_setup()
146 vatom[i][0] = 0.0; in ev_setup()
147 vatom[i][1] = 0.0; in ev_setup()
148 vatom[i][2] = 0.0; in ev_setup()
149 vatom[i][3] = 0.0; in ev_setup()
150 vatom[i][4] = 0.0; in ev_setup()
151 vatom[i][5] = 0.0; in ev_setup()
232 vatom[i][0] += THIRD*v[0]; in ev_tally()
[all …]
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| H A D | bond.cpp | 73 vatom = NULL; in Bond()
87 memory->destroy(vatom); in ~Bond()
143 memory->destroy(vatom); in ev_setup()
160 vatom[i][0] = 0.0; in ev_setup()
161 vatom[i][1] = 0.0; in ev_setup()
162 vatom[i][2] = 0.0; in ev_setup()
163 vatom[i][3] = 0.0; in ev_setup()
164 vatom[i][4] = 0.0; in ev_setup()
165 vatom[i][5] = 0.0; in ev_setup()
234 vatom[i][0] += 0.5*v[0]; in ev_tally()
[all …]
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| H A D | fix.cpp | 131 vatom = NULL; in Fix()
145 memory->destroy(vatom); in ~Fix()
191 memory->destroy(vatom); in v_setup()
201 vatom[i][0] = 0.0; in v_setup()
202 vatom[i][1] = 0.0; in v_setup()
203 vatom[i][2] = 0.0; in v_setup()
204 vatom[i][3] = 0.0; in v_setup()
205 vatom[i][4] = 0.0; in v_setup()
206 vatom[i][5] = 0.0; in v_setup()
238 vatom[m][0] += fraction*v[0]; in v_tally()
[all …]
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| H A D | compute_stress_atom.cpp | 173 double **vatom = force->pair->vatom; in compute_peratom() local
176 stress[i][j] += vatom[i][j]; in compute_peratom()
180 double **vatom = force->bond->vatom; in compute_peratom() local
183 stress[i][j] += vatom[i][j]; in compute_peratom()
187 double **vatom = force->angle->vatom; in compute_peratom() local
190 stress[i][j] += vatom[i][j]; in compute_peratom()
194 double **vatom = force->dihedral->vatom; in compute_peratom() local
201 double **vatom = force->improper->vatom; in compute_peratom() local
208 double **vatom = force->kspace->vatom; in compute_peratom() local
222 double **vatom = modify->fix[ifix]->vatom; in compute_peratom() local
[all …]
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| /dports/science/lammps/lammps-stable_29Sep2021/src/ |
| H A D | pair.cpp | 1513 vatom[i][0] += v[0]; vatom[i][1] += v[1]; vatom[i][2] += v[2]; in v_tally2_newton()
1514 vatom[i][3] += v[3]; vatom[i][4] += v[4]; vatom[i][5] += v[5]; in v_tally2_newton()
1551 vatom[i][0] += v[0]; vatom[i][1] += v[1]; vatom[i][2] += v[2]; in v_tally2()
1552 vatom[i][3] += v[3]; vatom[i][4] += v[4]; vatom[i][5] += v[5]; in v_tally2()
1553 vatom[j][0] += v[0]; vatom[j][1] += v[1]; vatom[j][2] += v[2]; in v_tally2()
1554 vatom[j][3] += v[3]; vatom[j][4] += v[4]; vatom[j][5] += v[5]; in v_tally2()
1590 vatom[i][0] += v[0]; vatom[i][1] += v[1]; vatom[i][2] += v[2]; in v_tally3()
1591 vatom[i][3] += v[3]; vatom[i][4] += v[4]; vatom[i][5] += v[5]; in v_tally3()
1592 vatom[j][0] += v[0]; vatom[j][1] += v[1]; vatom[j][2] += v[2]; in v_tally3()
1593 vatom[j][3] += v[3]; vatom[j][4] += v[4]; vatom[j][5] += v[5]; in v_tally3()
[all …]
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| H A D | fix.cpp | 124 memory->destroy(vatom); in ~Fix()
236 vatom[i][0] = 0.0; in ev_setup()
237 vatom[i][1] = 0.0; in ev_setup()
238 vatom[i][2] = 0.0; in ev_setup()
239 vatom[i][3] = 0.0; in ev_setup()
240 vatom[i][4] = 0.0; in ev_setup()
241 vatom[i][5] = 0.0; in ev_setup()
275 vatom[i][0] = 0.0; in v_setup()
276 vatom[i][1] = 0.0; in v_setup()
277 vatom[i][2] = 0.0; in v_setup()
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| H A D | improper.cpp | 40 vatom = nullptr; in Improper()
59 memory->destroy(vatom); in ~Improper()
125 memory->destroy(vatom); in ev_setup()
150 vatom[i][0] = 0.0; in ev_setup()
151 vatom[i][1] = 0.0; in ev_setup()
152 vatom[i][2] = 0.0; in ev_setup()
153 vatom[i][3] = 0.0; in ev_setup()
154 vatom[i][4] = 0.0; in ev_setup()
155 vatom[i][5] = 0.0; in ev_setup()
266 vatom[i1][0] += 0.25*v[0]; in ev_tally()
[all …]
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| H A D | dihedral.cpp | 42 vatom = nullptr; in Dihedral()
61 memory->destroy(vatom); in ~Dihedral()
126 memory->destroy(vatom); in ev_setup()
151 vatom[i][0] = 0.0; in ev_setup()
152 vatom[i][1] = 0.0; in ev_setup()
153 vatom[i][2] = 0.0; in ev_setup()
154 vatom[i][3] = 0.0; in ev_setup()
155 vatom[i][4] = 0.0; in ev_setup()
156 vatom[i][5] = 0.0; in ev_setup()
267 vatom[i1][0] += 0.25*v[0]; in ev_tally()
[all …]
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| H A D | angle.cpp | 41 vatom = nullptr; in Angle()
60 memory->destroy(vatom); in ~Angle()
126 memory->destroy(vatom); in ev_setup()
151 vatom[i][0] = 0.0; in ev_setup()
152 vatom[i][1] = 0.0; in ev_setup()
153 vatom[i][2] = 0.0; in ev_setup()
154 vatom[i][3] = 0.0; in ev_setup()
155 vatom[i][4] = 0.0; in ev_setup()
156 vatom[i][5] = 0.0; in ev_setup()
253 vatom[i][0] += THIRD*v[0]; in ev_tally()
[all …]
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| H A D | bond.cpp | 47 vatom = nullptr; in Bond()
64 memory->destroy(vatom); in ~Bond()
120 memory->destroy(vatom); in ev_setup()
138 vatom[i][0] = 0.0; in ev_setup()
139 vatom[i][1] = 0.0; in ev_setup()
140 vatom[i][2] = 0.0; in ev_setup()
141 vatom[i][3] = 0.0; in ev_setup()
142 vatom[i][4] = 0.0; in ev_setup()
143 vatom[i][5] = 0.0; in ev_setup()
212 vatom[i][0] += 0.5*v[0]; in ev_tally()
[all …]
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| H A D | compute_stress_atom.cpp | 173 double **vatom = force->pair->vatom; in compute_peratom() local
176 stress[i][j] += vatom[i][j]; in compute_peratom()
180 double **vatom = force->bond->vatom; in compute_peratom() local
183 stress[i][j] += vatom[i][j]; in compute_peratom()
187 double **vatom = force->angle->vatom; in compute_peratom() local
190 stress[i][j] += vatom[i][j]; in compute_peratom()
194 double **vatom = force->dihedral->vatom; in compute_peratom() local
201 double **vatom = force->improper->vatom; in compute_peratom() local
208 double **vatom = force->kspace->vatom; in compute_peratom() local
225 double **vatom = fix[ifix]->vatom; in compute_peratom() local
[all …]
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| H A D | compute_centroid_stress_atom.cpp | 211 double **vatom = force->pair->vatom; in compute_peratom() local
214 stress[i][j] += vatom[i][j]; in compute_peratom()
216 stress[i][j] += vatom[i][j-3]; in compute_peratom()
227 double **vatom = force->bond->vatom; in compute_peratom() local
230 stress[i][j] += vatom[i][j]; in compute_peratom()
232 stress[i][j] += vatom[i][j-3]; in compute_peratom()
258 double **vatom = force->kspace->vatom; in compute_peratom() local
261 stress[i][j] += vatom[i][j]; in compute_peratom()
263 stress[i][j] += vatom[i][j-3]; in compute_peratom()
279 double **vatom = fix[ifix]->vatom; in compute_peratom() local
[all …]
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| /dports/science/lammps/lammps-stable_29Sep2021/unittest/c-library/ |
| H A D | test_library_external.cpp | 46 double **vatom = new double *[nlocal]; in callback() local
47 vatom[0] = new double[nlocal * 6]; in callback()
49 vatom[0][0] = vatom[0][1] = vatom[0][2] = vatom[0][3] = vatom[0][4] = vatom[0][5] = 0.0; in callback()
53 vatom[i] = vatom[0] + 6 * i; in callback()
54 vatom[i][0] = vatom[i][1] = vatom[i][2] = 0.1; in callback()
55 vatom[i][3] = vatom[i][4] = vatom[i][5] = -0.2; in callback()
58 lammps_fix_external_set_virial_peratom(handle, "ext", vatom); in callback()
60 delete[] vatom[0]; in callback()
61 delete[] vatom; in callback()
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| /dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/meam/ |
| H A D | meam_force.F | 518 vatom(1,i) = vatom(1,i) + v(1)
519 vatom(2,i) = vatom(2,i) + v(2)
520 vatom(3,i) = vatom(3,i) + v(3)
521 vatom(4,i) = vatom(4,i) + v(4)
522 vatom(5,i) = vatom(5,i) + v(5)
523 vatom(6,i) = vatom(6,i) + v(6)
524 vatom(1,j) = vatom(1,j) + v(1)
525 vatom(2,j) = vatom(2,j) + v(2)
526 vatom(3,j) = vatom(3,j) + v(3)
527 vatom(4,j) = vatom(4,j) + v(4)
[all …]
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| /dports/science/lammps/lammps-stable_29Sep2021/src/KSPACE/ |
| H A D | pppm_disp_tip4p.cpp | 459 vatom[i][0] += v0*qfactor; in fieldforce_c_peratom()
460 vatom[i][1] += v1*qfactor; in fieldforce_c_peratom()
461 vatom[i][2] += v2*qfactor; in fieldforce_c_peratom()
462 vatom[i][3] += v3*qfactor; in fieldforce_c_peratom()
463 vatom[i][4] += v4*qfactor; in fieldforce_c_peratom()
464 vatom[i][5] += v5*qfactor; in fieldforce_c_peratom()
466 vatom[i][0] += v0*(1-alpha)*qfactor; in fieldforce_c_peratom()
467 vatom[i][1] += v1*(1-alpha)*qfactor; in fieldforce_c_peratom()
468 vatom[i][2] += v2*(1-alpha)*qfactor; in fieldforce_c_peratom()
469 vatom[i][3] += v3*(1-alpha)*qfactor; in fieldforce_c_peratom()
[all …]
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| H A D | pppm_tip4p.cpp | 450 vatom[i][0] += v0*q[i]; in fieldforce_peratom()
451 vatom[i][1] += v1*q[i]; in fieldforce_peratom()
452 vatom[i][2] += v2*q[i]; in fieldforce_peratom()
453 vatom[i][3] += v3*q[i]; in fieldforce_peratom()
454 vatom[i][4] += v4*q[i]; in fieldforce_peratom()
455 vatom[i][5] += v5*q[i]; in fieldforce_peratom()
457 vatom[i][0] += v0*(1-alpha)*q[i]; in fieldforce_peratom()
458 vatom[i][1] += v1*(1-alpha)*q[i]; in fieldforce_peratom()
459 vatom[i][2] += v2*(1-alpha)*q[i]; in fieldforce_peratom()
460 vatom[i][3] += v3*(1-alpha)*q[i]; in fieldforce_peratom()
[all …]
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| /dports/science/lammps/lammps-stable_29Sep2021/src/ML-IAP/ |
| H A D | pair_mliap.cpp | 289 vatom[i][0] += 0.5*v[0]; in v_tally()
290 vatom[i][1] += 0.5*v[1]; in v_tally()
291 vatom[i][2] += 0.5*v[2]; in v_tally()
292 vatom[i][3] += 0.5*v[3]; in v_tally()
293 vatom[i][4] += 0.5*v[4]; in v_tally()
294 vatom[i][5] += 0.5*v[5]; in v_tally()
296 vatom[j][0] += 0.5*v[0]; in v_tally()
297 vatom[j][1] += 0.5*v[1]; in v_tally()
298 vatom[j][2] += 0.5*v[2]; in v_tally()
299 vatom[j][3] += 0.5*v[3]; in v_tally()
[all …]
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| /dports/science/lammps/lammps-stable_29Sep2021/src/INTEL/ |
| H A D | fix_intel.h | 124 const int offload, const int eatom = 0, const int vatom = 0,
242 const int eatom, const int vatom, const int offload);
295 const int offload, const int eatom, const int vatom, in add_result_array() argument
301 _off_results_vatom = vatom; in add_result_array()
312 _results_vatom = vatom; in add_result_array()
327 const int offload, const int eatom, const int vatom, in add_result_array() argument
333 _off_results_vatom = vatom; in add_result_array()
344 _results_vatom = vatom; in add_result_array()
359 const int offload, const int eatom, const int vatom, in add_result_array() argument
365 _off_results_vatom = vatom; in add_result_array()
[all …]
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| /dports/science/lammps/lammps-stable_29Sep2021/src/CG-DNA/ |
| H A D | bond_oxdna_fene.cpp | 123 vatom[i][0] += 0.5 * v[0]; in ev_tally_xyz()
124 vatom[i][1] += 0.5 * v[1]; in ev_tally_xyz()
125 vatom[i][2] += 0.5 * v[2]; in ev_tally_xyz()
126 vatom[i][3] += 0.5 * v[3]; in ev_tally_xyz()
127 vatom[i][4] += 0.5 * v[4]; in ev_tally_xyz()
128 vatom[i][5] += 0.5 * v[5]; in ev_tally_xyz()
131 vatom[j][0] += 0.5 * v[0]; in ev_tally_xyz()
132 vatom[j][1] += 0.5 * v[1]; in ev_tally_xyz()
133 vatom[j][2] += 0.5 * v[2]; in ev_tally_xyz()
134 vatom[j][3] += 0.5 * v[3]; in ev_tally_xyz()
[all …]
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| /dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/gpu/ |
| H A D | lal_eam_ext.cpp | 113 const bool eatom, const bool vatom, int &host_start, in eam_gpu_compute_n() argument
118 vatom, host_start, ilist, jnum, cpu_time, success, in eam_gpu_compute_n()
125 const bool vflag, const bool eatom, const bool vatom, in eam_gpu_compute() argument
129 firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success, in eam_gpu_compute()
134 const bool eatom, const bool vatom) { in eam_gpu_compute_force() argument
135 EAMMF.compute2(ilist, eflag, vflag, eatom, vatom); in eam_gpu_compute_force()
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| /dports/science/lammps/lammps-stable_29Sep2021/lib/gpu/ |
| H A D | lal_eam_alloy_ext.cpp | 113 const bool eatom, const bool vatom, int &host_start, in eam_alloy_gpu_compute_n() argument
118 vatom, host_start, ilist, jnum, cpu_time, success, in eam_alloy_gpu_compute_n()
125 const bool vflag, const bool eatom, const bool vatom, in eam_alloy_gpu_compute() argument
129 firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success, in eam_alloy_gpu_compute()
134 const bool eatom, const bool vatom) { in eam_alloy_gpu_compute_force() argument
135 EAMALMF.compute2(ilist, eflag, vflag, eatom, vatom); in eam_alloy_gpu_compute_force()
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| H A D | lal_eam_ext.cpp | 113 const bool eatom, const bool vatom, int &host_start, in eam_gpu_compute_n() argument
118 vatom, host_start, ilist, jnum, cpu_time, success, in eam_gpu_compute_n()
125 const bool vflag, const bool eatom, const bool vatom, in eam_gpu_compute() argument
129 firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success, in eam_gpu_compute()
134 const bool eatom, const bool vatom) { in eam_gpu_compute_force() argument
135 EAMMF.compute2(ilist, eflag, vflag, eatom, vatom); in eam_gpu_compute_force()
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