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Searched refs:enegchk (Results 1 – 5 of 5) sorted by relevance

/dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/
H A Dfix_qeq_comb_omp.cpp114 double enegchk = 0.0; in post_force() local
141 enegchk = enegmax = 0.0; in post_force()
148 enegchk += fabs(q2[i]); in post_force()
153 MPI_Allreduce(&enegchk,&enegchkall,1,MPI_DOUBLE,MPI_SUM,world); in post_force()
154 enegchk = enegchkall/ngroup; in post_force()
158 if (enegchk <= precision && enegmax <= 100.0*precision) break; in post_force()
163 iloop,enegtot,enegmax,enegchk); in post_force()
177 iloop,enegchk); in post_force()
/dports/science/lammps/lammps-stable_29Sep2021/src/MANYBODY/
H A Dfix_qeq_comb.cpp199 double enegchk = 0.0; in post_force() local
237 enegchk = enegmax = 0.0; in post_force()
244 enegchk += fabs(q2[i]); in post_force()
249 MPI_Allreduce(&enegchk,&enegchkall,1,MPI_DOUBLE,MPI_SUM,world); in post_force()
250 enegchk = enegchkall/ngroup; in post_force()
254 if (enegchk <= precision && enegmax <= 100.0*precision) break; in post_force()
259 iloop,enegtot,enegmax,enegchk); in post_force()
273 iloop,enegchk); in post_force()
/dports/science/lammps/lammps-stable_29Sep2021/src/QEQ/
H A Dfix_qeq_dynamic.cpp104 double enegchk = 0.0; in pre_force() local
138 enegchk = enegmax = 0.0; in pre_force()
145 enegchk += fabs(q2[i]); in pre_force()
150 MPI_Allreduce(&enegchk,&enegchkall,1,MPI_DOUBLE,MPI_SUM,world); in pre_force()
151 enegchk = enegchkall/ngroup; in pre_force()
155 if ((enegchk <= tolerance) && (enegmax <= 100.0*tolerance)) break; in pre_force()
167 update->ntimestep,enegchk); in pre_force()
H A Dfix_qeq_fire.cpp116 double enegtot,enegchk; in pre_force() local
211 enegchk = 0.0; in pre_force()
216 enegchk += fabs(qf[i]); in pre_force()
218 MPI_Allreduce(&enegchk,&enegchkall,1,MPI_DOUBLE,MPI_SUM,world); in pre_force()
219 enegchk = enegchkall / ngroup; in pre_force()
221 if (enegchk < tolerance) break; in pre_force()
227 update->ntimestep,enegchk); in pre_force()
/dports/science/lammps/lammps-stable_29Sep2021/src/SMTBQ/
H A Dpair_smtbq.cpp2474 std::vector<double> enegchk(nteam+1),enegtot(nteam+1),enegmax(nteam+1); in Charge() local
2481 enegchk[i] = enegtot[i] = enegmax[i] = 0.0; in Charge()
2606 enegchk[i] = enegmax[i] = 0.0; in Charge()
2619 enegchk[gp] += fabs(q2[i]); in Charge()
2624 MPI_Allreduce(enegchk.data(),enegchkall.data(),nteam+1,MPI_DOUBLE,MPI_SUM,world); in Charge()
2630 enegchk[gp] = enegchkall[gp]/static_cast<double>(nQEqall[gp]); in Charge()
2641 if (enegchk[gp] <= precision && enegmax[gp] <= 100.0*precision) end[gp] = 1; in Charge()
2729 printf (" convergence : %f - %f\n",enegchk[gp],enegmax[gp]); in Charge()