Searched refs:enegchk (Results 1 – 5 of 5) sorted by relevance
/dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/ |
H A D | fix_qeq_comb_omp.cpp | 114 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()
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/dports/science/lammps/lammps-stable_29Sep2021/src/MANYBODY/ |
H A D | fix_qeq_comb.cpp | 199 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()
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/dports/science/lammps/lammps-stable_29Sep2021/src/QEQ/ |
H A D | fix_qeq_dynamic.cpp | 104 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()
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H A D | fix_qeq_fire.cpp | 116 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()
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/dports/science/lammps/lammps-stable_29Sep2021/src/SMTBQ/ |
H A D | pair_smtbq.cpp | 2474 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()
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