| /dports/science/lammps/lammps-stable_29Sep2021/examples/COUPLE/lammps_mc/ |
| H A D | mc.cpp | 52 int nattempt = mc->nattempt; in main() local
55 printf("MC attempts = %d\n",nattempt); in main()
57 printf("Acceptance ratio = %g\n",1.0*naccept/nattempt); in main()
143 naccept = nattempt = 0; in run()
190 nattempt++; in run()
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| H A D | mc.h | 15 int nattempt; // # of attempted MC events variable
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/mdrun/ |
| H A D | replicaexchange.cpp | 131 int nattempt[2]; member
457 re->nattempt[0] = 0; in init_replica_exchange()
458 re->nattempt[1] = 0; in init_replica_exchange()
640 ntot = nattempt[0] + nattempt[1]; in print_transition_matrix()
1083 re->nattempt[m]++; in test_for_replica_exchange()
1346 fprintf(fplog, "Repl %d attempts, %d odd, %d even\n", re->nattempt[0] + re->nattempt[1], in print_replica_exchange_statistics()
1347 re->nattempt[1], re->nattempt[0]); in print_replica_exchange_statistics()
1352 if (re->nattempt[i % 2] == 0) in print_replica_exchange_statistics()
1358 re->prob[i] = re->prob_sum[i] / re->nattempt[i % 2]; in print_replica_exchange_statistics()
1371 if (re->nattempt[i % 2] == 0) in print_replica_exchange_statistics()
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| /dports/science/plumed/plumed2-2.7.2/patches/gromacs-2021.diff/src/gromacs/mdrun/ |
| H A D | replicaexchange.cpp | 142 int nattempt[2]; member
477 re->nattempt[0] = 0; in init_replica_exchange()
478 re->nattempt[1] = 0; in init_replica_exchange()
664 ntot = nattempt[0] + nattempt[1]; in print_transition_matrix()
1165 re->nattempt[m]++; in test_for_replica_exchange()
1441 fprintf(fplog, "Repl %d attempts, %d odd, %d even\n", re->nattempt[0] + re->nattempt[1], in print_replica_exchange_statistics()
1442 re->nattempt[1], re->nattempt[0]); in print_replica_exchange_statistics()
1447 if (re->nattempt[i % 2] == 0) in print_replica_exchange_statistics()
1453 re->prob[i] = re->prob_sum[i] / re->nattempt[i % 2]; in print_replica_exchange_statistics()
1466 if (re->nattempt[i % 2] == 0) in print_replica_exchange_statistics()
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| H A D | replicaexchange.cpp.preplumed | 131 int nattempt[2];
457 re->nattempt[0] = 0;
458 re->nattempt[1] = 0;
640 ntot = nattempt[0] + nattempt[1];
1083 re->nattempt[m]++;
1346 fprintf(fplog, "Repl %d attempts, %d odd, %d even\n", re->nattempt[0] + re->nattempt[1],
1347 re->nattempt[1], re->nattempt[0]);
1352 if (re->nattempt[i % 2] == 0)
1358 re->prob[i] = re->prob_sum[i] / re->nattempt[i % 2];
1371 if (re->nattempt[i % 2] == 0)
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| /dports/science/plumed/plumed2-2.7.2/patches/gromacs-2019.6.diff/src/gromacs/mdrun/ |
| H A D | replicaexchange.cpp | 136 int nattempt[2]; member
456 re->nattempt[0] = 0; in init_replica_exchange()
457 re->nattempt[1] = 0; in init_replica_exchange()
647 ntot = nattempt[0] + nattempt[1]; in print_transition_matrix()
1041 re->nattempt[0]++; /* keep track of total permutation trials here */ in test_for_replica_exchange()
1149 re->nattempt[m]++; in test_for_replica_exchange()
1436 re->nattempt[0]+re->nattempt[1], re->nattempt[1], re->nattempt[0]); in print_replica_exchange_statistics()
1441 if (re->nattempt[i%2] == 0) in print_replica_exchange_statistics()
1447 re->prob[i] = re->prob_sum[i]/re->nattempt[i%2]; in print_replica_exchange_statistics()
1460 if (re->nattempt[i%2] == 0) in print_replica_exchange_statistics()
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| H A D | replicaexchange.cpp.preplumed | 125 int nattempt[2];
436 re->nattempt[0] = 0;
437 re->nattempt[1] = 0;
623 ntot = nattempt[0] + nattempt[1];
1007 re->nattempt[0]++; /* keep track of total permutation trials here */
1067 re->nattempt[m]++;
1341 re->nattempt[0]+re->nattempt[1], re->nattempt[1], re->nattempt[0]);
1346 if (re->nattempt[i%2] == 0)
1352 re->prob[i] = re->prob_sum[i]/re->nattempt[i%2];
1365 if (re->nattempt[i%2] == 0)
[all …]
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| /dports/science/plumed/plumed2-2.7.2/patches/gromacs-2020.6.diff/src/gromacs/mdrun/ |
| H A D | replicaexchange.cpp | 142 int nattempt[2]; member
477 re->nattempt[0] = 0; in init_replica_exchange()
478 re->nattempt[1] = 0; in init_replica_exchange()
665 ntot = nattempt[0] + nattempt[1]; in print_transition_matrix()
1167 re->nattempt[m]++; in test_for_replica_exchange()
1443 fprintf(fplog, "Repl %d attempts, %d odd, %d even\n", re->nattempt[0] + re->nattempt[1], in print_replica_exchange_statistics()
1444 re->nattempt[1], re->nattempt[0]); in print_replica_exchange_statistics()
1449 if (re->nattempt[i % 2] == 0) in print_replica_exchange_statistics()
1455 re->prob[i] = re->prob_sum[i] / re->nattempt[i % 2]; in print_replica_exchange_statistics()
1468 if (re->nattempt[i % 2] == 0) in print_replica_exchange_statistics()
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| H A D | replicaexchange.cpp.preplumed | 131 int nattempt[2];
457 re->nattempt[0] = 0;
458 re->nattempt[1] = 0;
641 ntot = nattempt[0] + nattempt[1];
1085 re->nattempt[m]++;
1348 fprintf(fplog, "Repl %d attempts, %d odd, %d even\n", re->nattempt[0] + re->nattempt[1],
1349 re->nattempt[1], re->nattempt[0]);
1354 if (re->nattempt[i % 2] == 0)
1360 re->prob[i] = re->prob_sum[i] / re->nattempt[i % 2];
1373 if (re->nattempt[i % 2] == 0)
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| /dports/science/sparta/sparta-20Oct2021/src/ |
| H A D | collide.cpp | 460 int nattempt,reactflag; in collisions_one() local
505 if (!nattempt) continue; in collisions_one()
506 nattempt_one += nattempt; in collisions_one()
600 int nattempt,reactflag; in collisions_group() local
678 if (nattempt) { in collisions_group()
682 nattempt_one += nattempt; in collisions_group()
871 int nattempt,reactflag; in collisions_one_ambipolar() local
941 if (!nattempt) continue; in collisions_one_ambipolar()
942 nattempt_one += nattempt; in collisions_one_ambipolar()
1272 if (nattempt) { in collisions_group_ambipolar()
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| H A D | collide_vss.cpp | 141 double nattempt; in attempt_collision() local
144 nattempt = 0.5 * np * (np-1) * in attempt_collision()
146 remain[icell][0][0] = nattempt - static_cast<int> (nattempt); in attempt_collision()
148 nattempt = 0.5 * np * (np-1) * in attempt_collision()
152 return nattempt; in attempt_collision()
163 double nattempt; in attempt_collision() local
172 nattempt = npairs * vremax[icell][igroup][jgroup] * dt * fnum / volume; in attempt_collision()
175 nattempt += remain[icell][igroup][jgroup]; in attempt_collision()
176 remain[icell][igroup][jgroup] = nattempt - static_cast<int> (nattempt); in attempt_collision()
177 } else nattempt += random->uniform(); in attempt_collision()
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| /dports/science/sparta/sparta-20Oct2021/src/KOKKOS/ |
| H A D | collide_vss_kokkos.cpp | 618 const int nattempt = static_cast<int> (attempt); in operator ()() local
619 if (!nattempt){ in operator ()()
624 Kokkos::atomic_fetch_add(&d_nattempt_one(),nattempt); in operator ()()
626 d_nattempt_one() += nattempt; in operator ()()
628 reduce.nattempt_one += nattempt; in operator ()()
634 for (int m = 0; m < nattempt; m++) { in operator ()()
758 double nattempt; in attempt_collision_kokkos() local
761 nattempt = 0.5 * np * (np-1) * in attempt_collision_kokkos()
763 d_remain(icell,0,0) = nattempt - static_cast<int> (nattempt); in attempt_collision_kokkos()
766 nattempt = 0.5 * np * (np-1) * in attempt_collision_kokkos()
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| /dports/science/sparta/sparta-20Oct2021/python/examples/ |
| H A D | in.trivial | 37 stats_style step cpu np nattempt ncoll c_temp
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| H A D | in.demo | 37 stats_style step cpu np nattempt ncoll c_temp
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| /dports/science/sparta/sparta-20Oct2021/bench/ |
| H A D | in.free | 35 stats_style step cpu np nattempt ncoll c_temp
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| H A D | in.collide | 37 stats_style step cpu np nattempt ncoll c_temp
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| /dports/science/sparta/sparta-20Oct2021/examples/free/ |
| H A D | in.free | 32 stats_style step cpu np nattempt ncoll c_temp
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| /dports/science/sparta/sparta-20Oct2021/examples/flowfile/ |
| H A D | in.flowfile | 36 stats_style step cpu np nattempt ncoll nscoll nscheck f_1 f_1[1] f_1[2]
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| /dports/science/sparta/sparta-20Oct2021/examples/circle/ |
| H A D | in.circle.distributed | 41 stats_style step cpu np nattempt ncoll nscoll nscheck
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| H A D | in.circle | 41 stats_style step cpu np nattempt ncoll nscoll nscheck
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| /dports/science/sparta/sparta-20Oct2021/examples/surf_collide/ |
| H A D | in.circle.cll | 41 stats_style step cpu np nattempt ncoll nscoll nscheck
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| H A D | in.circle.diffuse | 41 stats_style step cpu np nattempt ncoll nscoll nscheck
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| H A D | in.circle.specular | 41 stats_style step cpu np nattempt ncoll nscoll nscheck
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| H A D | in.circle.impulsive | 44 stats_style step cpu np nattempt ncoll nscoll nscheck
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| /dports/science/sparta/sparta-20Oct2021/examples/step/ |
| H A D | in.step | 41 stats_style step cpu np nattempt ncoll nscoll nscheck
|