mirror of https://github.com/lammps/lammps.git
Fix logic issue
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ba2999dfbb
commit
97824a6d46
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@ -289,6 +289,8 @@ void NeighList::print_attributes()
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printf(" %d = skip flag\n",rq->skip);
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printf(" %d = skip flag\n",rq->skip);
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printf(" %d = off2on\n",rq->off2on);
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printf(" %d = off2on\n",rq->off2on);
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printf(" %d = copy flag\n",rq->copy);
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printf(" %d = copy flag\n",rq->copy);
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printf(" %d = trim flag\n",rq->trim);
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printf(" %d = kk2cpu flag\n",kk2cpu);
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printf(" %d = half/full\n",rq->halffull);
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printf(" %d = half/full\n",rq->halffull);
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printf("\n");
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printf("\n");
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}
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}
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@ -1354,6 +1354,7 @@ void Neighbor::morph_halffull()
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for (i = 0; i < nrequest; i++) {
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for (i = 0; i < nrequest; i++) {
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irq = requests[i];
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irq = requests[i];
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int trim_flag = irq->trim;
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// only processing half lists
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// only processing half lists
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@ -1387,7 +1388,7 @@ void Neighbor::morph_halffull()
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else jcut = cutneighmax;
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else jcut = cutneighmax;
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if (icut > jcut) continue;
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if (icut > jcut) continue;
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else if (icut != jcut) irq->trim = 1;
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else if (icut != jcut) trim_flag = 1;
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// these flags must be same,
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// these flags must be same,
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// else 2 lists do not store same pairs
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// else 2 lists do not store same pairs
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@ -1419,7 +1420,8 @@ void Neighbor::morph_halffull()
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if (jj < nrequest) {
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if (jj < nrequest) {
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irq->halffull = 1;
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irq->halffull = 1;
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irq->halffulllist = j;
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irq->halffulllist = j;
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} else irq->trim = 0;
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irq->trim = trim_flag;
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}
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}
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}
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}
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}
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@ -1436,6 +1438,7 @@ void Neighbor::morph_copy_trim()
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for (i = 0; i < nrequest; i++) {
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for (i = 0; i < nrequest; i++) {
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irq = requests[i];
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irq = requests[i];
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int trim_flag = irq->trim;
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// this list is already a copy list due to another morph method
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// this list is already a copy list due to another morph method
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@ -1463,7 +1466,7 @@ void Neighbor::morph_copy_trim()
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else jcut = cutneighmax;
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else jcut = cutneighmax;
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if (icut > jcut) continue;
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if (icut > jcut) continue;
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else if (icut != jcut) irq->trim = 1;
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else if (icut != jcut) trim_flag = 1;
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// other list (jrq) to copy from must be perpetual
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// other list (jrq) to copy from must be perpetual
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// list that becomes a copy list (irq) can be perpetual or occasional
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// list that becomes a copy list (irq) can be perpetual or occasional
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@ -1529,7 +1532,8 @@ void Neighbor::morph_copy_trim()
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irq->copy = 1;
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irq->copy = 1;
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if (jrq->copy) irq->copylist = jrq->copylist;
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if (jrq->copy) irq->copylist = jrq->copylist;
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else irq->copylist = j;
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else irq->copylist = j;
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} else irq->trim = 0;
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irq->trim = trim_flag;
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}
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}
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}
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}
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}
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@ -1749,7 +1753,10 @@ void Neighbor::print_pairwise_info()
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else
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else
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out += fmt::format(", copy from ({})",rq->copylist+1);
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out += fmt::format(", copy from ({})",rq->copylist+1);
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} else if (rq->halffull)
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} else if (rq->halffull)
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out += fmt::format(", half/full from ({})",rq->halffulllist+1);
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if (rq->trim)
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out += fmt::format(", half/full trim from ({})",rq->halffulllist+1);
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else
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out += fmt::format(", half/full from ({})",rq->halffulllist+1);
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else if (rq->skip)
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else if (rq->skip)
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out += fmt::format(", skip from ({})",rq->skiplist+1);
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out += fmt::format(", skip from ({})",rq->skiplist+1);
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out += "\n";
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out += "\n";
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