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replace individual *verbose* / *terse* keywords with *verbosity* setting

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This commit is contained in:
Axel Kohlmeyer
2023-01-14 07:06:26 -05:00
parent 102934565e
commit e1a8a70a6c
19 changed files with 162 additions and 141 deletions
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11
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LAMMPS (22 Dec 2022)
Running on 4 partitions of processors
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4
0 229.26196 21515.76 2.9774577 4.4127369 233.11559 0.023301843 0.0224626 1.4763579 0 -3.048332 0.33333333 -3.0250302 0.66666667 -3.0291888 1 -3.0474928
100 0.11027532 0.0072949206 3.0967938 0.024201563 0.38551033 0.0017583261 0.0021866943 1.7710358 0 -3.0483469 0.31192818 -3.0465886 0.61093022 -3.0466143 1 -3.0487752
130 0.09954083 0.0056973977 3.0927626 0.015664388 0.37491833 0.0017573704 0.0021913201 1.7713726 0 -3.048342 0.31428487 -3.0465846 0.61762817 -3.0466296 1 -3.048776
Climbing replica = 2
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4
130 0.37838747 0.12267051 3.0927626 0.015664388 0.37491833 0.0017573704 0.0021913201 1.7713726 0 -3.048342 0.31428487 -3.0465846 0.61762817 -3.0466296 1 -3.048776
230 0.14827532 0.015635771 3.1230352 0.0083310795 0.14070676 0.0018353858 0.0022776729 1.769345 0 -3.0483349 0.39530832 -3.0464995 0.64330942 -3.046694 1 -3.0487772
279 0.099842536 0.0074295981 3.1400424 0.0068603912 0.095180758 0.0018424455 0.0022860594 1.7685036 0 -3.0483338 0.41228692 -3.0464914 0.65522525 -3.0467282 1 -3.0487775

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LAMMPS (22 Dec 2022)
Running on 8 partitions of processors
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4 RD5 PE5 RD6 PE6 RD7 PE7 RD8 PE8
0 353.31221 52709.758 2.9774577 4.4127369 354.16808 0.035499368 0.034660125 1.4763579 0 -3.048332 0.14285714 -3.0450092 0.28571429 -3.0318848 0.42857143 -3.0128327 0.57142857 -3.0157894 0.71428571 -3.0354827 0.85714286 -3.0458819 1 -3.0474928
100 0.18371802 0.016897952 3.0181603 0.026618267 0.11111596 0.0018567895 0.0022827846 1.8009397 0 -3.0483491 0.13062498 -3.0471842 0.26462893 -3.0466755 0.40763124 -3.0464923 0.53986455 -3.0465208 0.68351825 -3.0468184 0.81489539 -3.0476023 1 -3.0487751
182 0.099603091 0.0039050116 3.0068142 0.010832038 0.074630455 0.001848721 0.0022882994 1.8108868 0 -3.0483371 0.13698322 -3.0471393 0.27599082 -3.0466464 0.41841798 -3.0464884 0.55670019 -3.046546 0.69926219 -3.0469046 0.83686246 -3.0478727 1 -3.0487767
Climbing replica = 4
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4 RD5 PE5 RD6 PE6 RD7 PE7 RD8 PE8
182 0.093479786 0.0046539741 3.0068142 0.010832038 0.074630455 0.001848721 0.0022882994 1.8108868 0 -3.0483371 0.13698322 -3.0471393 0.27599082 -3.0466464 0.41841798 -3.0464884 0.55670019 -3.046546 0.69926219 -3.0469046 0.83686246 -3.0478727 1 -3.0487767
183 0.093479786 0.0046539741 3.0068142 0.010832038 0.074630455 0.001848721 0.0022882994 1.8108868 0 -3.0483371 0.13698322 -3.0471393 0.27599082 -3.0466464 0.41841798 -3.0464884 0.55670019 -3.046546 0.69926219 -3.0469046 0.83686246 -3.0478727 1 -3.0487767

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LAMMPS (22 Dec 2022)
Running on 4 partitions of processors
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4
0 4327.2753 7542371.4 0.082169072 4.9967651 4514.5424 0.42933428 0.42323635 1.8941131 0 -3.0535948 0.33333333 -2.6242605 0.66666667 -2.7623811 1 -3.0474969
87 0.095951502 0.0027794936 0.005588927 0.065110105 0.12467831 0.0071014928 0.0022798007 2.3003372 0 -3.0535967 0.32435271 -3.0473127 0.62805027 -3.0464952 1 -3.048775
Climbing replica = 3
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4
87 0.14137277 0.012340886 0.005588927 0.065110105 0.12467831 0.0071014928 0.0022798007 2.3003372 0 -3.0535967 0.32435271 -3.0473127 0.62805027 -3.0464952 1 -3.048775
124 0.099583263 0.0073851506 0.0044220372 0.023873795 0.091308308 0.0071061754 0.0022863931 2.308121 0 -3.0535968 0.32223905 -3.0473329 0.61673898 -3.0464906 1 -3.048777

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LAMMPS (22 Dec 2022)
Running on 8 partitions of processors
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4 RD5 PE5 RD6 PE6 RD7 PE7 RD8 PE8
0 12172.47 48315818 0.082169072 4.9967651 12254.987 1.1034547 1.0973568 1.8941131 0 -3.0535948 0.14285714 -3.0398884 0.28571429 -2.8426874 0.42857143 -1.9501401 0.57142857 -2.1439119 0.71428571 -2.9187789 0.85714286 -3.0422538 1 -3.0474969
100 0.14433533 0.0056834028 0.0051714625 0.047051976 0.11774619 0.0071018066 0.002280994 2.3772214 0 -3.0535967 0.12651739 -3.0512933 0.26516133 -3.0480936 0.41814034 -3.0467867 0.55534109 -3.0464949 0.69779433 -3.0465932 0.83399724 -3.0472934 1 -3.0487759
147 0.098667494 0.0031400895 0.0040851637 0.017209593 0.096695061 0.007103925 0.002284434 2.3892288 0 -3.0535968 0.13266908 -3.051146 0.27206276 -3.0479976 0.42113052 -3.046774 0.55968697 -3.0464929 0.7017833 -3.0466074 0.8397451 -3.0473745 1 -3.0487774
Climbing replica = 5
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4 RD5 PE5 RD6 PE6 RD7 PE7 RD8 PE8
147 0.10065405 0.0077673218 0.0040851637 0.017209593 0.096695061 0.007103925 0.002284434 2.3892288 0 -3.0535968 0.13266908 -3.051146 0.27206276 -3.0479976 0.42113052 -3.046774 0.55968697 -3.0464929 0.7017833 -3.0466074 0.8397451 -3.0473745 1 -3.0487774
150 0.099859382 0.0075603521 0.0040615957 0.016809825 0.096007238 0.0071040699 0.0022845963 2.3894645 0 -3.0535969 0.13277764 -3.0511437 0.27216411 -3.0479964 0.42112067 -3.0467741 0.55997348 -3.0464928 0.70181216 -3.0466076 0.83985415 -3.0473761 1 -3.0487774

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LAMMPS (22 Dec 2022)
Running on 4 partitions of processors
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4
0 14.104748 108.56876 0.1227071 4.999238 8.2087606 0.0018276223 0.00064050211 0.98401186 0 -3.0514921 0.33333333 -3.0496673 0.66666667 -3.0496645 1 -3.050305
46 0.049691778 0.001449144 0.0041836599 0.0070455894 0.94610709 0.0014279446 0.0014276971 1.1698782 0 -3.0514942 0.3026746 -3.0502925 0.63457326 -3.0500662 1 -3.0514939
Climbing replica = 3
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4
46 0.94646532 0.8692782 0.0041836599 0.0070455894 0.94610709 0.0014279446 0.0014276971 1.1698782 0 -3.0514942 0.3026746 -3.0502925 0.63457326 -3.0500662 1 -3.0514939
88 0.042941386 0.00046017358 0.0021155242 0.0031463438 0.0095074767 0.0016016953 0.0016016258 1.1725045 0 -3.0514943 0.26292929 -3.0504854 0.50610293 -3.0498926 1 -3.0514943

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LAMMPS (22 Dec 2022)
Running on 8 partitions of processors
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4 RD5 PE5 RD6 PE6 RD7 PE7 RD8 PE8
0 15.805883 137.15721 0.1227071 4.999238 15.828539 0.0021830032 0.00099588309 0.98401186 0 -3.0514921 0.14285714 -3.0509383 0.28571429 -3.049949 0.42857143 -3.0493091 0.57142857 -3.0493602 0.71428571 -3.0498345 0.85714286 -3.0502192 1 -3.050305
73 0.049714315 0.0011853232 0.0036385263 0.0057874304 0.079285231 0.0016005788 0.001600399 1.2115403 0 -3.0514942 0.13043211 -3.0512538 0.25481496 -3.0505642 0.37535798 -3.0500676 0.49844851 -3.0498936 0.63571599 -3.0500698 0.80272589 -3.0508376 1 -3.051494
Climbing replica = 5
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4 RD5 PE5 RD6 PE6 RD7 PE7 RD8 PE8
73 0.079737673 0.0060506501 0.0036385263 0.0057874304 0.079285231 0.0016005788 0.001600399 1.2115403 0 -3.0514942 0.13043211 -3.0512538 0.25481496 -3.0505642 0.37535798 -3.0500676 0.49844851 -3.0498936 0.63571599 -3.0500698 0.80272589 -3.0508376 1 -3.051494
82 0.046923812 0.00207513 0.0033938491 0.0054082765 0.046102157 0.0016015266 0.0016013694 1.2125153 0 -3.0514942 0.13012408 -3.0512565 0.25462869 -3.0505663 0.37576663 -3.0500667 0.50363184 -3.0498927 0.63838032 -3.0500776 0.80516707 -3.0508541 1 -3.0514941

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LAMMPS (22 Dec 2022)
Running on 4 partitions of processors
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4
0 7.5525391 2.671788 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.33333333 -2212.7428 0.66666667 -2212.2247 1 -2211.7959
10 0.24005275 0.0013324036 0.036483049 0.24005275 0.68351722 0.42916118 0.41794425 1.6989349 0 -2213.3365 0.32909183 -2212.9587 0.65386736 -2212.9073 1 -2213.3253
20 0.07940898 0.00026889621 0.024706844 0.07940898 0.71637784 0.41387872 0.41157886 1.7343662 0 -2213.3369 0.32478734 -2212.9621 0.65348766 -2212.923 1 -2213.3346
30 0.094973706 6.994258e-05 0.015145947 0.035267404 0.7535772 0.40072717 0.40024605 1.7504612 0 -2213.3372 0.32705584 -2212.9584 0.65894506 -2212.9365 1 -2213.3367
40 0.027727472 1.9827557e-05 0.011618173 0.022562656 0.76133752 0.39614635 0.39591731 1.7547519 0 -2213.3373 0.32873163 -2212.9562 0.66124255 -2212.9411 1 -2213.337
50 0.019429351 9.0662903e-06 0.0087135562 0.015391975 0.76952681 0.39274846 0.3926388 1.7578616 0 -2213.3373 0.33022595 -2212.9543 0.66307279 -2212.9446 1 -2213.3372
60 0.018992557 2.6317454e-06 0.005342608 0.0086165759 0.777596 0.38936859 0.38933361 1.7610433 0 -2213.3374 0.33187549 -2212.9523 0.66497619 -2212.948 1 -2213.3373
63 0.0097571737 1.6189866e-06 0.0047788465 0.0076143824 0.77864965 0.38888882 0.3888615 1.7615283 0 -2213.3374 0.33212054 -2212.952 0.66525325 -2212.9485 1 -2213.3373
Climbing replica = 3
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4
63 0.77864965 0.096633568 0.0047788465 0.0076143824 0.77864965 0.38888882 0.3888615 1.7615283 0 -2213.3374 0.33212054 -2212.952 0.66525325 -2212.9485 1 -2213.3373
73 0.098863403 0.0011310488 0.0027890076 0.0042744972 0.036283915 0.5102483 0.51023975 1.76072 0 -2213.3374 0.2757098 -2213.0417 0.50430234 -2212.8271 1 -2213.3374
83 0.031748825 0.00015683838 0.0020809514 0.0031533485 0.0099572603 0.51014575 0.51014111 1.7602531 0 -2213.3374 0.26034606 -2213.0674 0.50354802 -2212.8272 1 -2213.3374
93 0.011560904 6.778749e-06 0.0013983005 0.0020949841 0.0052524482 0.51011026 0.51010823 1.7601164 0 -2213.3374 0.2537964 -2213.0786 0.50388122 -2212.8273 1 -2213.3374
96 0.0080547159 4.4226058e-06 0.001318412 0.0019726613 0.0048040798 0.510108 0.5101062 1.7601158 0 -2213.3374 0.25347618 -2213.0792 0.50393582 -2212.8273 1 -2213.3374

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LAMMPS (22 Dec 2022)
Running on 8 partitions of processors
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4 RD5 PE5 RD6 PE6 RD7 PE7 RD8 PE8
0 7.5525391 2.671788 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.14285714 -2213.1848 0.28571429 -2212.8577 0.42857143 -2212.5353 0.57142857 -2212.3131 0.71428571 -2212.192 0.85714286 -2212.0797 1 -2211.7959
10 0.45237221 0.0038899054 0.043713415 0.45237221 0.33984237 0.50434364 0.47974444 1.681593 0 -2213.3362 0.145972 -2213.2393 0.28963267 -2213.0224 0.43234899 -2212.8512 0.57436617 -2212.8319 0.71564291 -2212.9699 0.85294239 -2213.1766 1 -2213.3116
20 0.17466055 0.00038449492 0.027733064 0.16054263 0.29142661 0.49877454 0.49547267 1.7524163 0 -2213.3369 0.14387205 -2213.2456 0.28439667 -2213.0291 0.42233932 -2212.8573 0.5588361 -2212.8381 0.69513708 -2212.9781 0.83702043 -2213.2011 1 -2213.3336
30 0.045422642 0.00010721083 0.01818213 0.045422642 0.28112975 0.49759387 0.49675173 1.7746784 0 -2213.3371 0.14290957 -2213.2488 0.28281709 -2213.0326 0.41989281 -2212.859 0.55582211 -2212.8395 0.69368801 -2212.9853 0.83973606 -2213.2161 1 -2213.3363
40 0.038021578 6.0627173e-05 0.013142053 0.027303941 0.28657705 0.49667648 0.49635337 1.7848045 0 -2213.3372 0.1420496 -2213.2509 0.28169834 -2213.0351 0.41895631 -2212.8598 0.55576002 -2212.8406 0.69554601 -2212.9918 0.84293215 -2213.2247 1 -2213.3369
50 0.023478387 2.5440651e-05 0.0094370881 0.017117841 0.2948129 0.4956627 0.49552819 1.7913648 0 -2213.3373 0.14130551 -2213.2524 0.28080367 -2213.0371 0.41862494 -2212.8601 0.55666336 -2212.8417 0.69796419 -2212.9977 0.84561062 -2213.2308 1 -2213.3372
60 0.015568348 1.3385057e-05 0.0065356733 0.010880239 0.30476692 0.49454143 0.49448589 1.7961707 0 -2213.3374 0.14069048 -2213.2537 0.28018046 -2213.0385 0.41875119 -2212.86 0.55806463 -2212.8428 0.70047903 -2213.0032 0.84789117 -2213.2356 1 -2213.3373
70 0.011117036 8.589416e-06 0.0046665959 0.0074340441 0.31343723 0.4935777 0.49355166 1.7991441 0 -2213.3374 0.14033265 -2213.2544 0.27992696 -2213.0392 0.41915513 -2212.8596 0.55940642 -2212.8438 0.7024513 -2213.0073 0.8494878 -2213.2387 1 -2213.3373
77 0.0095032996 6.4872648e-06 0.003778822 0.0059131255 0.31843187 0.49301961 0.49300316 1.8005356 0 -2213.3374 0.14019726 -2213.2547 0.27989276 -2213.0394 0.41949002 -2212.8594 0.56021116 -2212.8444 0.70351827 -2213.0094 0.85030233 -2213.2402 1 -2213.3374
Climbing replica = 5
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4 RD5 PE5 RD6 PE6 RD7 PE7 RD8 PE8
77 0.31843187 0.016533023 0.003778822 0.0059131255 0.31843187 0.49301961 0.49300316 1.8005356 0 -2213.3374 0.14019726 -2213.2547 0.27989276 -2213.0394 0.41949002 -2212.8594 0.56021116 -2212.8444 0.70351827 -2213.0094 0.85030233 -2213.2402 1 -2213.3374
87 0.068521294 0.00041696849 0.002590902 0.0039658354 0.024993269 0.51001428 0.51000692 1.8017659 0 -2213.3374 0.13988527 -2213.2554 0.27815879 -2213.0427 0.4060317 -2212.8709 0.50551576 -2212.8274 0.69112296 -2212.99 0.84991798 -2213.2398 1 -2213.3374
97 0.031487615 0.00015286198 0.0020335677 0.0030841188 0.0070128682 0.51009653 0.51009209 1.8020354 0 -2213.3374 0.13898618 -2213.2569 0.27382107 -2213.0504 0.39686059 -2212.8798 0.50256203 -2212.8273 0.68247072 -2212.9764 0.84621774 -2213.2346 1 -2213.3374
107 0.016814587 4.4986184e-05 0.0013659976 0.0020482331 0.0024996635 0.51009833 0.51009639 1.8028763 0 -2213.3374 0.13616152 -2213.2608 0.26706798 -2213.0624 0.38875801 -2212.8885 0.50194006 -2212.8273 0.67498881 -2212.9648 0.84072701 -2213.2269 1 -2213.3374
117 0.013420011 2.244148e-05 0.00091637825 0.0013624439 0.0016781664 0.51009641 0.51009556 1.8036672 0 -2213.3374 0.13322116 -2213.2647 0.26208966 -2213.0712 0.38454183 -2212.8933 0.50207828 -2212.8273 0.67150999 -2212.9596 0.83745606 -2213.2222 1 -2213.3374
127 0.0091080864 1.3208992e-05 0.00070311367 0.0010407514 0.0013146017 0.5100957 0.5100952 1.804094 0 -2213.3374 0.13160053 -2213.2667 0.25966338 -2213.0755 0.38274006 -2212.8954 0.50217662 -2212.8273 0.6702885 -2212.9577 0.83622287 -2213.2204 1 -2213.3374

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LAMMPS (19 May 2017)
Running on 4 partitions of processors
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
0 229.26196 146.68251 2.9774577 4.4127369 233.11559 0.023301843 0.0224626 1.4763579 0 -3.048332 0.33333333 -3.0250302 0.66666667 -3.0291888 1 -3.0474928
100 0.11027532 0.085410308 3.0967938 0.024201563 0.38551033 0.0017583261 0.0021866943 1.7710358 0 -3.0483469 0.31192818 -3.0465886 0.61093022 -3.0466143 1 -3.0487752
130 0.09954083 0.075481108 3.0927626 0.015664388 0.37491833 0.0017573704 0.0021913201 1.7713726 0 -3.048342 0.31428487 -3.0465846 0.61762817 -3.0466296 1 -3.048776
Climbing replica = 2
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
130 0.37838747 0.3502435 3.0927626 0.015664388 0.37491833 0.0017573704 0.0021913201 1.7713726 0 -3.048342 0.31428487 -3.0465846 0.61762817 -3.0466296 1 -3.048776
230 0.22757286 0.12027481 3.1250243 0.0081260569 0.14019507 0.0018364585 0.002278918 1.76926 0 -3.0483347 0.39730698 -3.0464983 0.64450769 -3.0466973 1 -3.0487772
278 0.096184498 0.085088496 3.1405655 0.0068164307 0.093861113 0.0018426056 0.002286256 1.7684765 0 -3.0483338 0.41277997 -3.0464912 0.65562984 -3.0467294 1 -3.0487775

11
examples/neb/log.19Jun17.neb.hop1.end.g++.8
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LAMMPS (19 May 2017)
Running on 4 partitions of processors
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
0 229.26196 146.68251 2.9774577 4.4127369 233.11559 0.023301843 0.0224626 1.4763579 0 -3.048332 0.33333333 -3.0250302 0.66666667 -3.0291888 1 -3.0474928
100 0.11375359 0.085350745 3.0966418 0.0236765 0.38531777 0.0017582606 0.0021868783 1.7710738 0 -3.0483467 0.31201141 -3.0465884 0.61117406 -3.0466149 1 -3.0487753
119 0.09996986 0.078639268 3.0937691 0.017444108 0.3780308 0.0017574935 0.0021899317 1.7713574 0 -3.0483433 0.31354192 -3.0465858 0.61555533 -3.0466249 1 -3.0487758
Climbing replica = 2
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
119 0.3793192 0.35281863 3.0937691 0.017444108 0.3780308 0.0017574935 0.0021899317 1.7713574 0 -3.0483433 0.31354192 -3.0465858 0.61555533 -3.0466249 1 -3.0487758
219 0.20159133 0.12247026 3.1244061 0.0085896057 0.13938632 0.0018362816 0.0022783681 1.7693295 0 -3.048335 0.39646633 -3.0464988 0.64277703 -3.0466925 1 -3.0487771
266 0.099868725 0.086180598 3.1401661 0.0070922949 0.095128081 0.001842608 0.002286044 1.7685191 0 -3.048334 0.41231024 -3.0464914 0.65425179 -3.0467252 1 -3.0487774

9
examples/neb/log.19Jun17.neb.hop1.g++.4
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LAMMPS (19 May 2017)
Running on 4 partitions of processors
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
0 4327.2753 2746.3378 0.082169072 4.9967651 4514.5424 0.42933428 0.42323635 1.8941131 0 -3.0535948 0.33333333 -2.6242605 0.66666667 -2.7623811 1 -3.0474969
87 0.095951502 0.052720903 0.005588927 0.065110105 0.12467831 0.0071014928 0.0022798007 2.3003372 0 -3.0535967 0.32435271 -3.0473127 0.62805027 -3.0464952 1 -3.048775
Climbing replica = 3
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
87 0.14137277 0.11108954 0.005588927 0.065110105 0.12467831 0.0071014928 0.0022798007 2.3003372 0 -3.0535967 0.32435271 -3.0473127 0.62805027 -3.0464952 1 -3.048775
124 0.099583263 0.085936899 0.0044220372 0.023873795 0.091308308 0.0071061754 0.0022863931 2.308121 0 -3.0535968 0.32223905 -3.0473329 0.61673898 -3.0464906 1 -3.048777

9
examples/neb/log.19Jun17.neb.hop1.g++.8
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LAMMPS (19 May 2017)
Running on 4 partitions of processors
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
0 4327.2753 2746.3378 0.082169072 4.9967651 4514.5424 0.42933428 0.42323635 1.8941131 0 -3.0535948 0.33333333 -2.6242605 0.66666667 -2.7623811 1 -3.0474969
87 0.095951792 0.052720902 0.0055889267 0.065110091 0.12467831 0.0071014928 0.0022798007 2.3003372 0 -3.0535967 0.32435271 -3.0473127 0.62805027 -3.0464952 1 -3.048775
Climbing replica = 3
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
87 0.14137297 0.11108954 0.0055889267 0.065110091 0.12467831 0.0071014928 0.0022798007 2.3003372 0 -3.0535967 0.32435271 -3.0473127 0.62805027 -3.0464952 1 -3.048775
124 0.099582186 0.08593683 0.0044220345 0.023873731 0.091308197 0.0071061754 0.0022863931 2.3081211 0 -3.0535968 0.32223904 -3.0473329 0.61673896 -3.0464906 1 -3.048777

12
examples/neb/log.19Jun17.neb.hop2.g++.4
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LAMMPS (19 May 2017)
Running on 4 partitions of processors
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
0 14.104748 10.419633 0.1227071 4.999238 8.2087606 0.0018276223 0.00064050211 0.98401186 0 -3.0514921 0.33333333 -3.0496673 0.66666667 -3.0496645 1 -3.050305
100 0.24646695 0.10792196 0.0077146918 0.058733261 0.63504706 0.001516756 0.0015151635 1.165391 0 -3.0514939 0.2890334 -3.0503533 0.59718494 -3.0499771 1 -3.0514923
200 0.061777741 0.050288749 0.0047486883 0.0095236035 0.88698597 0.0014465772 0.0014462528 1.1692938 0 -3.0514941 0.29975094 -3.0503052 0.62768286 -3.0500476 1 -3.0514938
261 0.048699591 0.038138604 0.0040083594 0.0074854409 0.95722712 0.0014243579 0.0014241377 1.1696848 0 -3.0514942 0.30525481 -3.0502812 0.6357998 -3.0500698 1 -3.051494
Climbing replica = 3
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
261 0.95753855 0.94297239 0.0040083594 0.0074854409 0.95722712 0.0014243579 0.0014241377 1.1696848 0 -3.0514942 0.30525481 -3.0502812 0.6357998 -3.0500698 1 -3.051494
361 0.072509627 0.06580631 0.0027545765 0.0044749366 0.016746483 0.0016018879 0.0016017805 1.1704611 0 -3.0514943 0.28176307 -3.0503855 0.50355454 -3.0498924 1 -3.0514942
381 0.04884836 0.040787876 0.0023445904 0.0035162935 0.017959209 0.0016017716 0.0016016898 1.1713862 0 -3.0514943 0.27120138 -3.0504399 0.50428218 -3.0498925 1 -3.0514942

12
examples/neb/log.19Jun17.neb.hop2.g++.8
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LAMMPS (19 May 2017)
Running on 4 partitions of processors
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
0 14.104748 10.419633 0.1227071 4.999238 8.2087606 0.0018276223 0.00064050211 0.98401186 0 -3.0514921 0.33333333 -3.0496673 0.66666667 -3.0496645 1 -3.050305
100 0.24646695 0.10792196 0.0077146918 0.058733261 0.63504706 0.001516756 0.0015151635 1.165391 0 -3.0514939 0.2890334 -3.0503533 0.59718494 -3.0499771 1 -3.0514923
200 0.061777741 0.050288749 0.0047486883 0.0095236035 0.88698597 0.0014465772 0.0014462528 1.1692938 0 -3.0514941 0.29975094 -3.0503052 0.62768286 -3.0500476 1 -3.0514938
261 0.048699591 0.038138604 0.0040083594 0.0074854409 0.95722712 0.0014243579 0.0014241377 1.1696848 0 -3.0514942 0.30525481 -3.0502812 0.6357998 -3.0500698 1 -3.051494
Climbing replica = 3
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
261 0.95753855 0.94297239 0.0040083594 0.0074854409 0.95722712 0.0014243579 0.0014241377 1.1696848 0 -3.0514942 0.30525481 -3.0502812 0.6357998 -3.0500698 1 -3.051494
361 0.072509627 0.06580631 0.0027545765 0.0044749366 0.016746483 0.0016018879 0.0016017805 1.1704611 0 -3.0514943 0.28176307 -3.0503855 0.50355454 -3.0498924 1 -3.0514942
381 0.04884836 0.040787876 0.0023445904 0.0035162935 0.017959209 0.0016017716 0.0016016898 1.1713862 0 -3.0514943 0.27120138 -3.0504399 0.50428218 -3.0498925 1 -3.0514942

17
examples/neb/log.19Jun17.neb.sivac.g++.4
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LAMMPS (19 May 2017)
Running on 4 partitions of processors
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
0 7.5525391 1.6345605 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.33333333 -2212.7428 0.66666667 -2212.2247 1 -2211.7959
10 0.24005275 0.036502104 0.036483049 0.24005275 0.68351722 0.42916118 0.41794425 1.6989349 0 -2213.3365 0.32909183 -2212.9587 0.65386736 -2212.9073 1 -2213.3253
20 0.07940898 0.016398055 0.024706844 0.07940898 0.71637784 0.41387872 0.41157886 1.7343662 0 -2213.3369 0.32478734 -2212.9621 0.65348766 -2212.923 1 -2213.3346
30 0.094973707 0.0083631681 0.015145947 0.035267404 0.7535772 0.40072717 0.40024605 1.7504612 0 -2213.3372 0.32705584 -2212.9584 0.65894506 -2212.9365 1 -2213.3367
40 0.027727472 0.0044528145 0.011618173 0.022562656 0.76133752 0.39614635 0.39591731 1.7547519 0 -2213.3373 0.32873163 -2212.9562 0.66124255 -2212.9411 1 -2213.337
50 0.019429348 0.0030110281 0.0087135563 0.015391975 0.76952681 0.39274846 0.3926388 1.7578616 0 -2213.3373 0.33022595 -2212.9543 0.66307279 -2212.9446 1 -2213.3372
60 0.019009471 0.0016234562 0.0053426307 0.0086166186 0.77759617 0.38936861 0.38933364 1.7610433 0 -2213.3374 0.33187548 -2212.9523 0.66497617 -2212.948 1 -2213.3373
63 0.0097365134 0.0012734598 0.004777604 0.0076121987 0.77865149 0.38888778 0.38886047 1.7615294 0 -2213.3374 0.33212107 -2212.952 0.66525385 -2212.9485 1 -2213.3373
Climbing replica = 3
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
63 0.77865149 0.31085821 0.004777604 0.0076121987 0.77865149 0.38888778 0.38886047 1.7615294 0 -2213.3374 0.33212107 -2212.952 0.66525385 -2212.9485 1 -2213.3373
73 0.098175496 0.033609035 0.0027886955 0.0042742148 0.036594003 0.51024838 0.51023983 1.7607181 0 -2213.3374 0.27574151 -2213.0416 0.50432348 -2212.8271 1 -2213.3374
83 0.03341862 0.012760857 0.0020868177 0.0031625649 0.010189924 0.51014634 0.51014168 1.7602562 0 -2213.3374 0.26045338 -2213.0672 0.50355193 -2212.8272 1 -2213.3374
93 0.0097374358 0.0028416114 0.0014003718 0.0020986584 0.0053485291 0.51011052 0.51010848 1.7601202 0 -2213.3374 0.25397887 -2213.0783 0.50388111 -2212.8273 1 -2213.3374

18
examples/neb/log.19Jun17.neb.sivac.g++.8
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LAMMPS (19 May 2017)
Running on 4 partitions of processors
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
0 7.5525391 1.6345605 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.33333333 -2212.7428 0.66666667 -2212.2247 1 -2211.7959
10 0.24005275 0.036502104 0.036483049 0.24005275 0.68351722 0.42916118 0.41794425 1.6989349 0 -2213.3365 0.32909183 -2212.9587 0.65386736 -2212.9073 1 -2213.3253
20 0.07940898 0.016398055 0.024706844 0.07940898 0.71637784 0.41387872 0.41157886 1.7343662 0 -2213.3369 0.32478734 -2212.9621 0.65348766 -2212.923 1 -2213.3346
30 0.094973708 0.0083631681 0.015145947 0.035267404 0.7535772 0.40072717 0.40024605 1.7504612 0 -2213.3372 0.32705584 -2212.9584 0.65894506 -2212.9365 1 -2213.3367
40 0.027727472 0.0044528144 0.011618173 0.022562656 0.76133752 0.39614635 0.39591731 1.7547519 0 -2213.3373 0.32873163 -2212.9562 0.66124255 -2212.9411 1 -2213.337
50 0.019429341 0.0030110281 0.0087135565 0.015391975 0.7695268 0.39274846 0.3926388 1.7578616 0 -2213.3373 0.33022595 -2212.9543 0.66307279 -2212.9446 1 -2213.3372
60 0.019048963 0.0016262345 0.0053426844 0.0086167196 0.77759655 0.38936867 0.3893337 1.7610433 0 -2213.3374 0.33187545 -2212.9523 0.66497615 -2212.948 1 -2213.3373
63 0.0097037048 0.0012761841 0.0047749367 0.0076075138 0.77865545 0.38888554 0.38885827 1.7615318 0 -2213.3374 0.33212221 -2212.952 0.66525512 -2212.9485 1 -2213.3373
Climbing replica = 3
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
63 0.77865545 0.3108551 0.0047749367 0.0076075138 0.77865545 0.38888554 0.38885827 1.7615318 0 -2213.3374 0.33212221 -2212.952 0.66525512 -2212.9485 1 -2213.3373
73 0.098595989 0.033659485 0.0027927196 0.0042813387 0.038224344 0.51024759 0.51023901 1.7607156 0 -2213.3374 0.27595612 -2213.0413 0.50453988 -2212.8271 1 -2213.3374
83 0.033344977 0.012868685 0.0020880608 0.0031645847 0.010250413 0.51014677 0.5101421 1.7602601 0 -2213.3374 0.26053624 -2213.067 0.50358775 -2212.8272 1 -2213.3374
93 0.013254873 0.0038176141 0.0014928226 0.0022407967 0.0058577818 0.51011371 0.51011138 1.7601272 0 -2213.3374 0.25452741 -2213.0774 0.50382161 -2212.8273 1 -2213.3374
95 0.0099964951 0.0031053214 0.0014131665 0.0021184362 0.0053683638 0.51011105 0.51010897 1.7601232 0 -2213.3374 0.2540975 -2213.0781 0.50387313 -2212.8273 1 -2213.3374