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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5852 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-03-26 23:02:38 +00:00
parent 06737e36b0
commit a290cc6874
88 changed files with 28315 additions and 0 deletions
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examples/neb/log.neb.hop1.28Mar11.linux.4 Normal file
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LAMMPS (27 Mar 2011)
Running on 4 partitions of processors
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
0 4394.41 2794.68 0.412792 4.89878 4588.5 0.435986 0.429935 1.89114 0 -3.05358 0.333333 -2.61759 0.666667 -2.74485 1 -3.04753
100 0.164918 0.117043 0.0732537 0.15376 0.168525 0.00709739 0.00227166 2.29242 0 -3.05359 0.320281 -3.04734 0.632798 -3.04649 1 -3.04876
167 0.0994897 0.0756458 0.0581442 0.0748326 0.209589 0.00708285 0.00226221 2.30722 0 -3.05359 0.31926 -3.04735 0.643078 -3.04651 1 -3.04877
Climbing replica = 3
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
167 0.209589 0.180304 0.0581442 0.0748326 0.209589 0.00708285 0.00226221 2.30722 0 -3.05359 0.31926 -3.04735 0.643078 -3.04651 1 -3.04877
267 0.15398 0.138423 0.0531882 0.0645605 0.15398 0.00709334 0.00227324 2.30913 0 -3.05359 0.319343 -3.04735 0.633026 -3.0465 1 -3.04877
339 0.0993121 0.0884507 0.0425229 0.0483306 0.0993121 0.00710366 0.00228423 2.31323 0 -3.05359 0.316066 -3.04739 0.617532 -3.04649 1 -3.04877

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examples/neb/log.neb.hop2.28Mar11.linux.4 Normal file
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LAMMPS (27 Mar 2011)
Running on 4 partitions of processors
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
0 14.4706 10.6542 0.404678 5.00393 14.6544 0.00184975 0.000683899 0.983929 0 -3.05148 0.333333 -3.04963 0.666667 -3.04964 1 -3.05032
100 0.306936 0.142146 0.0645404 0.189924 0.558396 0.00153707 0.00153179 1.15591 0 -3.05149 0.287862 -3.05036 0.589376 -3.04995 1 -3.05148
200 0.108674 0.0574548 0.0438421 0.05149 0.848466 0.00145851 0.00145766 1.16921 0 -3.05149 0.296608 -3.05032 0.622995 -3.05003 1 -3.05149
300 0.116622 0.0305167 0.0306663 0.034651 1.01168 0.00140647 0.00140608 1.17007 0 -3.05149 0.309843 -3.05026 0.641883 -3.05009 1 -3.05149
400 0.0571062 0.0165129 0.0209893 0.0233489 1.10722 0.0013733 0.00137311 1.17045 0 -3.05149 0.319454 -3.05022 0.652519 -3.05012 1 -3.05149
500 0.0936843 0.0214814 0.0148238 0.0166974 1.15805 0.0013547 0.00135461 1.17063 0 -3.05149 0.324916 -3.0502 0.658164 -3.05014 1 -3.05149
600 0.0256037 0.00569449 0.00957937 0.010672 1.19522 0.00134096 0.00134092 1.17082 0 -3.05149 0.328921 -3.05019 0.662223 -3.05015 1 -3.05149
700 0.0537028 0.0124766 0.00682065 0.00772411 1.24647 0.00133485 0.00133482 1.17089 0 -3.05149 0.330657 -3.05018 0.663973 -3.05016 1 -3.05149
720 0.00938685 0.0029987 0.00659695 0.00738331 1.24685 0.0013344 0.00133437 1.17091 0 -3.05149 0.330771 -3.05018 0.664084 -3.05016 1 -3.05149
Climbing replica = 3
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
720 1.24685 1.21665 0.00659695 0.00738331 1.24685 0.0013344 0.00133437 1.17091 0 -3.05149 0.330771 -3.05018 0.664084 -3.05016 1 -3.05149
820 0.141266 0.078847 0.00449505 0.0051238 0.141266 0.00160235 0.00160233 1.17165 0 -3.05149 0.285752 -3.05036 0.501494 -3.04989 1 -3.05149
920 0.0431108 0.0386382 0.00357902 0.00407779 0.0120304 0.00160204 0.00160203 1.17255 0 -3.05149 0.269474 -3.05045 0.503342 -3.04989 1 -3.05149
1020 0.0302964 0.0117196 0.0024504 0.00286103 0.0302964 0.00160193 0.00160192 1.17392 0 -3.05149 0.257973 -3.05051 0.504507 -3.04989 1 -3.05149
1102 0.00929979 0.00561668 0.00189518 0.00224715 0.00789551 0.00160187 0.00160187 1.17439 0 -3.05149 0.255249 -3.05053 0.504922 -3.04989 1 -3.05149