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lammps/examples/neb/log.14Jan23.neb.hop1.g++.8

11 lines
2.6 KiB
Groff

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