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eOn Client
VERSION: rUnversioned directory
BUILD DATE: Sun Feb 28 00:04:12 CET 2021

Hostname: int1.bullx
OS: Linux
Arch: x86_64
PID: 6324
DIR: /scratch/nodespecific/int1/rgoswami/myRuns/op1_b3lypdz/dimer

Loading parameter file config.ini
* [Main] job: saddle_search
* [Main] temperature: 300
* [Main] random_seed: 706253457
* [Potential] potential: ams
* [AMS] engine: ADF
* [AMS] xc: B3LYP
* [Optimizer] converged_force: 0.01
* [Optimizer] max_iterations: 1000
* [GPR Dimer] finite_angle: 0.05
* [GPR Dimer] converged_angle: 0.0873
* [GPR Dimer] relaxation_converged_angle: 0.01
* [GPR Dimer] max_initial_rotation_iterations: 6
* [GPR Dimer] max_relaxation_rotation_iterations: 10
* [GPR Dimer] divisor_t_dimer: 10
* [GPR Dimer] max_outer_iterations: 300
* [GPR Dimer] max_inner_iterations: 1000
* [GPR Dimer] max_midpoint_displacement: 0.5
* [GPR Dimer] rotation_opt_method: "lbfgs"
* [GPR Dimer] translation_opt_method: "lbfgs"
* [GPR Dimer] active_radius: 20.0
* [GPR Dimer] dimer_separation: 0.01
* [GPR Dimer] convex_region_step_size: 0.1
* [GPR Dimer] max_step_size: 0.1
* [GPR Dimer] force_threshold: 0.01
* [GPR Dimer] ratio_at_limit: 0.666666666667
* [GPR Dimer] nogp_initial_rotations: true
* [GPR Dimer] has_many_iterations: true
* [GPR Dimer] hyperparameter_opt_method: "scg"
* [GPR Dimer] gpr_variance: 1e-7
* [GPR Dimer] gpr_jitter_variance: 0
* [GPR Dimer] gpr_noise_variance: 1e-5
* [GPR Dimer] prior_mean: 0.0
* [GPR Dimer] prior_variance: 1.0
* [GPR Dimer] prior_degrees_of_freedom: 66
* [GPR Dimer] opt_max_iterations: 400
* [GPR Dimer] opt_tol_sol: 0.01
* [GPR Dimer] opt_lambda_limit: 1e17
* [GPR Dimer] opt_lambda_init: 100
* [GPR Dimer] report_level: 0
* [GPR Dimer] debug_level: 0
* [GPR Dimer] debug_output_directory: output
* [GPR Dimer] debug_position_basename: position
* [GPR Dimer] debug_energy_basename: energy
* [GPR Dimer] debug_gradient_basename: gradient
* [GPR Dimer] debug_midpoint_offset: 3.
* [GPR Dimer] debug_y_step: 0.1
* [GPR Dimer] debug_z_step: 0.1
* [GPR Dimer] use_dropout: false
* [GPR Dimer] start_dropout_at: 1000000
* [GPR Dimer] ndropout_vals: 4
* [GPR Dimer] dropout_threshold: 0.5
* [Saddle Search] min_mode_method: dimer
* [Saddle Search] displace_magnitude: 0.01 # Actually from the displacement.con DO NOT CHANGE
* [Saddle Search] displace_radius: 3.3
* [Saddle Search] max_energy: 10.0
Saddle point search started from reactant with energy -56.981591 eV.
[Dimer]       Step   Step Size      Delta E            ||Force||   Curvature    Torque    Angle   Rots
[Dimer]          1   0.1494766       2.0326          1.38200e+01     -8.8325     5.671    5.182     10
[Dimer]          2   0.2630727       0.2347          7.39176e+00     -4.1749    10.659    4.751      2
[Dimer]          3   0.0673363      -0.0144          2.67769e+00     -6.4417     4.208    4.551      8
[Dimer]          4   0.1160403      -0.1622          3.37497e+00     -7.0404     5.508    4.651      1
[Dimer]          5   0.0650318      -0.2268          1.53187e+00     -7.2248     9.265    0.745      0
[Dimer]          6   0.0361613      -0.2507          1.29067e+00     -6.7091     6.417    4.019      1
[Dimer]          7   0.0507098      -0.2749          1.22484e+00     -6.6548     3.032    4.334      1
[Dimer]          8   0.0679311      -0.3015          9.12078e-01     -6.8544     2.290    2.972      2
[Dimer]          9   0.0364519      -0.3112          7.95565e-01     -6.3942     2.663    2.921      1
[Dimer]         10   0.0412723      -0.3181          5.31702e-01     -6.4141     1.663    1.401      1
[Dimer]         11   0.0135115      -0.3195          4.49310e-01     -6.4496     1.581    4.559      0
[Dimer]         12   0.0200296      -0.3215          5.28395e-01     -6.5102     2.249    0.925      1
[Dimer]         13   0.0206776      -0.3240          2.73500e-01     -6.5719     1.256    4.079      0
[Dimer]         14   0.0109412      -0.3248          2.83038e-01     -6.8972     1.450    1.378      1
[Dimer]         15   0.0140395      -0.3257          1.72929e-01     -6.8553     1.156    3.833      0
[Dimer]         16   0.0067945  NORMAL TERMINATION
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    -0.3260          1.23537e-01     -6.9459     1.197    4.891      0
[Dimer]         17   0.0042460      -0.3262          1.59127e-01     -6.9767     1.236    1.289      1
[Dimer]         18   0.0157302      -0.3270          2.06582e-01     -6.9665     1.077    3.468      0
[Dimer]         19   0.0098583      -0.3276          1.11667e-01     -6.8734     1.195    4.929      0
[Dimer]         20   0.0073218      -0.3277          1.25419e-01     -6.8990     1.159    4.768      0
[Dimer]         21   0.0097120      -0.3279          1.02179e-01     -6.8202     1.086    4.525      0
[Dimer]         22   0.0120847      -0.3282          1.87378e-01     -6.7746     1.013    4.253      0
[Dimer]         23   0.0187155      -0.3287          1.50205e-01     -6.7854     1.157    4.840      0
[Dimer]         24   0.0081389      -0.3289          1.05272e-01     -6.7811     1.134    4.746      0
[Dimer]         25   0.0062617      -0.3291          8.92014e-02     -6.7702     1.273    0.926      1
[Dimer]         26   0.0113594      -0.3292          1.30482e-01     -6.8139     1.003    3.414      0
[Dimer]         27   0.0100143      -0.3294          8.34873e-02     -6.8177     0.984    4.105      0
[Dimer]         28   0.0059411      -0.3295          1.00634e-01     -6.8700     0.978    4.051      0
[Dimer]         29   0.0049991      -0.3296          4.09426e-02     -6.8748     0.945    3.914      0
[Dimer]         30   0.0011683      -0.3296          3.19330e-02     -6.8781     0.995    4.115      0
[Dimer]         31   0.0020158      -0.3296          3.76511e-02     -6.8591     0.985    4.088      0
[Dimer]         32   0.0017779      -0.3296          2.65793e-02     -6.8541     0.987    4.098      0
[Dimer]         33   0.0010090      -0.3296          2.56785e-02     -6.8292     0.978    4.074      0
[Dimer]         34   0.0010603      -0.3296          2.33704e-02     -6.8264     0.985    4.103      0
[Dimer]         35   0.0018203      -0.3297          1.96272e-02     -6.8212     0.971    4.051      0
[Dimer]         36   0.0009389      -0.3297          2.15009e-02     -6.8187     0.965    4.026      0
[Dimer]         37   0.0022554      -0.3296          2.03335e-02     -6.8068     0.964    4.029      0
[Dimer]         38   0.0008453      -0.3296          1.93417e-02     -6.8128     0.976    4.075      0
[Dimer]         39   0.0022098      -0.3296          2.63255e-02     -6.8122     0.970    4.050      0
[Dimer]         40   0.0020383      -0.3296          1.75183e-02     -6.8261     0.965    4.023      0
[Dimer]         41   0.0020211      -0.3296          2.43376e-02     -6.8387     0.946    3.938      0
[Dimer]         42   0.0045220      -0.3296          3.91918e-02     -6.8531     0.941    3.910      0
[Dimer]         43   0.0066778      -0.3295          4.17759e-02     -6.8556     0.922    3.832      0
[Dimer]         44   0.0059047      -0.3295          4.05837e-02     -6.8810     0.907    3.756      0
[Dimer]         45   0.0110814      -0.3295          5.61607e-02     -6.8901     0.877    3.627      0
[Dimer]         46   0.0119553      -0.3295          3.53255e-02     -6.8898     0.875    3.617      0
[Dimer]         47   0.0125462      -0.3295          7.80420e-02     -6.8900     0.916    3.788      0
[Dimer]         48   0.0219435      -0.3295          7.11877e-02     -6.8895     0.988    4.081      0
[Dimer]         49   0.0248583      -0.3297          8.41985e-02     -6.8382     1.273    0.844      1
[Dimer]         50   0.0325165      -0.3299          7.83049e-02     -6.7974     0.810    3.332      0
[Dimer]         51   0.0341911      -0.3301          7.16343e-02     -6.7846     0.914    3.835      0
[Dimer]         52   0.0182329      -0.3301          8.25434e-02     -6.8073     1.213    0.963      1
[Dimer]         53   0.0340988      -0.3301          1.02575e-01     -6.8215     0.646    2.693      0
[Dimer]         54   0.0257716      -0.3301          3.65815e-02     -6.9005     0.727    3.009      0
[Dimer]         55   0.0037790      -0.3301          2.89823e-02     -6.9199     0.999    4.106      0
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        56   0.0044756      -0.3302          3.09343e-02     -6.9277     1.041    4.273      0
[Dimer]         57   0.0020554      -0.3302          1.97346e-02     -6.9465     1.129    4.617      0
[Dimer]         58   0.0022524      -0.3302          2.37024e-02     -6.9601     1.140    4.650      0
[Dimer]         59   0.0020119      -0.3302          1.55243e-02     -6.9622     1.171    4.773      0
[Dimer]         60   0.0012289      -0.3302          1.33274e-02     -6.9737     1.187    4.828      0
[Dimer]         61   0.0007887      -0.3302          1.50735e-02     -6.9709     1.214    4.940      0
[Dimer]         62   0.0010139      -0.3302          7.53150e-03     -6.9710     1.216    4.949      0
[Saddle Search] Final status: Success
timing information:
real  16449.930 seconds
user      2.062 seconds
sys       7.559 seconds
