Task 36841947
| Name | index_969921-SFARR_PYSCF_geomopt_s5_p3-0-1-RND7457_2 |
| Workunit | 30023880 |
| Created | 26 Nov 2024, 17:32:03 UTC |
| Sent | 26 Nov 2024, 17:34:19 UTC |
| Report deadline | 1 Dec 2024, 17:34:19 UTC |
| Received | 26 Nov 2024, 18:50:19 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 626838 |
| Run time | 1 hours 14 min 29 sec |
| CPU time | 1 hours 13 min 37 sec |
| Validate state | Valid |
| Credit | 150,000.00 |
| Device peak FLOPS | 11,340.77 GFLOPS |
| Application version | Quantum chemistry calculations on GPU v1.05 (cuda1121) x86_64-pc-linux-gnu |
| Peak working set size | 0.00 MB |
| Peak swap size | 0.00 MB |
| Peak disk usage | 0.00 MB |
Stderr output
<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
2024-11-26 12:35:39 (2117534): wrapper (8.1.26018): starting
2024-11-26 12:36:17 (2117534): wrapper: running bin/python (bin/conda-unpack)
2024-11-26 12:36:17 (2117534): wrapper: created child process 2117756
2024-11-26 12:36:18 (2117534): bin/python exited; CPU time 0.266261
2024-11-26 12:36:18 (2117534): wrapper: running bin/tar (xjvf input.tar.bz2)
2024-11-26 12:36:18 (2117534): wrapper: created child process 2117757
2024-11-26 12:36:19 (2117534): bin/tar exited; CPU time 0.004319
2024-11-26 12:36:19 (2117534): wrapper: running bin/bash (run.sh)
2024-11-26 12:36:19 (2117534): wrapper: created child process 2117759
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc/slots/7/bin
+++ dirname /var/lib/boinc/slots/7/bin
++ local full_path_env=/var/lib/boinc/slots/7
+++ basename /var/lib/boinc/slots/7
++ local env_name=7
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc/slots/7
++ CONDA_PREFIX=/var/lib/boinc/slots/7
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc/slots/7/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(7) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc/slots/7/etc/conda/activate.d
++ '[' -d /var/lib/boinc/slots/7/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc/slots/7:/var/lib/boinc/slots/7/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc/slots/7:/var/lib/boinc/slots/7/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/var/lib/boinc/slots/7/tmp
+ TMP=/var/lib/boinc/slots/7/tmp
+ mkdir -p /var/lib/boinc/slots/7/tmp
+ export CUDA_VISIBLE_DEVICES=7
+ CUDA_VISIBLE_DEVICES=7
+ export LD_LIBRARY_PATH=/var/lib/boinc/slots/7/lib:
+ LD_LIBRARY_PATH=/var/lib/boinc/slots/7/lib:
+ export OMP_NUM_THREADS=1
+ OMP_NUM_THREADS=1
+ echo 'Running PySCF'
+ python run.py
geometric-optimize called with the following command line:
run.py
[91m())))))))))))))))/[0m
[91m())))))))))))))))))))))))),[0m
[91m*)))))))))))))))))))))))))))))))))[0m
[94m#,[0m [91m()))))))))/[0m [91m.)))))))))),[0m
[94m#%%%%,[0m [91m())))))[0m [91m.))))))))*[0m
[94m*%%%%%%,[0m [91m))[0m [93m..[0m [91m,))))))).[0m
[94m*%%%%%%,[0m [93m***************/.[0m [91m.)))))))[0m
[94m#%%/[0m [94m(%%%%%%,[0m [93m/*********************.[0m [91m)))))))[0m
[94m.%%%%%%#[0m [94m*%%%%%%,[0m [93m*******/,[0m [93m**********,[0m [91m.))))))[0m
[94m.%%%%%%/[0m [94m*%%%%%%,[0m [93m**[0m [93m********[0m [91m.))))))[0m
[94m##[0m [94m.%%%%%%/[0m [94m(%%%%%%,[0m [93m,******[0m [91m/)))))[0m
[94m%%%%%%[0m [94m.%%%%%%#[0m [94m*%%%%%%,[0m [92m,/////.[0m [93m******[0m [91m))))))[0m
[94m#%[0m [94m%%[0m [94m.%%%%%%/[0m [94m*%%%%%%,[0m [92m////////,[0m [93m*****/[0m [91m,)))))[0m
[94m#%%[0m [94m%%%[0m [94m%%%#[0m [94m.%%%%%%/[0m [94m(%%%%%%,[0m [92m///////.[0m [93m/*****[0m [91m))))).[0m
[94m#%%%%.[0m [94m%%%%%#[0m [94m/%%%%%%*[0m [94m#%%%%%%[0m [92m/////)[0m [93m******[0m [91m))))),[0m
[94m#%%%%##%[0m [94m%%%#[0m [94m.%%%%%%/[0m [94m(%%%%%%,[0m [92m///////.[0m [93m/*****[0m [91m))))).[0m
[94m##[0m [94m%%%[0m [94m.%%%%%%/[0m [94m*%%%%%%,[0m [92m////////.[0m [93m*****/[0m [91m,)))))[0m
[94m#%%%%#[0m [94m/%%%%%%/[0m [94m(%%%%%%[0m [92m/)/)//[0m [93m******[0m [91m))))))[0m
[94m##[0m [94m.%%%%%%/[0m [94m(%%%%%%,[0m [93m*******[0m [91m))))))[0m
[94m.%%%%%%/[0m [94m*%%%%%%,[0m [93m**.[0m [93m/*******[0m [91m.))))))[0m
[94m*%%%%%%/[0m [94m(%%%%%%[0m [93m********/*..,*/*********[0m [91m*))))))[0m
[94m#%%/[0m [94m(%%%%%%,[0m [93m*********************/[0m [91m)))))))[0m
[94m*%%%%%%,[0m [93m,**************/[0m [91m,))))))/[0m
[94m(%%%%%%[0m [91m()[0m [91m))))))))[0m
[94m#%%%%,[0m [91m())))))[0m [91m,)))))))),[0m
[94m#,[0m [91m())))))))))[0m [91m,)))))))))).[0m
[91m()))))))))))))))))))))))))))))))/[0m
[91m())))))))))))))))))))))))).[0m
[91m())))))))))))))),[0m
-=# [1;94m geomeTRIC started. Version: 1.0.2 [0m #=-
Current date and time: 2024-11-26 12:36:24
Custom engine selected.
Bonds will be generated from interatomic distances less than 1.20 times sum of covalent radii
60 internal coordinates being used (instead of 60 Cartesians)
Internal coordinate system (atoms numbered from 1):
Distance 1-2
Distance 1-13
Distance 1-14
Distance 1-15
Distance 2-3
Distance 2-12
Distance 3-4
Distance 4-5
Distance 5-6
Distance 5-12
Distance 6-7
Distance 6-16
Distance 7-8
Distance 7-9
Distance 9-10
Distance 9-17
Distance 9-18
Distance 10-11
Distance 10-19
Distance 10-20
Angle 2-1-13
Angle 2-1-14
Angle 2-1-15
Angle 13-1-14
Angle 13-1-15
Angle 14-1-15
Angle 1-2-12
Angle 3-2-12
Angle 2-3-4
Angle 3-4-5
Angle 4-5-12
Angle 6-5-12
Angle 5-6-16
Angle 7-6-16
Angle 6-7-9
Angle 8-7-9
Angle 7-9-10
Angle 7-9-17
Angle 7-9-18
Angle 10-9-17
Angle 10-9-18
Angle 17-9-18
Angle 9-10-11
Angle 9-10-19
Angle 9-10-20
Angle 11-10-19
Angle 11-10-20
Angle 19-10-20
Angle 2-12-5
Out-of-Plane 2-1-3-12
Out-of-Plane 5-4-6-12
Out-of-Plane 6-5-7-16
Out-of-Plane 7-6-8-9
Dihedral 13-1-2-3
Dihedral 13-1-2-12
Dihedral 14-1-2-3
Dihedral 14-1-2-12
Dihedral 15-1-2-3
Dihedral 15-1-2-12
Dihedral 1-2-3-4
Dihedral 12-2-3-4
Dihedral 1-2-12-5
Dihedral 3-2-12-5
Dihedral 2-3-4-5
Dihedral 3-4-5-6
Dihedral 3-4-5-12
Dihedral 4-5-6-7
Dihedral 4-5-6-16
Dihedral 12-5-6-7
Dihedral 12-5-6-16
Dihedral 4-5-12-2
Dihedral 6-5-12-2
Dihedral 5-6-7-8
Dihedral 5-6-7-9
Dihedral 16-6-7-8
Dihedral 16-6-7-9
Dihedral 6-7-9-10
Dihedral 6-7-9-17
Dihedral 6-7-9-18
Dihedral 8-7-9-10
Dihedral 8-7-9-17
Dihedral 8-7-9-18
Dihedral 7-9-10-11
Dihedral 7-9-10-19
Dihedral 7-9-10-20
Dihedral 17-9-10-11
Dihedral 17-9-10-19
Dihedral 17-9-10-20
Dihedral 18-9-10-11
Dihedral 18-9-10-19
Dihedral 18-9-10-20
Translation-X 1-20
Translation-Y 1-20
Translation-Z 1-20
Rotation-A 1-20
Rotation-B 1-20
Rotation-C 1-20
<class 'geometric.internal.Distance'> : 20
<class 'geometric.internal.Angle'> : 29
<class 'geometric.internal.OutOfPlane'> : 4
<class 'geometric.internal.Dihedral'> : 38
<class 'geometric.internal.TranslationX'> : 1
<class 'geometric.internal.TranslationY'> : 1
<class 'geometric.internal.TranslationZ'> : 1
<class 'geometric.internal.RotationA'> : 1
<class 'geometric.internal.RotationB'> : 1
<class 'geometric.internal.RotationC'> : 1
> ===== Optimization Info: ====
> Job type: Energy minimization
> Maximum number of optimization cycles: 300
> Initial / maximum trust radius (Angstrom): 0.100 / 0.300
> Convergence Criteria:
> Will converge when all 5 criteria are reached:
> |Delta-E| < 1.00e-06
> RMS-Grad < 3.00e-04
> Max-Grad < 4.50e-04
> RMS-Disp < 1.20e-03
> Max-Disp < 1.80e-03
> === End Optimization Info ===
Step 0 : Gradient = 1.208e-02/2.580e-02 (rms/max) Energy = -1004.5331582378
Hessian Eigenvalues: 2.30000e-02 2.30000e-02 2.30000e-02 ... 6.35553e-01 6.97316e-01 1.07670e+00
Step 1 : Displace = [0m9.458e-02[0m/[0m1.358e-01[0m (rms/max) Trust = 1.000e-01 (=) Grad = [0m5.271e-03[0m/[0m1.584e-02[0m (rms/max) E (change) = -1004.5343719957 ([0m-1.214e-03[0m) Quality = [0m0.509[0m
Hessian Eigenvalues: 2.27714e-02 2.30000e-02 2.30000e-02 ... 6.40881e-01 7.05144e-01 1.05682e+00
Step 2 : Displace = [0m7.966e-02[0m/[0m1.302e-01[0m (rms/max) Trust = 1.000e-01 (=) Grad = [0m4.000e-03[0m/[0m8.392e-03[0m (rms/max) E (change) = -1004.5350557127 ([0m-6.837e-04[0m) Quality = [0m0.548[0m
Hessian Eigenvalues: 1.99645e-02 2.30000e-02 2.30000e-02 ... 6.41016e-01 7.11465e-01 1.06236e+00
Step 3 : Displace = [0m4.407e-02[0m/[0m7.250e-02[0m (rms/max) Trust = 1.000e-01 (=) Grad = [0m2.642e-03[0m/[0m8.168e-03[0m (rms/max) E (change) = -1004.5353981405 ([0m-3.424e-04[0m) Quality = [0m0.657[0m
Hessian Eigenvalues: 1.73677e-02 2.29372e-02 2.30000e-02 ... 6.57247e-01 7.33898e-01 1.05867e+00
Step 4 : Displace = [0m2.335e-02[0m/[0m3.863e-02[0m (rms/max) Trust = 1.000e-01 (=) Grad = [0m1.762e-03[0m/[0m4.025e-03[0m (rms/max) E (change) = -1004.5355649995 ([0m-1.669e-04[0m) Quality = [0m0.630[0m
Hessian Eigenvalues: 1.36734e-02 2.24992e-02 2.30000e-02 ... 6.74208e-01 8.14081e-01 1.06405e+00
Step 5 : Displace = [0m1.861e-02[0m/[0m3.082e-02[0m (rms/max) Trust = 1.000e-01 (=) Grad = [0m8.443e-04[0m/[0m1.793e-03[0m (rms/max) E (change) = -1004.5357180654 ([0m-1.531e-04[0m) Quality = [0m1.272[0m
Hessian Eigenvalues: 7.00670e-03 2.19164e-02 2.29999e-02 ... 6.82000e-01 7.95742e-01 1.06903e+00
Step 6 : Displace = [0m4.041e-02[0m/[0m7.476e-02[0m (rms/max) Trust = 1.414e-01 ([92m+[0m) Grad = [0m1.810e-03[0m/[0m4.007e-03[0m (rms/max) E (change) = -1004.5358371057 ([0m-1.190e-04[0m) Quality = [0m0.815[0m
Hessian Eigenvalues: 2.98614e-03 2.16438e-02 2.29999e-02 ... 7.85587e-01 8.58463e-01 1.06918e+00
Step 7 : Displace = [0m5.594e-02[0m/[0m1.071e-01[0m (rms/max) Trust = 2.000e-01 ([92m+[0m) Grad = [0m1.728e-03[0m/[0m3.760e-03[0m (rms/max) E (change) = -1004.5360637035 ([0m-2.266e-04[0m) Quality = [0m1.416[0m
Hessian Eigenvalues: 1.46111e-03 2.13024e-02 2.29998e-02 ... 7.48518e-01 9.92414e-01 1.14929e+00
Step 8 : Displace = [0m1.203e-01[0m/[0m2.485e-01[0m (rms/max) Trust = 2.828e-01 ([92m+[0m) Grad = [0m1.489e-03[0m/[0m3.025e-03[0m (rms/max) E (change) = -1004.5363304644 ([0m-2.668e-04[0m) Quality = [0m1.152[0m
Hessian Eigenvalues: 9.90595e-04 1.91252e-02 2.29989e-02 ... 7.36473e-01 1.00782e+00 1.13584e+00
Step 9 : Displace = [0m9.728e-02[0m/[0m2.139e-01[0m (rms/max) Trust = 3.000e-01 ([92m+[0m) Grad = [0m1.302e-03[0m/[0m2.568e-03[0m (rms/max) E (change) = -1004.5365076780 ([0m-1.772e-04[0m) Quality = [0m1.022[0m
Hessian Eigenvalues: 8.88752e-04 1.37914e-02 2.29990e-02 ... 7.81394e-01 9.60996e-01 1.10096e+00
Step 10 : Displace = [0m7.208e-02[0m/[0m1.486e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m7.986e-04[0m/[0m1.451e-03[0m (rms/max) E (change) = -1004.5366265599 ([0m-1.189e-04[0m) Quality = [0m1.225[0m
Hessian Eigenvalues: 8.25229e-04 1.09554e-02 2.29893e-02 ... 7.56202e-01 9.59575e-01 1.12844e+00
Step 11 : Displace = [0m3.995e-02[0m/[0m8.407e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m6.011e-04[0m/[0m1.363e-03[0m (rms/max) E (change) = -1004.5366622905 ([0m-3.573e-05[0m) Quality = [0m1.094[0m
Hessian Eigenvalues: 7.36389e-04 8.02415e-03 2.14936e-02 ... 7.56061e-01 9.86304e-01 1.12844e+00
Step 12 : Displace = [0m3.703e-02[0m/[0m7.654e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m6.386e-04[0m/[0m1.701e-03[0m (rms/max) E (change) = -1004.5366809695 ([0m-1.868e-05[0m) Quality = [0m0.780[0m
Hessian Eigenvalues: 6.96415e-04 6.90425e-03 1.75414e-02 ... 7.84924e-01 9.71452e-01 1.11024e+00
Step 13 : Displace = [0m1.578e-02[0m/[0m3.236e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m3.756e-04[0m/[0m7.316e-04[0m (rms/max) E (change) = -1004.5367038240 ([0m-2.285e-05[0m) Quality = [0m1.618[0m
Hessian Eigenvalues: 5.72560e-04 4.59935e-03 1.17782e-02 ... 7.72737e-01 9.66599e-01 1.13191e+00
Step 14 : Displace = [0m6.526e-02[0m/[0m1.352e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m3.913e-04[0m/[0m7.374e-04[0m (rms/max) E (change) = -1004.5367341906 ([0m-3.037e-05[0m) Quality = [0m1.086[0m
Hessian Eigenvalues: 5.40676e-04 3.35956e-03 1.12774e-02 ... 7.91796e-01 9.80941e-01 1.15215e+00
Step 15 : Displace = [0m3.057e-02[0m/[0m5.943e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m4.343e-04[0m/[0m9.148e-04[0m (rms/max) E (change) = -1004.5367448603 ([0m-1.067e-05[0m) Quality = [0m1.151[0m
Hessian Eigenvalues: 5.06066e-04 2.09216e-03 1.06035e-02 ... 7.88587e-01 9.78435e-01 1.11120e+00
Step 16 : Displace = [0m4.638e-02[0m/[0m8.570e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m2.971e-04[0m/[0m5.794e-04[0m (rms/max) E (change) = -1004.5367657215 ([0m-2.086e-05[0m) Quality = [0m1.343[0m
Hessian Eigenvalues: 4.60550e-04 1.40683e-03 9.68519e-03 ... 7.84537e-01 9.62420e-01 1.10190e+00
Step 17 : Displace = [0m6.553e-02[0m/[0m1.139e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m5.283e-04[0m/[0m9.692e-04[0m (rms/max) E (change) = -1004.5368097879 ([0m-4.407e-05[0m) Quality = [0m1.920[0m
Hessian Eigenvalues: 1.17002e-04 8.12809e-04 8.09376e-03 ... 9.06151e-01 9.80606e-01 1.30519e+00
Step 18 : Displace = [0m2.783e-01[0m/[0m4.840e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m2.069e-03[0m/[0m3.747e-03[0m (rms/max) E (change) = -1004.5369741968 ([0m-1.644e-04[0m) Quality = [0m1.076[0m
Hessian Eigenvalues: 2.73807e-04 7.93312e-04 7.00307e-03 ... 9.43672e-01 9.79599e-01 1.35414e+00
Step 19 : Displace = [0m5.074e-02[0m/[0m9.510e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m2.050e-03[0m/[0m4.115e-03[0m (rms/max) E (change) = -1004.5370965789 ([0m-1.224e-04[0m) Quality = [0m1.468[0m
Hessian Eigenvalues: 2.13105e-04 8.32467e-04 8.48369e-03 ... 9.24801e-01 1.03315e+00 1.30826e+00
Step 20 : Displace = [0m2.980e-01[0m/[0m4.920e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m2.049e-03[0m/[0m4.738e-03[0m (rms/max) E (change) = -1004.5371950123 ([0m-9.843e-05[0m) Quality = [0m0.339[0m
Hessian Eigenvalues: 7.94891e-04 9.52526e-04 4.68261e-03 ... 9.20007e-01 1.02851e+00 1.23090e+00
Step 21 : Displace = [0m3.267e-01[0m/[0m5.960e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m4.715e-03[0m/[0m1.398e-02[0m (rms/max) E (change) = -1004.5363182616 ([91m+8.768e-04[0m) Quality = [91m-1.585[0m
[93mRejecting step - quality is lower than -1.0[0m
Hessian Eigenvalues: 7.94891e-04 9.52526e-04 4.68261e-03 ... 9.20007e-01 1.02851e+00 1.23090e+00
Step 22 : Displace = [0m1.446e-01[0m/[0m2.778e-01[0m (rms/max) Trust = 1.500e-01 ([1;91mx[0m) Grad = [0m3.214e-03[0m/[0m9.779e-03[0m (rms/max) E (change) = -1004.5371783772 ([91m+1.664e-05[0m) Quality = [91m-0.038[0m
Hessian Eigenvalues: 8.02032e-04 1.36226e-03 7.59228e-03 ... 9.16360e-01 1.05779e+00 1.26100e+00
Step 23 : Displace = [0m7.471e-02[0m/[0m1.592e-01[0m (rms/max) Trust = 7.231e-02 ([91m-[0m) Grad = [0m1.508e-03[0m/[0m4.240e-03[0m (rms/max) E (change) = -1004.5374172905 ([0m-2.389e-04[0m) Quality = [0m0.637[0m
Hessian Eigenvalues: 8.92921e-04 1.38902e-03 7.54629e-03 ... 9.64418e-01 1.01733e+00 1.18203e+00
Step 24 : Displace = [0m5.422e-02[0m/[0m1.061e-01[0m (rms/max) Trust = 7.231e-02 (=) Grad = [0m6.050e-04[0m/[0m1.458e-03[0m (rms/max) E (change) = -1004.5375318623 ([0m-1.146e-04[0m) Quality = [0m0.876[0m
Hessian Eigenvalues: 9.46809e-04 1.73326e-03 7.77737e-03 ... 8.79981e-01 9.79292e-01 1.13335e+00
Step 25 : Displace = [0m2.969e-02[0m/[0m7.791e-02[0m (rms/max) Trust = 1.023e-01 ([92m+[0m) Grad = [0m5.550e-04[0m/[0m1.329e-03[0m (rms/max) E (change) = -1004.5375825306 ([0m-5.067e-05[0m) Quality = [0m1.304[0m
Hessian Eigenvalues: 7.92406e-04 1.52171e-03 5.16382e-03 ... 8.52502e-01 9.83456e-01 1.12024e+00
Step 26 : Displace = [0m3.589e-02[0m/[0m1.017e-01[0m (rms/max) Trust = 1.446e-01 ([92m+[0m) Grad = [0m3.619e-04[0m/[0m8.804e-04[0m (rms/max) E (change) = -1004.5376194495 ([0m-3.692e-05[0m) Quality = [0m1.128[0m
Hessian Eigenvalues: 5.92368e-04 1.61568e-03 5.23252e-03 ... 8.44652e-01 9.77574e-01 1.11597e+00
Step 27 : Displace = [0m2.667e-02[0m/[0m5.730e-02[0m (rms/max) Trust = 2.045e-01 ([92m+[0m) Grad = [92m1.646e-04[0m/[92m3.501e-04[0m (rms/max) E (change) = -1004.5376281862 ([0m-8.737e-06[0m) Quality = [0m1.112[0m
Hessian Eigenvalues: 6.13348e-04 1.61578e-03 5.12325e-03 ... 8.75409e-01 9.92782e-01 1.12356e+00
Step 28 : Displace = [0m4.753e-03[0m/[0m1.124e-02[0m (rms/max) Trust = 2.892e-01 ([92m+[0m) Grad = [92m7.200e-05[0m/[92m1.277e-04[0m (rms/max) E (change) = -1004.5376296450 ([0m-1.459e-06[0m) Quality = [0m1.087[0m
Hessian Eigenvalues: 6.12992e-04 1.61461e-03 5.26549e-03 ... 8.81312e-01 9.80634e-01 1.11795e+00
Step 29 : Displace = [92m1.008e-03[0m/[0m2.691e-03[0m (rms/max) Trust = 3.000e-01 ([92m+[0m) Grad = [92m3.031e-05[0m/[92m4.946e-05[0m (rms/max) E (change) = -1004.5376299854 ([92m-3.404e-07[0m) Quality = [0m0.930[0m
Hessian Eigenvalues: 6.13231e-04 1.64635e-03 5.26043e-03 ... 9.20532e-01 9.99731e-01 1.14022e+00
Step 30 : Displace = [0m1.910e-03[0m/[0m4.072e-03[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m7.113e-05[0m/[92m1.610e-04[0m (rms/max) E (change) = -1004.5376301511 ([92m-1.657e-07[0m) Quality = [0m0.382[0m
Hessian Eigenvalues: 6.17496e-04 1.58312e-03 3.90624e-03 ... 9.07967e-01 1.04096e+00 1.20029e+00
Step 31 : Displace = [0m2.649e-03[0m/[0m5.304e-03[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m1.052e-04[0m/[92m2.224e-04[0m (rms/max) E (change) = -1004.5376300669 ([92m+8.416e-08[0m) Quality = [91m-0.173[0m
Hessian Eigenvalues: 6.18185e-04 1.24206e-03 2.77359e-03 ... 8.90631e-01 1.03069e+00 1.16980e+00
Step 32 : Displace = [0m1.313e-03[0m/[0m2.619e-03[0m (rms/max) Trust = 1.325e-03 ([91m-[0m) Grad = [92m7.794e-05[0m/[92m1.514e-04[0m (rms/max) E (change) = -1004.5376301173 ([92m-5.036e-08[0m) Quality = [0m0.106[0m
Hessian Eigenvalues: 6.17162e-04 1.09891e-03 2.22786e-03 ... 9.48881e-01 9.82898e-01 1.13736e+00
Step 33 : Displace = [92m1.188e-03[0m/[0m2.253e-03[0m (rms/max) Trust = 1.200e-03 ([91m-[0m) Grad = [92m3.851e-05[0m/[92m8.539e-05[0m (rms/max) E (change) = -1004.5376300918 ([92m+2.549e-08[0m) Quality = [91m-0.029[0m
Hessian Eigenvalues: 6.14474e-04 9.49775e-04 2.05438e-03 ... 9.43063e-01 1.05532e+00 1.26121e+00
Step 34 : Displace = [92m1.136e-03[0m/[0m2.111e-03[0m (rms/max) Trust = 1.200e-03 (=) Grad = [92m7.963e-05[0m/[92m1.646e-04[0m (rms/max) E (change) = -1004.5376298818 ([92m+2.100e-07[0m) Quality = [91m-0.287[0m
Hessian Eigenvalues: 5.05501e-04 6.29557e-04 1.65553e-03 ... 9.18244e-01 1.06508e+00 1.36270e+00
Step 35 : Displace = [92m1.181e-03[0m/[0m2.407e-03[0m (rms/max) Trust = 1.200e-03 (=) Grad = [92m1.457e-04[0m/[92m3.114e-04[0m (rms/max) E (change) = -1004.5376295377 ([92m+3.441e-07[0m) Quality = [91m-0.205[0m
Hessian Eigenvalues: 1.61456e-04 6.19984e-04 1.59086e-03 ... 8.89287e-01 1.07628e+00 1.41329e+00
Step 36 : Displace = [0m1.246e-03[0m/[0m2.767e-03[0m (rms/max) Trust = 1.200e-03 (=) Grad = [92m1.927e-04[0m/[92m4.003e-04[0m (rms/max) E (change) = -1004.5376294248 ([92m+1.129e-07[0m) Quality = [91m-0.040[0m
Poor-quality step dominated by net translation/rotation detected; will project out net forces and torques past this point.
Hessian Eigenvalues: 5.38888e-05 6.17923e-04 1.36827e-03 ... 8.57475e-01 1.08949e+00 1.22512e+00
Step 37 : Displace = [92m1.155e-03[0m/[0m2.419e-03[0m (rms/max) Trust = 1.200e-03 (=) Grad = [92m1.389e-04[0m/[92m2.797e-04[0m (rms/max) E (change) = -1004.5376299582 ([92m-5.334e-07[0m) Quality = [0m0.297[0m
Hessian Eigenvalues: 2.96202e-04 6.19944e-04 1.71954e-03 ... 8.65999e-01 1.03420e+00 1.10753e+00
Step 38 : Displace = [0m1.298e-03[0m/[0m2.264e-03[0m (rms/max) Trust = 1.200e-03 (=) Grad = [92m8.911e-05[0m/[92m1.722e-04[0m (rms/max) E (change) = -1004.5376298930 ([92m+6.523e-08[0m) Quality = [91m-0.094[0m
Hessian Eigenvalues: 4.92995e-04 7.12572e-04 2.10819e-03 ... 9.17796e-01 9.60002e-01 1.12499e+00
Step 39 : Displace = [0m1.204e-03[0m/[0m2.180e-03[0m (rms/max) Trust = 1.200e-03 (=) Grad = [92m2.843e-05[0m/[92m6.123e-05[0m (rms/max) E (change) = -1004.5376302251 ([92m-3.321e-07[0m) Quality = [0m0.916[0m
Hessian Eigenvalues: 5.04790e-04 7.05625e-04 2.10419e-03 ... 8.07760e-01 9.60595e-01 1.11139e+00
+ echo 'Save output'
+ tar cjvf output.tar.bz2 run.log results.txt results.h5 run.py stderr.txt
tar: run.log: file changed as we read it
+ true
2024-11-26 13:50:06 (2117534): bin/bash exited; CPU time 4367.818923
2024-11-26 13:50:06 (2117534): called boinc_finish(0)
</stderr_txt>
]]>
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