Task 36841321
| Name | index_969937-SFARR_PYSCF_geomopt_s5_p3-0-1-RND3980_1 |
| Workunit | 30023902 |
| Created | 26 Nov 2024, 16:30:45 UTC |
| Sent | 26 Nov 2024, 16:50:11 UTC |
| Report deadline | 1 Dec 2024, 16:50:11 UTC |
| Received | 26 Nov 2024, 18:57:11 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 565402 |
| Run time | 18 min 33 sec |
| CPU time | 16 min 55 sec |
| Validate state | Valid |
| Credit | 150,000.00 |
| Device peak FLOPS | 35,917.87 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>7.18.1</core_client_version>
<![CDATA[
<stderr_txt>
2024-11-26 18:38:30 (258230): wrapper (8.1.26018): starting
2024-11-26 18:39:01 (258230): wrapper: running bin/python (bin/conda-unpack)
2024-11-26 18:39:01 (258230): wrapper: created child process 258234
2024-11-26 18:39:12 (258230): bin/python exited; CPU time 0.209778
2024-11-26 18:39:12 (258230): wrapper: running bin/tar (xjvf input.tar.bz2)
2024-11-26 18:39:12 (258230): wrapper: created child process 258236
2024-11-26 18:39:13 (258230): bin/tar exited; CPU time 0.003526
2024-11-26 18:39:13 (258230): wrapper: running bin/bash (run.sh)
2024-11-26 18:39:13 (258230): wrapper: created child process 258238
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc-client/slots/1/bin
+++ dirname /var/lib/boinc-client/slots/1/bin
++ local full_path_env=/var/lib/boinc-client/slots/1
+++ basename /var/lib/boinc-client/slots/1
++ local env_name=1
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc-client/slots/1
++ CONDA_PREFIX=/var/lib/boinc-client/slots/1
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc-client/slots/1/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(1) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc-client/slots/1/etc/conda/activate.d
++ '[' -d /var/lib/boinc-client/slots/1/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc-client/slots/1:/var/lib/boinc-client/slots/1/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc-client/slots/1:/var/lib/boinc-client/slots/1/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/var/lib/boinc-client/slots/1/tmp
+ TMP=/var/lib/boinc-client/slots/1/tmp
+ mkdir -p /var/lib/boinc-client/slots/1/tmp
+ export CUDA_VISIBLE_DEVICES=0
+ CUDA_VISIBLE_DEVICES=0
+ export LD_LIBRARY_PATH=/var/lib/boinc-client/slots/1/lib:
+ LD_LIBRARY_PATH=/var/lib/boinc-client/slots/1/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 18:40:07
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 2-3
Distance 2-13
Distance 3-4
Distance 3-14
Distance 4-5
Distance 4-15
Distance 4-16
Distance 5-6
Distance 5-17
Distance 5-18
Distance 6-7
Distance 6-13
Distance 7-8
Distance 7-9
Distance 9-10
Distance 9-19
Distance 10-11
Distance 10-12
Distance 12-13
Distance 12-20
Angle 1-2-13
Angle 3-2-13
Angle 2-3-14
Angle 4-3-14
Angle 3-4-5
Angle 3-4-15
Angle 3-4-16
Angle 5-4-15
Angle 5-4-16
Angle 15-4-16
Angle 4-5-6
Angle 4-5-17
Angle 4-5-18
Angle 6-5-17
Angle 6-5-18
Angle 17-5-18
Angle 5-6-13
Angle 7-6-13
Angle 6-7-9
Angle 8-7-9
Angle 7-9-19
Angle 10-9-19
Angle 9-10-12
Angle 11-10-12
Angle 10-12-20
Angle 13-12-20
Angle 2-13-12
Angle 6-13-12
Out-of-Plane 2-1-3-13
Out-of-Plane 3-2-4-14
Out-of-Plane 6-5-7-13
Out-of-Plane 7-6-8-9
Out-of-Plane 9-7-10-19
Out-of-Plane 10-9-11-12
Out-of-Plane 12-10-13-20
Out-of-Plane 13-2-6-12
Dihedral 1-2-3-4
Dihedral 1-2-3-14
Dihedral 13-2-3-4
Dihedral 13-2-3-14
Dihedral 1-2-13-6
Dihedral 1-2-13-12
Dihedral 3-2-13-6
Dihedral 3-2-13-12
Dihedral 2-3-4-5
Dihedral 2-3-4-15
Dihedral 2-3-4-16
Dihedral 14-3-4-5
Dihedral 14-3-4-15
Dihedral 14-3-4-16
Dihedral 3-4-5-6
Dihedral 3-4-5-17
Dihedral 3-4-5-18
Dihedral 15-4-5-6
Dihedral 15-4-5-17
Dihedral 15-4-5-18
Dihedral 16-4-5-6
Dihedral 16-4-5-17
Dihedral 16-4-5-18
Dihedral 4-5-6-7
Dihedral 4-5-6-13
Dihedral 17-5-6-7
Dihedral 17-5-6-13
Dihedral 18-5-6-7
Dihedral 18-5-6-13
Dihedral 5-6-7-8
Dihedral 5-6-7-9
Dihedral 13-6-7-8
Dihedral 13-6-7-9
Dihedral 5-6-13-2
Dihedral 5-6-13-12
Dihedral 7-6-13-2
Dihedral 7-6-13-12
Dihedral 6-7-9-10
Dihedral 6-7-9-19
Dihedral 8-7-9-10
Dihedral 8-7-9-19
Dihedral 7-9-10-11
Dihedral 7-9-10-12
Dihedral 19-9-10-11
Dihedral 19-9-10-12
Dihedral 9-10-12-13
Dihedral 9-10-12-20
Dihedral 11-10-12-13
Dihedral 11-10-12-20
Dihedral 10-12-13-2
Dihedral 10-12-13-6
Dihedral 20-12-13-2
Dihedral 20-12-13-6
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'> : 21
<class 'geometric.internal.Angle'> : 28
<class 'geometric.internal.OutOfPlane'> : 8
<class 'geometric.internal.Dihedral'> : 53
<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 = 6.999e-03/1.308e-02 (rms/max) Energy = -3511.4059540186
Hessian Eigenvalues: 2.30000e-02 2.30001e-02 2.30018e-02 ... 4.94723e-01 5.12301e-01 1.01098e+00
Step 1 : Displace = [0m4.028e-02[0m/[0m7.231e-02[0m (rms/max) Trust = 1.000e-01 (=) Grad = [0m1.722e-03[0m/[0m3.677e-03[0m (rms/max) E (change) = -3511.4071927247 ([0m-1.239e-03[0m) Quality = [0m1.056[0m
Hessian Eigenvalues: 1.77571e-02 2.30001e-02 2.30005e-02 ... 5.00378e-01 5.16501e-01 9.97809e-01
Step 2 : Displace = [0m3.225e-02[0m/[0m6.032e-02[0m (rms/max) Trust = 1.414e-01 ([92m+[0m) Grad = [0m1.771e-03[0m/[0m3.072e-03[0m (rms/max) E (change) = -3511.4074864131 ([0m-2.937e-04[0m) Quality = [0m0.928[0m
Hessian Eigenvalues: 9.19162e-03 2.30005e-02 2.30065e-02 ... 5.11541e-01 6.67195e-01 1.01768e+00
Step 3 : Displace = [0m3.010e-02[0m/[0m5.682e-02[0m (rms/max) Trust = 2.000e-01 ([92m+[0m) Grad = [0m1.815e-03[0m/[0m3.708e-03[0m (rms/max) E (change) = -3511.4077494357 ([0m-2.630e-04[0m) Quality = [0m1.194[0m
Hessian Eigenvalues: 5.06440e-03 2.29971e-02 2.30007e-02 ... 5.13524e-01 7.55465e-01 1.01204e+00
Step 4 : Displace = [0m3.540e-02[0m/[0m6.611e-02[0m (rms/max) Trust = 2.828e-01 ([92m+[0m) Grad = [0m1.565e-03[0m/[0m3.381e-03[0m (rms/max) E (change) = -3511.4079532321 ([0m-2.038e-04[0m) Quality = [0m1.028[0m
Hessian Eigenvalues: 3.61610e-03 2.24360e-02 2.30059e-02 ... 5.69463e-01 7.49522e-01 9.94084e-01
Step 5 : Displace = [0m2.118e-02[0m/[0m4.518e-02[0m (rms/max) Trust = 3.000e-01 ([92m+[0m) Grad = [0m1.117e-03[0m/[0m2.508e-03[0m (rms/max) E (change) = -3511.4080733217 ([0m-1.201e-04[0m) Quality = [0m1.103[0m
Hessian Eigenvalues: 3.14841e-03 1.79679e-02 2.30045e-02 ... 6.46922e-01 7.44444e-01 9.93066e-01
Step 6 : Displace = [0m1.404e-02[0m/[0m3.363e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m1.079e-03[0m/[0m2.437e-03[0m (rms/max) E (change) = -3511.4080951305 ([0m-2.181e-05[0m) Quality = [0m0.324[0m
Hessian Eigenvalues: 3.26764e-03 1.38044e-02 2.30016e-02 ... 6.95248e-01 7.64081e-01 1.01955e+00
Step 7 : Displace = [0m6.136e-03[0m/[0m1.404e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m5.515e-04[0m/[0m1.460e-03[0m (rms/max) E (change) = -3511.4081324692 ([0m-3.734e-05[0m) Quality = [0m0.804[0m
Hessian Eigenvalues: 3.25136e-03 1.37982e-02 2.29935e-02 ... 7.34331e-01 8.14435e-01 1.01324e+00
Step 8 : Displace = [0m2.575e-03[0m/[0m5.915e-03[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m2.256e-04[0m/[0m4.542e-04[0m (rms/max) E (change) = -3511.4081384463 ([0m-5.977e-06[0m) Quality = [0m0.643[0m
Hessian Eigenvalues: 3.31088e-03 1.36052e-02 2.25636e-02 ... 7.10775e-01 7.69349e-01 1.01249e+00
Step 9 : Displace = [0m1.782e-03[0m/[0m4.622e-03[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m1.382e-04[0m/[92m3.182e-04[0m (rms/max) E (change) = -3511.4081412745 ([0m-2.828e-06[0m) Quality = [0m0.821[0m
Hessian Eigenvalues: 3.19361e-03 1.18573e-02 2.15836e-02 ... 7.16477e-01 7.68610e-01 1.01437e+00
Step 10 : Displace = [0m1.212e-03[0m/[0m2.479e-03[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m9.378e-05[0m/[92m2.768e-04[0m (rms/max) E (change) = -3511.4081426648 ([0m-1.390e-06[0m) Quality = [0m1.157[0m
Hessian Eigenvalues: 3.14076e-03 8.61218e-03 1.83566e-02 ... 7.12093e-01 7.69160e-01 1.00941e+00
Step 11 : Displace = [92m6.335e-04[0m/[92m1.699e-03[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m6.363e-05[0m/[92m1.755e-04[0m (rms/max) E (change) = -3511.4081435136 ([92m-8.489e-07[0m) Quality = [0m1.389[0m
Hessian Eigenvalues: 3.14076e-03 8.61218e-03 1.83566e-02 ... 7.12093e-01 7.69160e-01 1.00941e+00
Converged! =D
#==========================================================================#
#| If this code has benefited your research, please support us by citing: |#
#| |#
#| Wang, L.-P.; Song, C.C. (2016) "Geometry optimization made simple with |#
#| translation and rotation coordinates", J. Chem, Phys. 144, 214108. |#
#| http://dx.doi.org/10.1063/1.4952956 |#
#==========================================================================#
Time elapsed since start of run_optimizer: 1014.161 seconds
+ 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 18:57:02 (258230): bin/bash exited; CPU time 992.653204
2024-11-26 18:57:02 (258230): called boinc_finish(0)
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra