Task 36707177
| Name | index_969921-SFARR_PYSCF_geomopt_s5_p3-0-1-RND7457_0 |
| Workunit | 30023880 |
| Created | 16 Nov 2024, 13:28:34 UTC |
| Sent | 26 Nov 2024, 16:14:55 UTC |
| Report deadline | 1 Dec 2024, 16:14:55 UTC |
| Received | 26 Nov 2024, 17:17:29 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 614308 |
| Run time | 58 min 17 sec |
| CPU time | 57 min 40 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 3,044.21 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>7.20.5</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
2024-11-26 09:18:04 (43045): wrapper (8.1.26018): starting
2024-11-26 09:18:37 (43045): wrapper: running bin/python (bin/conda-unpack)
2024-11-26 09:18:37 (43045): wrapper: created child process 43053
2024-11-26 09:18:38 (43045): bin/python exited; CPU time 0.237909
2024-11-26 09:18:38 (43045): wrapper: running bin/tar (xjvf input.tar.bz2)
2024-11-26 09:18:38 (43045): wrapper: created child process 43054
2024-11-26 09:18:39 (43045): bin/tar exited; CPU time 0.004092
2024-11-26 09:18:39 (43045): wrapper: running bin/bash (run.sh)
2024-11-26 09:18:39 (43045): wrapper: created child process 43056
+ 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=1
+ CUDA_VISIBLE_DEVICES=1
+ 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
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[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
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[94m*%%%%%%/[0m [94m(%%%%%%[0m [93m********/*..,*/*********[0m [91m*))))))[0m
[94m#%%/[0m [94m(%%%%%%,[0m [93m*********************/[0m [91m)))))))[0m
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[94m(%%%%%%[0m [91m()[0m [91m))))))))[0m
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[94m#,[0m [91m())))))))))[0m [91m,)))))))))).[0m
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[91m())))))))))))))))))))))))).[0m
[91m())))))))))))))),[0m
-=# [1;94m geomeTRIC started. Version: 1.0.2 [0m #=-
Current date and time: 2024-11-26 09:18:43
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
CUDA Error of GINTfill_int3c2e_kernel: out of memory
Traceback (most recent call last):
File "/var/lib/boinc-client/slots/1/run.py", line 92, in <module>
mol_eq = optimize(mf_GPU, maxsteps=maxn, callback=callback)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/pyscf/geomopt/geometric_solver.py", line 189, in optimize
return kernel(method, assert_convergence=assert_convergence, include_ghost=include_ghost,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/pyscf/geomopt/geometric_solver.py", line 160, in kernel
geometric.optimize.run_optimizer(customengine=engine, input=tmpf,
File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/geometric/optimize.py", line 939, in run_optimizer
progress = Optimize(coords, M, IC, engine, dirname, params)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/geometric/optimize.py", line 696, in optimizeGeometry
self.calcEnergyForce()
File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/geometric/optimize.py", line 282, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/geometric/engine.py", line 253, in calc
result = self.calc_new(coords, dirname)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/pyscf/geomopt/geometric_solver.py", line 88, in calc_new
energy, gradients = g_scanner(mol)
^^^^^^^^^^^^^^
File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/gpu4pyscf/grad/rhf.py", line 625, in __call__
e_tot = mf_scanner(mol)
^^^^^^^^^^^^^^^
File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/pyscf/scf/hf.py", line 1422, in __call__
e_tot = self.kernel(dm0=dm0, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/gpu4pyscf/scf/hf.py", line 507, in scf
_kernel(mf, mf.conv_tol, mf.conv_tol_grad,
File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/gpu4pyscf/scf/hf.py", line 406, in _kernel
vhf = mf.get_veff(mol, dm)
^^^^^^^^^^^^^^^^^^^^
File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/gpu4pyscf/df/df_jk.py", line 216, in get_veff
return rks.get_veff(self, dm=dm)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/gpu4pyscf/dft/rks.py", line 179, in get_veff
vj, vk = ks.get_jk(mol, dm, hermi)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/gpu4pyscf/df/df_jk.py", line 163, in get_jk
vj, vk = self.with_df.get_jk(dm, hermi, with_j, with_k,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/gpu4pyscf/df/df.py", line 116, in get_jk
return df_jk.get_jk(self, dm, hermi, with_j, with_k, direct_scf_tol)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/gpu4pyscf/df/df_jk.py", line 266, in get_jk
dfobj.build(direct_scf_tol=direct_scf_tol, omega=omega)
File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/gpu4pyscf/df/df.py", line 108, in build
self._cderi = cholesky_eri_gpu(intopt, mol, auxmol, self.cd_low, omega=omega)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/gpu4pyscf/df/df.py", line 266, in cholesky_eri_gpu
int3c2e.get_int3c2e_slice(intopt, cp_ij_id, cp_kl_id, out=ints_slices[k0:k1], omega=omega)
File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/gpu4pyscf/df/int3c2e.py", line 1407, in get_int3c2e_slice
raise RuntimeError('GINT_fill_int2e failed')
RuntimeError: GINT_fill_int2e failed
2024-11-26 10:16:20 (43045): bin/bash exited; CPU time 3389.741733
2024-11-26 10:16:20 (43045): app exit status: 0x1
2024-11-26 10:16:20 (43045): called boinc_finish(195)
</stderr_txt>
]]>
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