Task 36841800
| Name | index_969921-SFARR_PYSCF_geomopt_s5_p3-0-1-RND7457_1 |
| Workunit | 30023880 |
| Created | 26 Nov 2024, 17:17:34 UTC |
| Sent | 26 Nov 2024, 17:28:22 UTC |
| Report deadline | 1 Dec 2024, 17:28:22 UTC |
| Received | 26 Nov 2024, 17:31:58 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 601928 |
| Run time | 1 min 21 sec |
| CPU time | 29 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 12,958.88 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[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
2024-11-26 12:28:36 (1929180): wrapper (8.1.26018): starting
2024-11-26 12:29:19 (1929180): wrapper: running bin/python (bin/conda-unpack)
2024-11-26 12:29:19 (1929180): wrapper: created child process 1929323
2024-11-26 12:29:20 (1929180): bin/python exited; CPU time 0.344431
2024-11-26 12:29:20 (1929180): wrapper: running bin/tar (xjvf input.tar.bz2)
2024-11-26 12:29:20 (1929180): wrapper: created child process 1929324
2024-11-26 12:29:21 (1929180): bin/tar exited; CPU time 0.005989
2024-11-26 12:29:21 (1929180): wrapper: running bin/bash (run.sh)
2024-11-26 12:29:21 (1929180): wrapper: created child process 1929326
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc-client/slots/32/bin
+++ dirname /var/lib/boinc-client/slots/32/bin
++ local full_path_env=/var/lib/boinc-client/slots/32
+++ basename /var/lib/boinc-client/slots/32
++ local env_name=32
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc-client/slots/32
++ CONDA_PREFIX=/var/lib/boinc-client/slots/32
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc-client/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(32) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc-client/slots/32/etc/conda/activate.d
++ '[' -d /var/lib/boinc-client/slots/32/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc-client/slots/32:/var/lib/boinc-client/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc-client/slots/32:/var/lib/boinc-client/slots/32/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/32/tmp
+ TMP=/var/lib/boinc-client/slots/32/tmp
+ mkdir -p /var/lib/boinc-client/slots/32/tmp
+ export CUDA_VISIBLE_DEVICES=0
+ CUDA_VISIBLE_DEVICES=0
+ export LD_LIBRARY_PATH=/var/lib/boinc-client/slots/32/lib:
+ LD_LIBRARY_PATH=/var/lib/boinc-client/slots/32/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
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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
[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 12:29:29
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 ===
Traceback (most recent call last):
File "/var/lib/boinc-client/slots/32/run.py", line 92, in <module>
mol_eq = optimize(mf_GPU, maxsteps=maxn, callback=callback)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/var/lib/boinc-client/slots/32/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/32/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/32/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/32/lib/python3.11/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/var/lib/boinc-client/slots/32/lib/python3.11/site-packages/geometric/optimize.py", line 691, in optimizeGeometry
self.calcEnergyForce()
File "/var/lib/boinc-client/slots/32/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/32/lib/python3.11/site-packages/geometric/engine.py", line 253, in calc
result = self.calc_new(coords, dirname)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/var/lib/boinc-client/slots/32/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/32/lib/python3.11/site-packages/gpu4pyscf/grad/rhf.py", line 625, in __call__
e_tot = mf_scanner(mol)
^^^^^^^^^^^^^^^
File "/var/lib/boinc-client/slots/32/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/32/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/32/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/32/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/32/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/32/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/32/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/32/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/32/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/32/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/32/lib/python3.11/site-packages/gpu4pyscf/df/int3c2e.py", line 1384, in get_int3c2e_slice
int3c_blk = cupy.zeros([nk,nj,ni], order='C')
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/var/lib/boinc-client/slots/32/lib/python3.11/site-packages/cupy/_creation/basic.py", line 248, in zeros
a = cupy.ndarray(shape, dtype, order=order)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "cupy/_core/core.pyx", line 135, in cupy._core.core.ndarray.__new__
File "cupy/_core/core.pyx", line 223, in cupy._core.core._ndarray_base._init
File "cupy/cuda/memory.pyx", line 738, in cupy.cuda.memory.alloc
File "cupy/cuda/memory.pyx", line 1424, in cupy.cuda.memory.MemoryPool.malloc
File "cupy/cuda/memory.pyx", line 1445, in cupy.cuda.memory.MemoryPool.malloc
File "cupy/cuda/memory.pyx", line 1116, in cupy.cuda.memory.SingleDeviceMemoryPool.malloc
File "cupy/cuda/memory.pyx", line 1137, in cupy.cuda.memory.SingleDeviceMemoryPool._malloc
File "cupy/cuda/memory.pyx", line 1382, in cupy.cuda.memory.SingleDeviceMemoryPool._try_malloc
File "cupy/cuda/memory.pyx", line 1385, in cupy.cuda.memory.SingleDeviceMemoryPool._try_malloc
cupy.cuda.memory.OutOfMemoryError: Out of memory allocating 72,423,936 bytes (allocated so far: 1,692,536,832 bytes, limit set to: 7,433,846,784 bytes).
2024-11-26 12:29:55 (1929180): bin/bash exited; CPU time 30.453805
2024-11-26 12:29:55 (1929180): app exit status: 0x1
2024-11-26 12:29:55 (1929180): called boinc_finish(195)
</stderr_txt>
]]>
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