Task 38644287
| Name | shp2_A12_A26_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8353_6 |
| Workunit | 31589663 |
| Created | 8 May 2026, 10:49:28 UTC |
| Sent | 8 May 2026, 10:49:33 UTC |
| Report deadline | 13 May 2026, 10:49:33 UTC |
| Received | 9 May 2026, 1:32:13 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652086 |
| Run time | 2 hours 18 min 40 sec |
| CPU time | 2 hours 11 min 15 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 23,709.62 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 751.32 MB |
| Peak swap size | 5.51 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
(null) nelze spustit.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
01:13:28 (10884): wrapper (7.9.26016): starting
01:13:28 (10884): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A26_0.pdb
QB_A12_A26_0.xml
QB_A12_A26.inpcrd
QB_A12_A26_input.yaml
QB_A12_A26.pdb
QB_A12_A26.prmtop
QB_A12_A26_sys.xml
run.bat
run.sh
01:13:33 (10884): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:13:33 (10884): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "<frozen runpy>", line 198, in _run_module_as_main
File "<frozen runpy>", line 88, in _run_code
File "C:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\openmm.py", line 5022, in getState
state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN. For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
03:30:24 (10884): C:/Windows/system32/cmd.exe exited; CPU time 7875.687500
03:30:24 (10884): app exit status: 0x16
03:30:24 (10884): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 92059545 bytes.
Dumping objects ->
{3835198} normal block at 0x00000233A24D5070, 48 bytes long.
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{3835187} normal block at 0x00000233A24D5380, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835176} normal block at 0x00000233A24D5E70, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835165} normal block at 0x00000233A24D51C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835154} normal block at 0x00000233A24D5540, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835123} normal block at 0x00000233A401B5C0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835110} normal block at 0x00000233A24A55D0, 8 bytes long.
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Data: <p K 3 > 70 16 4B A2 33 02 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000233A24B0AC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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{287} normal block at 0x00000233A24ACF30, 32 bytes long.
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{282} normal block at 0x00000233A24ADAA0, 48 bytes long.
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{281} normal block at 0x00000233A24B2730, 16 bytes long.
Data: <x[I 3 > 78 5B 49 A2 33 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000233A24ACF90, 32 bytes long.
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{279} normal block at 0x00000233A24B1BA0, 16 bytes long.
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{277} normal block at 0x00000233A24B26E0, 16 bytes long.
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{276} normal block at 0x00000233A24B2190, 16 bytes long.
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{275} normal block at 0x00000233A24B2140, 16 bytes long.
Data: <ØZI 3 > D8 5A 49 A2 33 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000233A24B20F0, 16 bytes long.
Data: <°ZI 3 > B0 5A 49 A2 33 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000233A24B1E70, 16 bytes long.
Data: < ZI 3 > 88 5A 49 A2 33 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000233A24AD1D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x00000233A24B2AA0, 16 bytes long.
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{270} normal block at 0x00000233A2495A60, 320 bytes long.
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{267} normal block at 0x00000233A24ACA50, 32 bytes long.
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Data: < -K 3 > 00 2D 4B A2 33 02 00 00 00 00 00 00 00 00 00 00
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{260} normal block at 0x00000233A24B1D80, 16 bytes long.
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{256} normal block at 0x00000233A24AD870, 40 bytes long.
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{254} normal block at 0x00000233A24B1CE0, 16 bytes long.
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{253} normal block at 0x00000233A24AD0B0, 32 bytes long.
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{87} normal block at 0x00000233A24ACD50, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x00000233A24A5D00, 16 bytes long.
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{85} normal block at 0x00000233A24AD790, 40 bytes long.
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{61} normal block at 0x00000233A24A5B70, 16 bytes long.
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{60} normal block at 0x00000233A24A6070, 16 bytes long.
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{59} normal block at 0x00000233A24A5B20, 16 bytes long.
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{58} normal block at 0x00000233A24A5A30, 16 bytes long.
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{57} normal block at 0x00000233A24A58A0, 16 bytes long.
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{56} normal block at 0x00000233A24A6160, 16 bytes long.
Data: <p §ö > 70 04 10 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000233A24A5760, 16 bytes long.
Data: < À §ö > 18 C0 0E A7 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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