Task 38643176
| Name | shp2_A21_A07_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5540_1 |
| Workunit | 31589733 |
| Created | 7 May 2026, 10:58:56 UTC |
| Sent | 7 May 2026, 10:59:02 UTC |
| Report deadline | 12 May 2026, 10:59:02 UTC |
| Received | 7 May 2026, 11:34:24 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 631341 |
| Run time | 6 min 59 sec |
| CPU time | 5 min 6 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,151.46 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 758.68 MB |
| Peak swap size | 14.58 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
System operacyjny nie mo�e uruchomi� (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
13:28:01 (34008): wrapper (7.9.26016): starting
13:28:01 (34008): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A07_0.pdb
QB_A21_A07_0.xml
QB_A21_A07.inpcrd
QB_A21_A07_input.yaml
QB_A21_A07.pdb
QB_A21_A07.prmtop
QB_A21_A07_sys.xml
run.bat
run.sh
13:28:03 (34008): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:28:03 (34008): 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_GPUGRID\slots\1\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_GPUGRID\slots\1\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_GPUGRID\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC_GPUGRID\slots\1\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
13:33:17 (34008): C:/Windows/system32/cmd.exe exited; CPU time 306.625000
13:33:17 (34008): app exit status: 0x16
13:33:17 (34008): called boinc_finish(195)
0 bytes in 0 Free Blocks.
632 bytes in 8 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: 4174515 bytes.
Dumping objects ->
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{3835295} normal block at 0x0000021CDBDD5670, 48 bytes long.
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{3835284} normal block at 0x0000021CDBDD5590, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835273} normal block at 0x0000021CDBDD53D0, 48 bytes long.
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{3835220} normal block at 0x0000021CDDCB0B70, 180 bytes long.
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..\api\boinc_api.cpp(309) : {3835217} normal block at 0x0000021CDBDCDE60, 8 bytes long.
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Data: <ÐPÝÝ > D0 50 DD DD 1C 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000021CDBDC0BD0, 260 bytes long.
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{296} normal block at 0x0000021CDBDC1D90, 80 bytes long.
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{289} normal block at 0x0000021CDBDD65D0, 16 bytes long.
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{287} normal block at 0x0000021CDBDD6760, 16 bytes long.
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{286} normal block at 0x0000021CDBDD00D0, 32 bytes long.
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{285} normal block at 0x0000021CDBDD66C0, 16 bytes long.
Data: <  ÝÛ > A0 12 DD DB 1C 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000021CDBDD6850, 16 bytes long.
Data: <x ÝÛ > 78 12 DD DB 1C 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000021CDBDD68F0, 16 bytes long.
Data: <P ÝÛ > 50 12 DD DB 1C 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000021CDBDD6940, 16 bytes long.
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{280} normal block at 0x0000021CDBDD6030, 16 bytes long.
Data: < ÝÛ > 00 12 DD DB 1C 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000021CDBDD6120, 16 bytes long.
Data: <Ø ÝÛ > D8 11 DD DB 1C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000021CDBDCF950, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{277} normal block at 0x0000021CDBDD6440, 16 bytes long.
Data: <° ÝÛ > B0 11 DD DB 1C 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000021CDBDD11B0, 320 bytes long.
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{273} normal block at 0x0000021CDBDCF9B0, 32 bytes long.
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{272} normal block at 0x0000021CDBDD6580, 16 bytes long.
Data: < qÝÛ > 90 71 DD DB 1C 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000021CDBDCF890, 32 bytes long.
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{269} normal block at 0x0000021CDBDD6490, 16 bytes long.
Data: <°pÝÛ > B0 70 DD DB 1C 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000021CDBDD6E40, 16 bytes long.
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{267} normal block at 0x0000021CDBDD6A30, 16 bytes long.
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{266} normal block at 0x0000021CDBDD6210, 16 bytes long.
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{263} normal block at 0x0000021CDBDD6080, 16 bytes long.
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{262} normal block at 0x0000021CDBDD54B0, 40 bytes long.
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{261} normal block at 0x0000021CDBDD6620, 16 bytes long.
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{259} normal block at 0x0000021CDBDCFD10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x0000021CDBDD6710, 16 bytes long.
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{257} normal block at 0x0000021CDBDD6FA0, 992 bytes long.
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{93} normal block at 0x0000021CDBDD0730, 32 bytes long.
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{92} normal block at 0x0000021CDBDCE2C0, 16 bytes long.
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{91} normal block at 0x0000021CDBDBF130, 40 bytes long.
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{70} normal block at 0x0000021CDBDCDE10, 16 bytes long.
Data: < êF'÷ > 80 EA 46 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000021CDBDCD640, 16 bytes long.
Data: <@éF'÷ > 40 E9 46 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000021CDBDCE1D0, 16 bytes long.
Data: <øWC'÷ > F8 57 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000021CDBDCD870, 16 bytes long.
Data: <ØWC'÷ > D8 57 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000021CDBDCE220, 16 bytes long.
Data: <P C'÷ > 50 04 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000021CDBDCDD70, 16 bytes long.
Data: <0 C'÷ > 30 04 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000021CDBDCE180, 16 bytes long.
Data: <à C'÷ > E0 02 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000021CDBDCD820, 16 bytes long.
Data: < C'÷ > 10 04 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000021CDBDCD7D0, 16 bytes long.
Data: <p C'÷ > 70 04 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000021CDBDCD780, 16 bytes long.
Data: < ÀA'÷ > 18 C0 41 27 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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