Task 38633478
| Name | MCL1_RE_A01_A26_r0_4-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-5-6-RND2676_0 |
| Workunit | 31582220 |
| Created | 27 Apr 2026, 5:17:45 UTC |
| Sent | 27 Apr 2026, 5:17:53 UTC |
| Report deadline | 2 May 2026, 5:17:53 UTC |
| Received | 28 Apr 2026, 9:49:43 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 591716 |
| Run time | 5 hours 0 min 19 sec |
| CPU time | 3 hours 33 min 34 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 36,132.82 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 489.09 MB |
| Peak swap size | 11.08 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
06:10:50 (24380): wrapper (7.9.26016): starting
06:10:54 (24380): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A26_0.pdb
QB_A01_A26_0.xml
QB_A01_A26.inpcrd
QB_A01_A26_input.yaml
QB_A01_A26.pdb
QB_A01_A26.prmtop
QB_A01_A26_sys.xml
run.bat
run.sh
06:11:05 (24380): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:11:05 (24380): 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:\Boinc\005\slots\4\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:\Boinc\005\slots\4\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:\Boinc\005\slots\4\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "c:\Boinc\005\slots\4\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "c:\Boinc\005\slots\4\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "c:\Boinc\005\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "c:\Boinc\005\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\005\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\005\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\005\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\005\slots\4\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
11:48:15 (24380): C:/Windows/system32/cmd.exe exited; CPU time 12814.265625
11:48:15 (24380): app exit status: 0x16
11:48:15 (24380): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 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: 408551053 bytes.
Dumping objects ->
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Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
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{3835143} normal block at 0x0000025C59FA0E60, 48 bytes long.
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{3835132} normal block at 0x0000025C5A023DB0, 140 bytes long.
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..\api\boinc_api.cpp(309) : {3835128} normal block at 0x0000025C582F6760, 8 bytes long.
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Data: <@_ Z\ > 40 5F 0E 5A 5C 02 00 00
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Data: <(».X\ > 28 BB 2E 58 5C 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000025C582FCAC0, 32 bytes long.
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{272} normal block at 0x0000025C583022D0, 16 bytes long.
Data: < ».X\ > 00 BB 2E 58 5C 02 00 00 00 00 00 00 00 00 00 00
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Data: <à70X\ > E0 37 30 58 5C 02 00 00 00 00 00 00 00 00 00 00
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{263} normal block at 0x0000025C58302410, 16 bytes long.
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{257} normal block at 0x0000025C582FB460, 40 bytes long.
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{256} normal block at 0x0000025C583024B0, 16 bytes long.
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{255} normal block at 0x0000025C58302FF0, 16 bytes long.
Data: <È50X\ > C8 35 30 58 5C 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000025C582FD5A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
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Data: < 50X\ > A0 35 30 58 5C 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000025C583035A0, 992 bytes long.
Data: <ð%0X\  Õ/X\ > F0 25 30 58 5C 02 00 00 A0 D5 2F 58 5C 02 00 00
{88} normal block at 0x0000025C582FD780, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x0000025C582F69E0, 16 bytes long.
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{65} normal block at 0x0000025C582F6EE0, 16 bytes long.
Data: < ê;ö > 80 EA CD BE F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000025C582F7020, 16 bytes long.
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{63} normal block at 0x0000025C582F6990, 16 bytes long.
Data: <øWʾö > F8 57 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000025C582F7430, 16 bytes long.
Data: <ØWʾö > D8 57 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000025C582F72F0, 16 bytes long.
Data: <P ʾö > 50 04 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000025C582F6E90, 16 bytes long.
Data: <0 ʾö > 30 04 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000025C582F7390, 16 bytes long.
Data: <à ʾö > E0 02 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000025C582F72A0, 16 bytes long.
Data: < ʾö > 10 04 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000025C582F6D00, 16 bytes long.
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{56} normal block at 0x0000025C582F6670, 16 bytes long.
Data: < ÀȾö > 18 C0 C8 BE F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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