Task 38642066
| Name | tnks2_A18_A26_r0_5-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND1731_2 |
| Workunit | 31585290 |
| Created | 4 May 2026, 14:59:19 UTC |
| Sent | 4 May 2026, 14:59:23 UTC |
| Report deadline | 9 May 2026, 14:59:23 UTC |
| Received | 4 May 2026, 15:04:21 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 615524 |
| Run time | 2 min 18 sec |
| CPU time | 1 min 6 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 2,239.65 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 452.61 MB |
| Peak swap size | 4.92 GB |
| Peak disk usage | 1.52 GB |
Stderr output
<core_client_version>7.16.20</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
00:00:55 (18592): wrapper (7.9.26016): starting
00:00:55 (18592): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A26_0.pdb
QB_A18_A26_0.xml
QB_A18_A26.inpcrd
QB_A18_A26_input.yaml
QB_A18_A26.pdb
QB_A18_A26.prmtop
QB_A18_A26_sys.xml
run.bat
run.sh
00:00:56 (18592): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:00:56 (18592): 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 'D:\BOINC\slots\3\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 'D:\BOINC\slots\3\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 "D:\BOINC\slots\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\BOINC\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\BOINC\slots\3\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\3\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
00:02:20 (18592): C:/Windows/system32/cmd.exe exited; CPU time 66.937500
00:02:20 (18592): app exit status: 0x16
00:02:20 (18592): called boinc_finish(195)
0 bytes in 0 Free Blocks.
176 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: 1640307 bytes.
Dumping objects ->
{3835350} normal block at 0x00000207482407D0, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835339} normal block at 0x0000020748752380, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835328} normal block at 0x0000020748752A40, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835317} normal block at 0x0000020748752620, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835306} normal block at 0x0000020748752920, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{3835275} normal block at 0x0000020748241100, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {3835262} normal block at 0x00000207467E5860, 8 bytes long.
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Data: <ÐÝ$H > D0 DD 24 48 07 02 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000207467F10B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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{285} normal block at 0x00000207467F27D0, 16 bytes long.
Data: < F > 88 1F 7F 46 07 02 00 00 00 00 00 00 00 00 00 00
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Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x00000207467F22D0, 16 bytes long.
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{281} normal block at 0x00000207467F2550, 16 bytes long.
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{280} normal block at 0x00000207467F2AF0, 16 bytes long.
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{279} normal block at 0x00000207467F2500, 16 bytes long.
Data: < F > E8 1E 7F 46 07 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000207467F2CD0, 16 bytes long.
Data: <À F > C0 1E 7F 46 07 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000207467F2140, 16 bytes long.
Data: < F > 98 1E 7F 46 07 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000207467EC8E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x00000207467F2C30, 16 bytes long.
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{274} normal block at 0x00000207467F1E70, 320 bytes long.
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{273} normal block at 0x00000207467F3040, 16 bytes long.
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{272} normal block at 0x00000207467F2F00, 16 bytes long.
Data: <È2 F > C8 32 7F 46 07 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000207467EC880, 32 bytes long.
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{270} normal block at 0x00000207467F2A50, 16 bytes long.
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Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
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Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x00000207467F2E60, 16 bytes long.
Data: <°0 F > B0 30 7F 46 07 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000207467F30B0, 992 bytes long.
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{91} normal block at 0x00000207467EBC20, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x00000207467E5D10, 16 bytes long.
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{89} normal block at 0x00000207467EA4F0, 40 bytes long.
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{66} normal block at 0x00000207467E5810, 16 bytes long.
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{65} normal block at 0x00000207467E6580, 16 bytes long.
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{62} normal block at 0x00000207467E59A0, 16 bytes long.
Data: <P Ò > 50 04 9C D2 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000207467E6440, 16 bytes long.
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{60} normal block at 0x00000207467E5680, 16 bytes long.
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{59} normal block at 0x00000207467E5E50, 16 bytes long.
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{58} normal block at 0x00000207467E5CC0, 16 bytes long.
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{57} normal block at 0x00000207467E5C70, 16 bytes long.
Data: < À Ò > 18 C0 9A D2 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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