Task 38643015
| Name | shp2_A09_A08_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5446_0 |
| Workunit | 31589636 |
| Created | 7 May 2026, 10:36:54 UTC |
| Sent | 7 May 2026, 10:36:59 UTC |
| Report deadline | 12 May 2026, 10:36:59 UTC |
| Received | 7 May 2026, 10:50:33 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652029 |
| Run time | 5 min 59 sec |
| CPU time | 4 min 49 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 13,175.95 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 749.11 MB |
| Peak swap size | 10.02 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
04:42:59 (13412): wrapper (7.9.26016): starting
04:42:59 (13412): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A08_0.pdb
QB_A09_A08_0.xml
QB_A09_A08.inpcrd
QB_A09_A08_input.yaml
QB_A09_A08.pdb
QB_A09_A08.prmtop
QB_A09_A08_sys.xml
run.bat
run.sh
04:43:05 (13412): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:43:05 (13412): 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
04:48:18 (13412): C:/Windows/system32/cmd.exe exited; CPU time 289.046875
04:48:18 (13412): app exit status: 0x16
04:48:18 (13412): 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: 5378313 bytes.
Dumping objects ->
{3835472} normal block at 0x000002332C0C5880, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835461} normal block at 0x000002332DE116C0, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835450} normal block at 0x000002332DE11F60, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835439} normal block at 0x000002332DE12200, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835428} normal block at 0x000002332DE11D80, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{3835397} normal block at 0x000002332C0C5570, 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) : {3835384} normal block at 0x000002332C0BF650, 8 bytes long.
Data: < K,3 > 00 00 4B 2C 33 02 00 00
{3833949} normal block at 0x000002332C0BF6F0, 8 bytes long.
Data: <  ,3 > A0 1D 19 2C 33 02 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002332C0C0DB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002332C0AE3D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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{288} normal block at 0x000002332C0C0420, 32 bytes long.
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{286} normal block at 0x000002332C0C6120, 16 bytes long.
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{284} normal block at 0x000002332C0C5CC0, 16 bytes long.
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{283} normal block at 0x000002332C0C5340, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x000002332C0C60D0, 16 bytes long.
Data: <Øé ,3 > D8 E9 0B 2C 33 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002332C0C01E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x000002332C0C5C70, 16 bytes long.
Data: <°é ,3 > B0 E9 0B 2C 33 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002332C0C5C20, 16 bytes long.
Data: < é ,3 > 88 E9 0B 2C 33 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002332C0C65D0, 16 bytes long.
Data: <`é ,3 > 60 E9 0B 2C 33 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002332C0C6A30, 16 bytes long.
Data: <8é ,3 > 38 E9 0B 2C 33 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002332C0C6850, 16 bytes long.
Data: < é ,3 > 10 E9 0B 2C 33 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002332C0C6580, 16 bytes long.
Data: <èè ,3 > E8 E8 0B 2C 33 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002332C0BFD00, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x000002332C0C5F40, 16 bytes long.
Data: <Àè ,3 > C0 E8 0B 2C 33 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002332C0BE8C0, 320 bytes long.
Data: <@_ ,3 ý ,3 > 40 5F 0C 2C 33 02 00 00 00 FD 0B 2C 33 02 00 00
{270} normal block at 0x000002332C0C6710, 16 bytes long.
Data: <àl ,3 > E0 6C 0C 2C 33 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002332C0C6670, 16 bytes long.
Data: <¸l ,3 > B8 6C 0C 2C 33 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002332C0C06C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x000002332C0C61C0, 16 bytes long.
Data: < l ,3 > 90 6C 0C 2C 33 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002332C0C0180, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x000002332C0C69E0, 16 bytes long.
Data: <Øk ,3 > D8 6B 0C 2C 33 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002332C0C5E50, 16 bytes long.
Data: <°k ,3 > B0 6B 0C 2C 33 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002332C0C5BD0, 16 bytes long.
Data: < k ,3 > 88 6B 0C 2C 33 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002332C0C5EA0, 16 bytes long.
Data: <`k ,3 > 60 6B 0C 2C 33 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002332C0C6990, 16 bytes long.
Data: <8k ,3 > 38 6B 0C 2C 33 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002332C0C6800, 16 bytes long.
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{258} normal block at 0x000002332C0C6080, 16 bytes long.
Data: <ÐY ,3 > D0 59 0C 2C 33 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002332C0C59D0, 40 bytes long.
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{256} normal block at 0x000002332C0C68A0, 16 bytes long.
Data: <ðj ,3 > F0 6A 0C 2C 33 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002332C0C5FE0, 16 bytes long.
Data: <Èj ,3 > C8 6A 0C 2C 33 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000002332C0BFE20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x000002332C0C6030, 16 bytes long.
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{252} normal block at 0x000002332C0C6AA0, 992 bytes long.
Data: <0` ,3 þ ,3 > 30 60 0C 2C 33 02 00 00 20 FE 0B 2C 33 02 00 00
{88} normal block at 0x000002332C0C0240, 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 0x000002332C0BF7E0, 16 bytes long.
Data: <pÐ ,3 > 70 D0 0A 2C 33 02 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000002332C0AD070, 40 bytes long.
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{65} normal block at 0x000002332C0BF100, 16 bytes long.
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Data: <@éhyö > 40 E9 68 79 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002332C0BF6A0, 16 bytes long.
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{62} normal block at 0x000002332C0BF290, 16 bytes long.
Data: <ØWeyö > D8 57 65 79 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002332C0BF240, 16 bytes long.
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{60} normal block at 0x000002332C0BEE80, 16 bytes long.
Data: <0 eyö > 30 04 65 79 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002332C0BEBB0, 16 bytes long.
Data: <à eyö > E0 02 65 79 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002332C0BF970, 16 bytes long.
Data: < eyö > 10 04 65 79 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002332C0BEB10, 16 bytes long.
Data: <p eyö > 70 04 65 79 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000002332C0BF600, 16 bytes long.
Data: < Àcyö > 18 C0 63 79 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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