Task 38644179
| Name | shp2_A07_A24_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7742_4 |
| Workunit | 31589619 |
| Created | 8 May 2026, 6:51:12 UTC |
| Sent | 8 May 2026, 6:51:18 UTC |
| Report deadline | 13 May 2026, 6:51:18 UTC |
| Received | 8 May 2026, 7:31:32 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 611392 |
| Run time | 10 min 19 sec |
| CPU time | 6 min 48 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 7,991.62 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 807.80 MB |
| Peak swap size | 2.44 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
System operacyjny nie mo�e uruchomi� (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
09:23:43 (4416): wrapper (7.9.26016): starting
09:23:44 (4416): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A24_0.pdb
QB_A07_A24_0.xml
QB_A07_A24.inpcrd
QB_A07_A24_input.yaml
QB_A07_A24.pdb
QB_A07_A24.prmtop
QB_A07_A24_sys.xml
run.bat
run.sh
09:23:47 (4416): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:23:47 (4416): 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\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\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\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\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\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\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\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\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\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
09:31:13 (4416): C:/Windows/system32/cmd.exe exited; CPU time 408.390625
09:31:13 (4416): app exit status: 0x16
09:31:13 (4416): 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: 4677901 bytes.
Dumping objects ->
{3835194} normal block at 0x000002984285C380, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835183} normal block at 0x000002984285CA80, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835172} normal block at 0x000002984285C700, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835161} normal block at 0x0000029840CAD6E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835150} normal block at 0x0000029840CAD600, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835119} normal block at 0x00000298428A32B0, 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) : {3835105} normal block at 0x0000029840CA77C0, 8 bytes long.
Data: < bB > 00 00 62 42 98 02 00 00
{3833963} normal block at 0x0000029840CA7680, 8 bytes long.
Data: <`K“B > 60 4B 93 42 98 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000029840CB18C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000029840CB2800, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x0000029840CB2900, 16 bytes long.
Data: <è?Ë@ > E8 3F CB 40 98 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000029840CB3710, 16 bytes long.
Data: <À?Ë@ > C0 3F CB 40 98 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000029840CABE70, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x0000029840CB3850, 16 bytes long.
Data: < ?Ë@ > 98 3F CB 40 98 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000029840CB2EF0, 16 bytes long.
Data: <p?Ë@ > 70 3F CB 40 98 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000029840CB2C70, 16 bytes long.
Data: <H?Ë@ > 48 3F CB 40 98 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000029840CB31C0, 16 bytes long.
Data: < ?Ë@ > 20 3F CB 40 98 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000029840CAD440, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x0000029840CB36C0, 16 bytes long.
Data: < 'Ë@ > 98 27 CB 40 98 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000029840CAC230, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x0000029840CB3620, 16 bytes long.
Data: <p'Ë@ > 70 27 CB 40 98 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000029840CB3170, 16 bytes long.
Data: <H'Ë@ > 48 27 CB 40 98 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000029840CB2EA0, 16 bytes long.
Data: < 'Ë@ > 20 27 CB 40 98 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000029840CB2D60, 16 bytes long.
Data: <ø&Ë@ > F8 26 CB 40 98 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000029840CB2A40, 16 bytes long.
Data: <Ð&Ë@ > D0 26 CB 40 98 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000029840CB3530, 16 bytes long.
Data: <¨&Ë@ > A8 26 CB 40 98 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000029840CAC410, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x0000029840CB3120, 16 bytes long.
Data: < &Ë@ > 80 26 CB 40 98 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000029840CB2680, 320 bytes long.
Data: < 1Ë@ ÄÊ@ > 20 31 CB 40 98 02 00 00 10 C4 CA 40 98 02 00 00
{277} normal block at 0x0000029840CB29F0, 16 bytes long.
Data: < ?Ë@ > 00 3F CB 40 98 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000029840CB30D0, 16 bytes long.
Data: <Ø>Ë@ > D8 3E CB 40 98 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000029840CABE10, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x0000029840CB3800, 16 bytes long.
Data: <°>Ë@ > B0 3E CB 40 98 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000029840CABBD0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x0000029840CB3260, 16 bytes long.
Data: <ø=Ë@ > F8 3D CB 40 98 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000029840CB3080, 16 bytes long.
Data: <Ð=Ë@ > D0 3D CB 40 98 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000029840CB3030, 16 bytes long.
Data: <¨=Ë@ > A8 3D CB 40 98 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000029840CB3440, 16 bytes long.
Data: < =Ë@ > 80 3D CB 40 98 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000029840CB34E0, 16 bytes long.
Data: <X=Ë@ > 58 3D CB 40 98 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000029840CB2CC0, 16 bytes long.
Data: <0=Ë@ > 30 3D CB 40 98 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000029840CB33F0, 16 bytes long.
Data: <ðÙÊ@ > F0 D9 CA 40 98 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000029840CAD9F0, 40 bytes long.
Data: <ð3Ë@ °2ŠB > F0 33 CB 40 98 02 00 00 B0 32 8A 42 98 02 00 00
{263} normal block at 0x0000029840CB2B80, 16 bytes long.
Data: < =Ë@ > 10 3D CB 40 98 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000029840CB3210, 16 bytes long.
Data: <è<Ë@ > E8 3C CB 40 98 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000029840CAC3B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x0000029840CB3300, 16 bytes long.
Data: <À<Ë@ > C0 3C CB 40 98 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000029840CB3CC0, 992 bytes long.
Data: < 3Ë@ °ÃÊ@ > 00 33 CB 40 98 02 00 00 B0 C3 CA 40 98 02 00 00
{95} normal block at 0x0000029840CAB8D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x0000029840CA6E60, 16 bytes long.
Data: <@ÛÊ@ > 40 DB CA 40 98 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000029840CADB40, 40 bytes long.
Data: <`nÊ@ иÊ@ > 60 6E CA 40 98 02 00 00 D0 B8 CA 40 98 02 00 00
{72} normal block at 0x0000029840CA7400, 16 bytes long.
Data: < êÌ9ö > 80 EA CC 39 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000029840CA6E10, 16 bytes long.
Data: <@éÌ9ö > 40 E9 CC 39 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000029840CA75E0, 16 bytes long.
Data: <øWÉ9ö > F8 57 C9 39 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000029840CA6D70, 16 bytes long.
Data: <ØWÉ9ö > D8 57 C9 39 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000029840CA73B0, 16 bytes long.
Data: <P É9ö > 50 04 C9 39 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000029840CA7360, 16 bytes long.
Data: <0 É9ö > 30 04 C9 39 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000029840CA7950, 16 bytes long.
Data: <à É9ö > E0 02 C9 39 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000029840CA7310, 16 bytes long.
Data: < É9ö > 10 04 C9 39 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000029840CA72C0, 16 bytes long.
Data: <p É9ö > 70 04 C9 39 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000029840CA6B40, 16 bytes long.
Data: < ÀÇ9ö > 18 C0 C7 39 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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