Task 38644528
| Name | shp2_A03_A13_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2594_7 |
| Workunit | 31589603 |
| Created | 8 May 2026, 20:49:30 UTC |
| Sent | 8 May 2026, 20:49:42 UTC |
| Report deadline | 13 May 2026, 20:49:42 UTC |
| Received | 8 May 2026, 21:13:03 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 604231 |
| Run time | 19 min 19 sec |
| CPU time | 19 min 19 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 82,585.56 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 764.55 MB |
| Peak swap size | 13.32 GB |
| Peak disk usage | 3.69 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
15:52:42 (31640): wrapper (7.9.26016): starting
15:52:42 (31640): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A13_0.pdb
QB_A03_A13_0.xml
QB_A03_A13.inpcrd
QB_A03_A13_input.yaml
QB_A03_A13.pdb
QB_A03_A13.prmtop
QB_A03_A13_sys.xml
run.bat
run.sh
15:52:44 (31640): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:52:44 (31640): 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 'M:\BOINC\slots\25\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 'M:\BOINC\slots\25\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 "M:\BOINC\slots\25\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "M:\BOINC\slots\25\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "M:\BOINC\slots\25\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "M:\BOINC\slots\25\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "M:\BOINC\slots\25\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\25\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\25\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\25\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\25\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
16:12:32 (31640): C:/Windows/system32/cmd.exe exited; CPU time 1179.937500
16:12:32 (31640): app exit status: 0x16
16:12:32 (31640): 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: 21961653 bytes.
Dumping objects ->
{3835618} normal block at 0x0000027066464F60, 48 bytes long.
Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835607} normal block at 0x00000270681D5DB0, 32 bytes long.
Data: <HOME=M:\BOINC\sl> 48 4F 4D 45 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835596} normal block at 0x00000270681D6410, 32 bytes long.
Data: <TMP=M:\BOINC\slo> 54 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835585} normal block at 0x00000270681D6950, 32 bytes long.
Data: <TEMP=M:\BOINC\sl> 54 45 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835574} normal block at 0x00000270681D6170, 32 bytes long.
Data: <TMPDIR=M:\BOINC\> 54 4D 50 44 49 52 3D 4D 3A 5C 42 4F 49 4E 43 5C
{3835543} normal block at 0x0000027066464E10, 48 bytes long.
Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835532} normal block at 0x00000270664C9FF0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835529} normal block at 0x000002706645DF20, 8 bytes long.
Data: < Bfp > 00 00 42 66 70 02 00 00
{3834729} normal block at 0x00000270664CA190, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833965} normal block at 0x000002706645D340, 8 bytes long.
Data: <ðØDfp > F0 D8 44 66 70 02 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000027066450D00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000027066452270, 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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Data: <HkFfp > 48 6B 46 66 70 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000027066465A40, 16 bytes long.
Data: < kFfp > 20 6B 46 66 70 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000027066460310, 32 bytes long.
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{295} normal block at 0x00000270664658B0, 16 bytes long.
Data: <øjFfp > F8 6A 46 66 70 02 00 00 00 00 00 00 00 00 00 00
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Data: <ÐjFfp > D0 6A 46 66 70 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000027066466760, 16 bytes long.
Data: <¨jFfp > A8 6A 46 66 70 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000027066466170, 16 bytes long.
Data: < jFfp > 80 6A 46 66 70 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000027066465350, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x0000027066466710, 16 bytes long.
Data: < Efp > 18 00 45 66 70 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002706645F5F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x0000027066466620, 16 bytes long.
Data: <ðÿDfp > F0 FF 44 66 70 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000027066466080, 16 bytes long.
Data: <ÈÿDfp > C8 FF 44 66 70 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000027066466300, 16 bytes long.
Data: < ÿDfp > A0 FF 44 66 70 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000270664663F0, 16 bytes long.
Data: <xÿDfp > 78 FF 44 66 70 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000027066465E50, 16 bytes long.
Data: <PÿDfp > 50 FF 44 66 70 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000027066466120, 16 bytes long.
Data: <(ÿDfp > 28 FF 44 66 70 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002706645FE90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x00000270664663A0, 16 bytes long.
Data: < ÿDfp > 00 FF 44 66 70 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002706644FF00, 320 bytes long.
Data: < cFfp þEfp > A0 63 46 66 70 02 00 00 90 FE 45 66 70 02 00 00
{278} normal block at 0x0000027066466440, 16 bytes long.
Data: <`jFfp > 60 6A 46 66 70 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000270664667B0, 16 bytes long.
Data: <8jFfp > 38 6A 46 66 70 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002706645F650, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x0000027066465DB0, 16 bytes long.
Data: < jFfp > 10 6A 46 66 70 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000270664603D0, 32 bytes long.
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: <XiFfp > 58 69 46 66 70 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000027066465FE0, 16 bytes long.
Data: <0iFfp > 30 69 46 66 70 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000027066465B80, 16 bytes long.
Data: < iFfp > 08 69 46 66 70 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000027066465950, 16 bytes long.
Data: <àhFfp > E0 68 46 66 70 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000027066466030, 16 bytes long.
Data: <¸hFfp > B8 68 46 66 70 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000027066466260, 16 bytes long.
Data: < hFfp > 90 68 46 66 70 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000027066465E00, 16 bytes long.
Data: <0MFfp > 30 4D 46 66 70 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000027066464D30, 40 bytes long.
Data: < ^Ffp NFfp > 00 5E 46 66 70 02 00 00 10 4E 46 66 70 02 00 00
{264} normal block at 0x0000027066465F90, 16 bytes long.
Data: <phFfp > 70 68 46 66 70 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000270664661C0, 16 bytes long.
Data: <HhFfp > 48 68 46 66 70 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000270664601F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x0000027066465EA0, 16 bytes long.
Data: < hFfp > 20 68 46 66 70 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000027066466820, 992 bytes long.
Data: < ^Ffp ð Ffp > A0 5E 46 66 70 02 00 00 F0 01 46 66 70 02 00 00
{96} normal block at 0x0000027066460430, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000002706645DB60, 16 bytes long.
Data: < æDfp > 80 E6 44 66 70 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000002706644E680, 40 bytes long.
Data: <`ÛEfp 0 Ffp > 60 DB 45 66 70 02 00 00 30 04 46 66 70 02 00 00
{73} normal block at 0x000002706645DED0, 16 bytes long.
Data: < ê2`ö > 80 EA 32 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002706645D2A0, 16 bytes long.
Data: <@é2`ö > 40 E9 32 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002706645DBB0, 16 bytes long.
Data: <øW/`ö > F8 57 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002706645D520, 16 bytes long.
Data: <ØW/`ö > D8 57 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002706645DA70, 16 bytes long.
Data: <P /`ö > 50 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002706645DCA0, 16 bytes long.
Data: <0 /`ö > 30 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002706645DB10, 16 bytes long.
Data: <à /`ö > E0 02 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002706645DE30, 16 bytes long.
Data: < /`ö > 10 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002706645D840, 16 bytes long.
Data: <p /`ö > 70 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002706645D7A0, 16 bytes long.
Data: < À-`ö > 18 C0 2D 60 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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