Task 38643922
| Name | shp2_A03_A13_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3102_1 |
| Workunit | 31589601 |
| Created | 7 May 2026, 23:03:59 UTC |
| Sent | 7 May 2026, 23:04:06 UTC |
| Report deadline | 12 May 2026, 23:04:06 UTC |
| Received | 8 May 2026, 14:04:03 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 650215 |
| Run time | 36 min 40 sec |
| CPU time | 36 min 24 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 23,990.29 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 972.49 MB |
| Peak swap size | 10.30 GB |
| Peak disk usage | 2.82 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>
15:27:51 (1588): wrapper (7.9.26016): starting
15:27:51 (1588): 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
15:27:53 (1588): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:27:53 (1588): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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
16:03:56 (1588): C:/Windows/system32/cmd.exe exited; CPU time 2184.765625
16:03:56 (1588): app exit status: 0x16
16:03:56 (1588): 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: 33199617 bytes.
Dumping objects ->
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835519} normal block at 0x0000018B001D8020, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835508} normal block at 0x0000018B001D8800, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835497} normal block at 0x0000018B001D8170, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835486} normal block at 0x0000018B7E2C4B40, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835455} normal block at 0x0000018B001E4D40, 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) : {3835442} normal block at 0x0000018B7E2BDB80, 8 bytes long.
Data: < $~‹ > 00 00 24 7E 8B 01 00 00
{3833967} normal block at 0x0000018B7E2BD180, 8 bytes long.
Data: <`r ‹ > 60 72 1D 00 8B 01 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000018B7E2B1250, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000018B7E2B2180, 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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{298} normal block at 0x0000018B7E2C56D0, 16 bytes long.
Data: < f,~‹ > 20 66 2C 7E 8B 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000018B7E2C0890, 32 bytes long.
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{295} normal block at 0x0000018B7E2C58B0, 16 bytes long.
Data: <Ðe,~‹ > D0 65 2C 7E 8B 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000018B7E2C5F40, 16 bytes long.
Data: <¨e,~‹ > A8 65 2C 7E 8B 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000018B7E2C5FE0, 16 bytes long.
Data: < e,~‹ > 80 65 2C 7E 8B 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000018B7E2C4C90, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x0000018B7E2C5D60, 16 bytes long.
Data: <X +~‹ > 58 08 2B 7E 8B 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000018B7E2C0B90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x0000018B7E2C6080, 16 bytes long.
Data: <0 +~‹ > 30 08 2B 7E 8B 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000018B7E2C5810, 16 bytes long.
Data: < +~‹ > 08 08 2B 7E 8B 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000018B7E2C5D10, 16 bytes long.
Data: <à +~‹ > E0 07 2B 7E 8B 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000018B7E2C55E0, 16 bytes long.
Data: <¸ +~‹ > B8 07 2B 7E 8B 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000018B7E2C5770, 16 bytes long.
Data: < +~‹ > 90 07 2B 7E 8B 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000018B7E2C5C70, 16 bytes long.
Data: <h +~‹ > 68 07 2B 7E 8B 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000018B7E2C0F50, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x0000018B7E2C53B0, 16 bytes long.
Data: <@ +~‹ > 40 07 2B 7E 8B 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000018B7E2B0740, 320 bytes long.
Data: <°S,~‹ P ,~‹ > B0 53 2C 7E 8B 01 00 00 50 0F 2C 7E 8B 01 00 00
{279} normal block at 0x0000018B7E2C5540, 16 bytes long.
Data: <`e,~‹ > 60 65 2C 7E 8B 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000018B7E2C5C20, 16 bytes long.
Data: <8e,~‹ > 38 65 2C 7E 8B 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000018B7E2C13D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x0000018B7E2C57C0, 16 bytes long.
Data: < e,~‹ > 10 65 2C 7E 8B 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000018B7E2C0EF0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x0000018B7E2C5EA0, 16 bytes long.
Data: <Xd,~‹ > 58 64 2C 7E 8B 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000018B7E2C61C0, 16 bytes long.
Data: <0d,~‹ > 30 64 2C 7E 8B 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000018B7E2C59A0, 16 bytes long.
Data: < d,~‹ > 08 64 2C 7E 8B 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000018B7E2C5DB0, 16 bytes long.
Data: <àc,~‹ > E0 63 2C 7E 8B 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000018B7E2C5B30, 16 bytes long.
Data: <¸c,~‹ > B8 63 2C 7E 8B 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000018B7E2C5BD0, 16 bytes long.
Data: < c,~‹ > 90 63 2C 7E 8B 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000018B7E2C5360, 16 bytes long.
Data: < I,~‹ > 80 49 2C 7E 8B 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000018B7E2C4980, 40 bytes long.
Data: <`S,~‹ @M ‹ > 60 53 2C 7E 8B 01 00 00 40 4D 1E 00 8B 01 00 00
{265} normal block at 0x0000018B7E2C6170, 16 bytes long.
Data: <pc,~‹ > 70 63 2C 7E 8B 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000018B7E2C5AE0, 16 bytes long.
Data: <Hc,~‹ > 48 63 2C 7E 8B 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000018B7E2C0DD0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x0000018B7E2C62B0, 16 bytes long.
Data: < c,~‹ > 20 63 2C 7E 8B 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000018B7E2C6320, 992 bytes long.
Data: <°b,~‹ Ð ,~‹ > B0 62 2C 7E 8B 01 00 00 D0 0D 2C 7E 8B 01 00 00
{97} normal block at 0x0000018B7E2C0D70, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x0000018B7E2BD9A0, 16 bytes long.
Data: < M,~‹ > 00 4D 2C 7E 8B 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000018B7E2C4D00, 40 bytes long.
Data: < Ù+~‹ p ,~‹ > A0 D9 2B 7E 8B 01 00 00 70 0D 2C 7E 8B 01 00 00
{74} normal block at 0x0000018B7E2BD130, 16 bytes long.
Data: < êß–ö > 80 EA DF 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000018B7E2BD860, 16 bytes long.
Data: <@éß–ö > 40 E9 DF 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000018B7E2BCFA0, 16 bytes long.
Data: <øWÜ–ö > F8 57 DC 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000018B7E2BD810, 16 bytes long.
Data: <ØWÜ–ö > D8 57 DC 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000018B7E2BD6D0, 16 bytes long.
Data: <P Ü–ö > 50 04 DC 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000018B7E2BD0E0, 16 bytes long.
Data: <0 Ü–ö > 30 04 DC 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000018B7E2BD310, 16 bytes long.
Data: <à Ü–ö > E0 02 DC 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000018B7E2BD400, 16 bytes long.
Data: < Ü–ö > 10 04 DC 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000018B7E2BD900, 16 bytes long.
Data: <p Ü–ö > 70 04 DC 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000018B7E2BD5E0, 16 bytes long.
Data: < ÀÚ–ö > 18 C0 DA 96 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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