Task 38644588
| Name | shp2_A20_A10_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9366_4 |
| Workunit | 31589694 |
| Created | 8 May 2026, 23:39:12 UTC |
| Sent | 8 May 2026, 23:39:14 UTC |
| Report deadline | 13 May 2026, 23:39:14 UTC |
| Received | 8 May 2026, 23:58:43 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 642213 |
| Run time | 5 min 46 sec |
| CPU time | 4 min 44 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 6,952.31 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 718.76 MB |
| Peak swap size | 5.45 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
18:51:24 (4588): wrapper (7.9.26016): starting
18:51:24 (4588): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A10_0.pdb
QB_A20_A10_0.xml
QB_A20_A10.inpcrd
QB_A20_A10_input.yaml
QB_A20_A10.pdb
QB_A20_A10.prmtop
QB_A20_A10_sys.xml
run.bat
run.sh
18:51:41 (4588): Library/usr/bin/tar.exe exited; CPU time 0.156250
18:51:41 (4588): 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\12\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\12\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\12\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\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\12\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\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
18:56:47 (4588): C:/Windows/system32/cmd.exe exited; CPU time 284.234375
18:56:47 (4588): app exit status: 0x16
18:56:47 (4588): 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: 4785475 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
{3835299} normal block at 0x0000021CA16D4BF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835288} normal block at 0x0000021CA16D4640, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835277} normal block at 0x0000021CA16D45D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835266} normal block at 0x0000021CA16D4B80, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835235} normal block at 0x0000021CA32A5C40, 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) : {3835222} normal block at 0x0000021CA16CCEE0, 8 bytes long.
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{3833943} normal block at 0x0000021CA16CD7F0, 8 bytes long.
Data: <@Õk¡ > 40 D5 6B A1 1C 02 00 00
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x0000021CA16C10B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000021CA16C1870, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{287} normal block at 0x0000021CA16D5FF0, 16 bytes long.
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{286} normal block at 0x0000021CA16D55A0, 16 bytes long.
Data: < dm¡ > A0 64 6D A1 1C 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000021CA16D0530, 32 bytes long.
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{284} normal block at 0x0000021CA16D5B40, 16 bytes long.
Data: <xdm¡ > 78 64 6D A1 1C 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000021CA16D6040, 16 bytes long.
Data: <Pdm¡ > 50 64 6D A1 1C 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000021CA16D5AF0, 16 bytes long.
Data: <(dm¡ > 28 64 6D A1 1C 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000021CA16D5FA0, 16 bytes long.
Data: < dm¡ > 00 64 6D A1 1C 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000021CA16D4870, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{279} normal block at 0x0000021CA16D5AA0, 16 bytes long.
Data: <x l¡ > 78 05 6C A1 1C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000021CA16D0A70, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{277} normal block at 0x0000021CA16D5780, 16 bytes long.
Data: <P l¡ > 50 05 6C A1 1C 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000021CA16D5F00, 16 bytes long.
Data: <( l¡ > 28 05 6C A1 1C 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000021CA16D5550, 16 bytes long.
Data: < l¡ > 00 05 6C A1 1C 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000021CA16D5960, 16 bytes long.
Data: <Ø l¡ > D8 04 6C A1 1C 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000021CA16D5500, 16 bytes long.
Data: <° l¡ > B0 04 6C A1 1C 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000021CA16D5280, 16 bytes long.
Data: < l¡ > 88 04 6C A1 1C 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000021CA16D0290, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{269} normal block at 0x0000021CA16D5DC0, 16 bytes long.
Data: <` l¡ > 60 04 6C A1 1C 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000021CA16C0460, 320 bytes long.
Data: <À]m¡ m¡ > C0 5D 6D A1 1C 02 00 00 90 02 6D A1 1C 02 00 00
{267} normal block at 0x0000021CA16D5CD0, 16 bytes long.
Data: <àcm¡ > E0 63 6D A1 1C 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000021CA16D5460, 16 bytes long.
Data: <¸cm¡ > B8 63 6D A1 1C 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000021CA16D0590, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{264} normal block at 0x0000021CA16D51E0, 16 bytes long.
Data: < cm¡ > 90 63 6D A1 1C 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000021CA16D10D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{262} normal block at 0x0000021CA16D5EB0, 16 bytes long.
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{261} normal block at 0x0000021CA16D54B0, 16 bytes long.
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{260} normal block at 0x0000021CA16D6090, 16 bytes long.
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{259} normal block at 0x0000021CA16D5A50, 16 bytes long.
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{258} normal block at 0x0000021CA16D5730, 16 bytes long.
Data: <8bm¡ > 38 62 6D A1 1C 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000021CA16D5D70, 16 bytes long.
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{255} normal block at 0x0000021CA16D56E0, 16 bytes long.
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{254} normal block at 0x0000021CA16D4A30, 40 bytes long.
Data: <àVm¡ @\*£ > E0 56 6D A1 1C 02 00 00 40 5C 2A A3 1C 02 00 00
{253} normal block at 0x0000021CA16D5E10, 16 bytes long.
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{252} normal block at 0x0000021CA16D5D20, 16 bytes long.
Data: <Èam¡ > C8 61 6D A1 1C 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x0000021CA16D0410, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{250} normal block at 0x0000021CA16D5C80, 16 bytes long.
Data: < am¡ > A0 61 6D A1 1C 02 00 00 00 00 00 00 00 00 00 00
{249} normal block at 0x0000021CA16D61A0, 992 bytes long.
Data: < \m¡ m¡ > 80 5C 6D A1 1C 02 00 00 10 04 6D A1 1C 02 00 00
{85} normal block at 0x0000021CA16D0B30, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{84} normal block at 0x0000021CA16CD660, 16 bytes long.
Data: <Àâk¡ > C0 E2 6B A1 1C 02 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x0000021CA16BE2C0, 40 bytes long.
Data: <`Öl¡ 0 m¡ > 60 D6 6C A1 1C 02 00 00 30 0B 6D A1 1C 02 00 00
{62} normal block at 0x0000021CA16CD5C0, 16 bytes long.
Data: < êP®÷ > 80 EA 50 AE F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000021CA16CCD00, 16 bytes long.
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{60} normal block at 0x0000021CA16CD6B0, 16 bytes long.
Data: <øWM®÷ > F8 57 4D AE F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000021CA16CD340, 16 bytes long.
Data: <ØWM®÷ > D8 57 4D AE F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000021CA16CD4D0, 16 bytes long.
Data: <P M®÷ > 50 04 4D AE F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000021CA16CD200, 16 bytes long.
Data: <0 M®÷ > 30 04 4D AE F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000021CA16CD840, 16 bytes long.
Data: <à M®÷ > E0 02 4D AE F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000021CA16CD570, 16 bytes long.
Data: < M®÷ > 10 04 4D AE F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000021CA16CD610, 16 bytes long.
Data: <p M®÷ > 70 04 4D AE F7 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x0000021CA16CD480, 16 bytes long.
Data: < ÀK®÷ > 18 C0 4B AE F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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