Task 38645144
| Name | shp2_A04_A02_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0890_8 |
| Workunit | 31589605 |
| Created | 13 May 2026, 6:12:01 UTC |
| Sent | 13 May 2026, 6:12:07 UTC |
| Report deadline | 18 May 2026, 6:12:07 UTC |
| Received | 13 May 2026, 9:28:52 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 641165 |
| Run time | 3 hours 12 min 42 sec |
| CPU time | 2 hours 46 min 44 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 82,583.75 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 908.13 MB |
| Peak swap size | 10.43 GB |
| Peak disk usage | 3.13 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>
02:14:55 (27548): wrapper (7.9.26016): starting
02:14:55 (27548): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A02_0.pdb
QB_A04_A02_0.xml
QB_A04_A02.inpcrd
QB_A04_A02_input.yaml
QB_A04_A02.pdb
QB_A04_A02.prmtop
QB_A04_A02_sys.xml
run.bat
run.sh
02:14:57 (27548): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:14:57 (27548): 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
05:26:48 (27548): C:/Windows/system32/cmd.exe exited; CPU time 10004.921875
05:26:48 (27548): app exit status: 0x16
05:26:48 (27548): 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: 224246141 bytes.
Dumping objects ->
{3835211} normal block at 0x0000023206CC0990, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835200} normal block at 0x0000023206CC0FB0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835189} normal block at 0x0000023206CC1250, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835178} normal block at 0x0000023206CC1020, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835167} normal block at 0x0000023206CC0B50, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835136} normal block at 0x0000023206DB85A0, 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) : {3835123} normal block at 0x000002320502E390, 8 bytes long.
Data: < ý 2 > 00 00 FD 04 32 02 00 00
{3833965} normal block at 0x000002320502EA70, 8 bytes long.
Data: < êÌ 2 > 90 EA CC 06 32 02 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002320502C850, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x00000232050250E0, 80 bytes long.
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{298} normal block at 0x00000232050398F0, 16 bytes long.
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{292} normal block at 0x000002320503A4D0, 16 bytes long.
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Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000002320503A750, 16 bytes long.
Data: < 1 2 > 88 31 02 05 32 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000023205033A10, 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 0x0000023205039EE0, 16 bytes long.
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{286} normal block at 0x0000023205039CB0, 16 bytes long.
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{285} normal block at 0x000002320503A700, 16 bytes long.
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{284} normal block at 0x000002320503A6B0, 16 bytes long.
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{283} normal block at 0x000002320503A1B0, 16 bytes long.
Data: <À0 2 > C0 30 02 05 32 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002320503A660, 16 bytes long.
Data: < 0 2 > 98 30 02 05 32 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023205033470, 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 0x0000023205039990, 16 bytes long.
Data: <p0 2 > 70 30 02 05 32 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000023205023070, 320 bytes long.
Data: < 2 p4 2 > 90 99 03 05 32 02 00 00 70 34 03 05 32 02 00 00
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{277} normal block at 0x000002320503A2F0, 16 bytes long.
Data: <(ª 2 > 28 AA 03 05 32 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000023205033410, 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 0x0000023205039E90, 16 bytes long.
Data: < ª 2 > 00 AA 03 05 32 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000232050339B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x0000023205039850, 16 bytes long.
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{272} normal block at 0x000002320503A110, 16 bytes long.
Data: < © 2 > 20 A9 03 05 32 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000023205039E40, 16 bytes long.
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{269} normal block at 0x0000023205039C10, 16 bytes long.
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{268} normal block at 0x0000023205039DA0, 16 bytes long.
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{266} normal block at 0x000002320503A430, 16 bytes long.
Data: <àT 2 > E0 54 03 05 32 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000232050354E0, 40 bytes long.
Data: <0¤ 2  …Û 2 > 30 A4 03 05 32 02 00 00 A0 85 DB 06 32 02 00 00
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{263} normal block at 0x0000023205039D50, 16 bytes long.
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{262} normal block at 0x0000023205033830, 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 0x000002320503A020, 16 bytes long.
Data: < ¨ 2 > 10 A8 03 05 32 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002320503A810, 992 bytes long.
Data: <   2 08 2 > 20 A0 03 05 32 02 00 00 30 38 03 05 32 02 00 00
{96} normal block at 0x0000023205033B30, 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 0x000002320502EA20, 16 bytes long.
Data: < W 2 > 10 57 03 05 32 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x0000023205035710, 40 bytes long.
Data: < ê 2 0; 2 > 20 EA 02 05 32 02 00 00 30 3B 03 05 32 02 00 00
{73} normal block at 0x000002320502E9D0, 16 bytes long.
Data: < êrrö > 80 EA 72 72 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002320502E2F0, 16 bytes long.
Data: <@érrö > 40 E9 72 72 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002320502E070, 16 bytes long.
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{70} normal block at 0x000002320502EAC0, 16 bytes long.
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{69} normal block at 0x000002320502DF80, 16 bytes long.
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{67} normal block at 0x000002320502E930, 16 bytes long.
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{66} normal block at 0x000002320502E430, 16 bytes long.
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{65} normal block at 0x000002320502E7F0, 16 bytes long.
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{64} normal block at 0x000002320502DEE0, 16 bytes long.
Data: < Àmrö > 18 C0 6D 72 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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