Task 38644109
| Name | shp2_A26_A19_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2569_1 |
| Workunit | 31589768 |
| Created | 8 May 2026, 4:28:07 UTC |
| Sent | 8 May 2026, 4:28:08 UTC |
| Report deadline | 13 May 2026, 4:28:08 UTC |
| Received | 8 May 2026, 9:21:08 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 472232 |
| Run time | 4 hours 51 min 19 sec |
| CPU time | 4 hours 50 min 50 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 4,701.12 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 907.87 MB |
| Peak swap size | 3.94 GB |
| Peak disk usage | 3.53 GB |
Stderr output
<core_client_version>7.16.5</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
23:30:49 (27640): wrapper (7.9.26016): starting
23:30:49 (27640): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A19_0.pdb
QB_A26_A19_0.xml
QB_A26_A19.inpcrd
QB_A26_A19_input.yaml
QB_A26_A19.pdb
QB_A26_A19.prmtop
QB_A26_A19_sys.xml
run.bat
run.sh
23:30:51 (27640): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:30:51 (27640): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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
04:19:45 (27640): C:/Windows/system32/cmd.exe exited; CPU time 17450.359375
04:19:45 (27640): app exit status: 0x16
04:19:45 (27640): called boinc_finish(195)
0 bytes in 0 Free Blocks.
426 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 258509502 bytes.
Dumping objects ->
{3835279} normal block at 0x000001B93A921870, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835268} normal block at 0x000001B93A921090, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835257} normal block at 0x000001B93A9211E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835246} normal block at 0x000001B93A921950, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835235} normal block at 0x000001B93A920ED0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835204} normal block at 0x000001B93A9CBE40, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835193} normal block at 0x000001B93A9CD6B0, 85 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) : {3835190} normal block at 0x000001B938F26D20, 8 bytes long.
Data: < ï8¹ > 00 00 EF 38 B9 01 00 00
{3834550} normal block at 0x000001B93A9CCC10, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833955} normal block at 0x000001B938F26E10, 8 bytes long.
Data: < «:¹ > 00 88 AB 3A B9 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001B938F30C50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B938F2D630, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000001B938F32000, 16 bytes long.
Data: <XAó8¹ > 58 41 F3 38 B9 01 00 00 00 00 00 00 00 00 00 00
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Data: <0Aó8¹ > 30 41 F3 38 B9 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B938F2C870, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
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Data: < Aó8¹ > 08 41 F3 38 B9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B938F31C90, 16 bytes long.
Data: <à@ó8¹ > E0 40 F3 38 B9 01 00 00 00 00 00 00 00 00 00 00
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Data: <¸@ó8¹ > B8 40 F3 38 B9 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B938F32460, 16 bytes long.
Data: < @ó8¹ > 90 40 F3 38 B9 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B938F2DF70, 48 bytes long.
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{285} normal block at 0x000001B938F31D80, 16 bytes long.
Data: < bñ8¹ > 18 62 F1 38 B9 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B938F2BAF0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000001B938F31BF0, 16 bytes long.
Data: <ðañ8¹ > F0 61 F1 38 B9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B938F31CE0, 16 bytes long.
Data: <Èañ8¹ > C8 61 F1 38 B9 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B938F32690, 16 bytes long.
Data: < añ8¹ > A0 61 F1 38 B9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B938F31BA0, 16 bytes long.
Data: <xañ8¹ > 78 61 F1 38 B9 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B938F31B50, 16 bytes long.
Data: <Pañ8¹ > 50 61 F1 38 B9 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B938F329B0, 16 bytes long.
Data: <(añ8¹ > 28 61 F1 38 B9 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B938F2BC10, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000001B938F321E0, 16 bytes long.
Data: < añ8¹ > 00 61 F1 38 B9 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B938F16100, 320 bytes long.
Data: <à!ó8¹ ¼ò8¹ > E0 21 F3 38 B9 01 00 00 10 BC F2 38 B9 01 00 00
{273} normal block at 0x000001B938F32960, 16 bytes long.
Data: <p@ó8¹ > 70 40 F3 38 B9 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B938F32910, 16 bytes long.
Data: <H@ó8¹ > 48 40 F3 38 B9 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B938F2C090, 32 bytes long.
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Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000001B938F325F0, 16 bytes long.
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{267} normal block at 0x000001B938F32320, 16 bytes long.
Data: <@?ó8¹ > 40 3F F3 38 B9 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B938F322D0, 16 bytes long.
Data: < ?ó8¹ > 18 3F F3 38 B9 01 00 00 00 00 00 00 00 00 00 00
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{263} normal block at 0x000001B938F325A0, 16 bytes long.
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{261} normal block at 0x000001B938F31F10, 16 bytes long.
Data: < âò8¹ > 80 E2 F2 38 B9 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B938F2E280, 40 bytes long.
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{257} normal block at 0x000001B938F2BBB0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000001B938F32820, 16 bytes long.
Data: <0>ó8¹ > 30 3E F3 38 B9 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001B938F33E30, 992 bytes long.
Data: < (ó8¹ °»ò8¹ > 20 28 F3 38 B9 01 00 00 B0 BB F2 38 B9 01 00 00
{91} normal block at 0x000001B938F2BDF0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000001B938F27090, 16 bytes long.
Data: <°Ýò8¹ > B0 DD F2 38 B9 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001B938F2DDB0, 40 bytes long.
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{68} normal block at 0x000001B938F26C30, 16 bytes long.
Data: < ên?ö > 80 EA 6E 3F F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B938F275E0, 16 bytes long.
Data: <@én?ö > 40 E9 6E 3F F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B938F27860, 16 bytes long.
Data: <øWk?ö > F8 57 6B 3F F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B938F274A0, 16 bytes long.
Data: <ØWk?ö > D8 57 6B 3F F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B938F27AE0, 16 bytes long.
Data: <P k?ö > 50 04 6B 3F F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B938F27720, 16 bytes long.
Data: <0 k?ö > 30 04 6B 3F F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B938F27450, 16 bytes long.
Data: <à k?ö > E0 02 6B 3F F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B938F27B30, 16 bytes long.
Data: < k?ö > 10 04 6B 3F F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001B938F27270, 16 bytes long.
Data: <p k?ö > 70 04 6B 3F F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001B938F26DC0, 16 bytes long.
Data: < Ài?ö > 18 C0 69 3F F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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