Task 38644206
| Name | shp2_A07_A06_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0486_1 |
| Workunit | 31589618 |
| Created | 8 May 2026, 7:36:14 UTC |
| Sent | 8 May 2026, 7:36:18 UTC |
| Report deadline | 13 May 2026, 7:36:18 UTC |
| Received | 8 May 2026, 7:49:28 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 628418 |
| Run time | 7 min 34 sec |
| CPU time | 6 min 29 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,336.66 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 727.87 MB |
| Peak swap size | 9.98 GB |
| Peak disk usage | 2.81 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>
08:40:57 (15972): wrapper (7.9.26016): starting
08:40:57 (15972): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A06_0.pdb
QB_A07_A06_0.xml
QB_A07_A06.inpcrd
QB_A07_A06_input.yaml
QB_A07_A06.pdb
QB_A07_A06.prmtop
QB_A07_A06_sys.xml
run.bat
run.sh
08:40:59 (15972): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:40:59 (15972): 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 'D:\BOINC_DATA\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 'D:\BOINC_DATA\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 "D:\BOINC_DATA\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC_DATA\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
08:47:30 (15972): C:/Windows/system32/cmd.exe exited; CPU time 389.453125
08:47:30 (15972): app exit status: 0x16
08:47:30 (15972): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 5378141 bytes.
Dumping objects ->
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{3835236} normal block at 0x0000019022BB6050, 32 bytes long.
Data: <HOME=D:\BOINC_DA> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41
{3835225} normal block at 0x0000019022BB5FF0, 32 bytes long.
Data: <TMP=D:\BOINC_DAT> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 54
{3835214} normal block at 0x0000019022BB5F30, 32 bytes long.
Data: <TEMP=D:\BOINC_DA> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41
{3835203} normal block at 0x0000019022BB64D0, 32 bytes long.
Data: <TMPDIR=D:\BOINC_> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5F
{3835172} normal block at 0x0000019022A41640, 48 bytes long.
Data: <PATH=D:\BOINC_DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41
{3835161} normal block at 0x0000019022B54E30, 180 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) : {3835158} normal block at 0x0000019020E56CC0, 8 bytes long.
Data: < á > 00 00 E1 20 90 01 00 00
{3834561} normal block at 0x0000019022B55010, 180 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 0x0000019020E57350, 8 bytes long.
Data: <P¶»" > 50 B6 BB 22 90 01 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000019020E61DD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000019020E4B070, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x0000019020E62F50, 16 bytes long.
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Data: < Aæ > 20 41 E6 20 90 01 00 00 00 00 00 00 00 00 00 00
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Data: < @æ > 80 40 E6 20 90 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000019020E5D7D0, 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 0x0000019020E63220, 16 bytes long.
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{289} normal block at 0x0000019020E5B9F0, 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 0x0000019020E62E60, 16 bytes long.
Data: <`aä > 60 61 E4 20 90 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000019020E63B80, 16 bytes long.
Data: <8aä > 38 61 E4 20 90 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000019020E63810, 16 bytes long.
Data: < aä > 10 61 E4 20 90 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000019020E639F0, 16 bytes long.
Data: <è`ä > E8 60 E4 20 90 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000019020E63680, 16 bytes long.
Data: <À`ä > C0 60 E4 20 90 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000019020E630E0, 16 bytes long.
Data: < `ä > 98 60 E4 20 90 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000019020E5BFF0, 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 0x0000019020E636D0, 16 bytes long.
Data: <p`ä > 70 60 E4 20 90 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000019020E46070, 320 bytes long.
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Data: <`@æ > 60 40 E6 20 90 01 00 00 00 00 00 00 00 00 00 00
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Data: <8@æ > 38 40 E6 20 90 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000019020E5BAB0, 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 0x0000019020E63DB0, 16 bytes long.
Data: < @æ > 10 40 E6 20 90 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000019020E5BC30, 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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{272} normal block at 0x0000019020E639A0, 16 bytes long.
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{271} normal block at 0x0000019020E63CC0, 16 bytes long.
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Data: <à>æ > E0 3E E6 20 90 01 00 00 00 00 00 00 00 00 00 00
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{265} normal block at 0x0000019020E5DAE0, 40 bytes long.
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{264} normal block at 0x0000019020E63450, 16 bytes long.
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{263} normal block at 0x0000019020E635E0, 16 bytes long.
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{262} normal block at 0x0000019020E5C410, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
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Data: < >æ > 20 3E E6 20 90 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000019020E63E20, 992 bytes long.
Data: <@5æ Äå > 40 35 E6 20 90 01 00 00 10 C4 E5 20 90 01 00 00
{96} normal block at 0x0000019020E5C290, 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 0x0000019020E57030, 16 bytes long.
Data: < Ùå > 90 D9 E5 20 90 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x0000019020E5D990, 40 bytes long.
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{73} normal block at 0x0000019020E56BD0, 16 bytes long.
Data: < êQÖ÷ > 80 EA 51 D6 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000019020E57440, 16 bytes long.
Data: <@éQÖ÷ > 40 E9 51 D6 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000019020E57120, 16 bytes long.
Data: <øWNÖ÷ > F8 57 4E D6 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000019020E56B80, 16 bytes long.
Data: <ØWNÖ÷ > D8 57 4E D6 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000019020E56C70, 16 bytes long.
Data: <P NÖ÷ > 50 04 4E D6 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000019020E57580, 16 bytes long.
Data: <0 NÖ÷ > 30 04 4E D6 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000019020E56B30, 16 bytes long.
Data: <à NÖ÷ > E0 02 4E D6 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000019020E56F40, 16 bytes long.
Data: < NÖ÷ > 10 04 4E D6 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000019020E56E50, 16 bytes long.
Data: <p NÖ÷ > 70 04 4E D6 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000019020E570D0, 16 bytes long.
Data: < ÀLÖ÷ > 18 C0 4C D6 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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