Task 38643009
| Name | shp2_A08_A13_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9948_0 |
| Workunit | 31589630 |
| Created | 7 May 2026, 10:36:24 UTC |
| Sent | 7 May 2026, 10:36:26 UTC |
| Report deadline | 12 May 2026, 10:36:26 UTC |
| Received | 7 May 2026, 17:51:01 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 614877 |
| Run time | 23 min 5 sec |
| CPU time | 21 min 5 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 22,722.47 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 742.75 MB |
| Peak swap size | 3.98 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
19:27:52 (13484): wrapper (7.9.26016): starting
19:27:52 (13484): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A13_0.pdb
QB_A08_A13_0.xml
QB_A08_A13.inpcrd
QB_A08_A13_input.yaml
QB_A08_A13.pdb
QB_A08_A13.prmtop
QB_A08_A13_sys.xml
run.bat
run.sh
19:27:54 (13484): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:27:54 (13484): 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:\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 'D:\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 "D:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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 "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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
19:49:44 (13484): C:/Windows/system32/cmd.exe exited; CPU time 1265.203125
19:49:44 (13484): app exit status: 0x16
19:49:44 (13484): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 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: 17531171 bytes.
Dumping objects ->
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{3835336} normal block at 0x000002822B714AF0, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835325} normal block at 0x000002822B714A80, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835314} normal block at 0x000002822B7149A0, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835303} normal block at 0x000002822B714930, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835272} normal block at 0x000002822D316100, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835261} normal block at 0x000002822D32C5E0, 100 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) : {3835258} normal block at 0x000002822B70DCF0, 8 bytes long.
Data: < Æ+‚ > 00 00 C6 2B 82 02 00 00
{3834596} normal block at 0x000002822D32D8A0, 100 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000002822B70D7A0, 8 bytes long.
Data: <P×o+‚ > 50 D7 6F 2B 82 02 00 00
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Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002822B7026E0, 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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{288} normal block at 0x000002822B714E70, 48 bytes long.
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{287} normal block at 0x000002822B7161F0, 16 bytes long.
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{286} normal block at 0x000002822B7114E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000002822B715F70, 16 bytes long.
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{283} normal block at 0x000002822B715FC0, 16 bytes long.
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{282} normal block at 0x000002822B715ED0, 16 bytes long.
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{281} normal block at 0x000002822B7157F0, 16 bytes long.
Data: <H q+‚ > 48 08 71 2B 82 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002822B716420, 16 bytes long.
Data: < q+‚ > 20 08 71 2B 82 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002822B715F20, 16 bytes long.
Data: <ø q+‚ > F8 07 71 2B 82 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002822B7111E0, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{277} normal block at 0x000002822B7163D0, 16 bytes long.
Data: <Ð q+‚ > D0 07 71 2B 82 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002822B7107D0, 320 bytes long.
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{275} normal block at 0x000002822B715E80, 16 bytes long.
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{274} normal block at 0x000002822B7161A0, 16 bytes long.
Data: <¨fq+‚ > A8 66 71 2B 82 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002822B711120, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000002822B716150, 16 bytes long.
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{271} normal block at 0x000002822B7113C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000002822B715700, 16 bytes long.
Data: <Èeq+‚ > C8 65 71 2B 82 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002822B715D90, 16 bytes long.
Data: < eq+‚ > A0 65 71 2B 82 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002822B716010, 16 bytes long.
Data: <xeq+‚ > 78 65 71 2B 82 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002822B715E30, 16 bytes long.
Data: <Peq+‚ > 50 65 71 2B 82 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002822B7157A0, 16 bytes long.
Data: <(eq+‚ > 28 65 71 2B 82 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002822B7156B0, 16 bytes long.
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{263} normal block at 0x000002822B715930, 16 bytes long.
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{262} normal block at 0x000002822B714BD0, 40 bytes long.
Data: <0Yq+‚ a1-‚ > 30 59 71 2B 82 02 00 00 00 61 31 2D 82 02 00 00
{261} normal block at 0x000002822B715D40, 16 bytes long.
Data: <àdq+‚ > E0 64 71 2B 82 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002822B715660, 16 bytes long.
Data: <¸dq+‚ > B8 64 71 2B 82 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002822B711480, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000002822B715980, 16 bytes long.
Data: < dq+‚ > 90 64 71 2B 82 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002822B716490, 992 bytes long.
Data: < Yq+‚ q+‚ > 80 59 71 2B 82 02 00 00 80 14 71 2B 82 02 00 00
{93} normal block at 0x000002822B711060, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000002822B70D750, 16 bytes long.
Data: <Ðäo+‚ > D0 E4 6F 2B 82 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002822B6FE4D0, 40 bytes long.
Data: <P×p+‚ ` q+‚ > 50 D7 70 2B 82 02 00 00 60 10 71 2B 82 02 00 00
{70} normal block at 0x000002822B70DFC0, 16 bytes long.
Data: < êáy÷ > 80 EA E1 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002822B70D9D0, 16 bytes long.
Data: <@éáy÷ > 40 E9 E1 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002822B70DC50, 16 bytes long.
Data: <øWÞy÷ > F8 57 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002822B70D6B0, 16 bytes long.
Data: <ØWÞy÷ > D8 57 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002822B70DCA0, 16 bytes long.
Data: <P Þy÷ > 50 04 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002822B70D890, 16 bytes long.
Data: <0 Þy÷ > 30 04 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002822B70D200, 16 bytes long.
Data: <à Þy÷ > E0 02 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002822B70D390, 16 bytes long.
Data: < Þy÷ > 10 04 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002822B70DDE0, 16 bytes long.
Data: <p Þy÷ > 70 04 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002822B70DED0, 16 bytes long.
Data: < ÀÜy÷ > 18 C0 DC 79 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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