Task 38643523
| Name | shp2_A08_A13_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5584_3 |
| Workunit | 31589633 |
| Created | 7 May 2026, 15:17:49 UTC |
| Sent | 7 May 2026, 15:17:58 UTC |
| Report deadline | 12 May 2026, 15:17:58 UTC |
| Received | 7 May 2026, 15:25:13 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 562713 |
| Run time | 5 min 21 sec |
| CPU time | 1 min 17 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 18,098.31 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 703.61 MB |
| Peak swap size | 3.23 GB |
| Peak disk usage | 3.85 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>
09:22:07 (10924): wrapper (7.9.26016): starting
09:22:07 (10924): 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
09:22:10 (10924): Library/usr/bin/tar.exe exited; CPU time 0.031250
09:22:10 (10924): 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\6\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\6\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\6\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\6\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\6\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\6\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
09:24:02 (10924): C:/Windows/system32/cmd.exe exited; CPU time 77.140625
09:24:02 (10924): app exit status: 0x16
09:24:02 (10924): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 930981 bytes.
Dumping objects ->
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{3835565} normal block at 0x0000023EB09B6AB0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835554} normal block at 0x0000023EB09B6C70, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835543} normal block at 0x0000023EB09B67A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835532} normal block at 0x0000023EB09B63B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835501} normal block at 0x0000023EB2474720, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835490} normal block at 0x0000023EB0993CD0, 235 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) : {3835487} normal block at 0x0000023EB0987EB0, 8 bytes long.
Data: < ”°> > 00 00 94 B0 3E 02 00 00
{3834702} normal block at 0x0000023EB0993350, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833945} normal block at 0x0000023EB0987780, 8 bytes long.
Data: <À M²> > C0 14 4D B2 3E 02 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000023EB0990B30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000023EB097AE30, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x0000023EB0991D00, 16 bytes long.
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Data: <PA °> > 50 41 99 B0 3E 02 00 00 00 00 00 00 00 00 00 00
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{285} normal block at 0x0000023EB0992340, 16 bytes long.
Data: <(A °> > 28 41 99 B0 3E 02 00 00 00 00 00 00 00 00 00 00
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Data: < A °> > 00 41 99 B0 3E 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000023EB0992750, 16 bytes long.
Data: <Ø@ °> > D8 40 99 B0 3E 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000023EB0992200, 16 bytes long.
Data: <°@ °> > B0 40 99 B0 3E 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023EB098BD70, 48 bytes long.
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{280} normal block at 0x0000023EB0992480, 16 bytes long.
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{279} normal block at 0x0000023EB098D000, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x0000023EB0992700, 16 bytes long.
Data: <ÀÈ—°> > C0 C8 97 B0 3E 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000023EB0992840, 16 bytes long.
Data: < È—°> > 98 C8 97 B0 3E 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000023EB09926B0, 16 bytes long.
Data: <pÈ—°> > 70 C8 97 B0 3E 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000023EB09922F0, 16 bytes long.
Data: <HÈ—°> > 48 C8 97 B0 3E 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023EB09921B0, 16 bytes long.
Data: < È—°> > 20 C8 97 B0 3E 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000023EB0992110, 16 bytes long.
Data: <øÇ—°> > F8 C7 97 B0 3E 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000023EB098D360, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x0000023EB0992160, 16 bytes long.
Data: <ÐÇ—°> > D0 C7 97 B0 3E 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000023EB097C7D0, 320 bytes long.
Data: <`! °> `Ó °> > 60 21 99 B0 3E 02 00 00 60 D3 98 B0 3E 02 00 00
{268} normal block at 0x0000023EB0992020, 16 bytes long.
Data: < @ °> > 90 40 99 B0 3E 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023EB0991C10, 16 bytes long.
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{266} normal block at 0x0000023EB098D060, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x0000023EB09928E0, 16 bytes long.
Data: <@@ °> > 40 40 99 B0 3E 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023EB098D9C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x0000023EB09923E0, 16 bytes long.
Data: < ? °> > 88 3F 99 B0 3E 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000023EB0992660, 16 bytes long.
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{261} normal block at 0x0000023EB0991CB0, 16 bytes long.
Data: <8? °> > 38 3F 99 B0 3E 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000023EB0991FD0, 16 bytes long.
Data: < ? °> > 10 3F 99 B0 3E 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000023EB09927A0, 16 bytes long.
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{258} normal block at 0x0000023EB0991E90, 16 bytes long.
Data: <À> °> > C0 3E 99 B0 3E 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000023EB0992250, 16 bytes long.
Data: < À °> > 10 C0 98 B0 3E 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000023EB098C010, 40 bytes long.
Data: <P" °> GG²> > 50 22 99 B0 3E 02 00 00 20 47 47 B2 3E 02 00 00
{254} normal block at 0x0000023EB0991AD0, 16 bytes long.
Data: < > °> > A0 3E 99 B0 3E 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000023EB0991EE0, 16 bytes long.
Data: <x> °> > 78 3E 99 B0 3E 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000023EB098DD20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x0000023EB0992070, 16 bytes long.
Data: <P> °> > 50 3E 99 B0 3E 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x0000023EB0993E50, 992 bytes long.
Data: <p °> Ý °> > 70 20 99 B0 3E 02 00 00 20 DD 98 B0 3E 02 00 00
{86} normal block at 0x0000023EB098DD80, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x0000023EB0987CD0, 16 bytes long.
Data: <ðÀ °> > F0 C0 98 B0 3E 02 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x0000023EB098C0F0, 40 bytes long.
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{63} normal block at 0x0000023EB0987370, 16 bytes long.
Data: < êµd÷ > 80 EA B5 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000023EB0987410, 16 bytes long.
Data: <@éµd÷ > 40 E9 B5 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000023EB0987050, 16 bytes long.
Data: <øW²d÷ > F8 57 B2 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000023EB0987C30, 16 bytes long.
Data: <ØW²d÷ > D8 57 B2 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000023EB0987730, 16 bytes long.
Data: <P ²d÷ > 50 04 B2 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000023EB0987190, 16 bytes long.
Data: <0 ²d÷ > 30 04 B2 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000023EB09870F0, 16 bytes long.
Data: <à ²d÷ > E0 02 B2 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000023EB0987140, 16 bytes long.
Data: < ²d÷ > 10 04 B2 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000023EB0987690, 16 bytes long.
Data: <p ²d÷ > 70 04 B2 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000023EB0987B40, 16 bytes long.
Data: < À°d÷ > 18 C0 B0 64 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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