Task 38643117
| Name | shp2_A21_A07_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5540_0 |
| Workunit | 31589733 |
| Created | 7 May 2026, 10:46:25 UTC |
| Sent | 7 May 2026, 10:46:45 UTC |
| Report deadline | 12 May 2026, 10:46:45 UTC |
| Received | 7 May 2026, 10:58:53 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 618419 |
| Run time | 9 min |
| CPU time | 4 min 59 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 7,469.70 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 828.34 MB |
| Peak swap size | 5.37 GB |
| Peak disk usage | 3.33 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
05:50:57 (13884): wrapper (7.9.26016): starting
05:50:57 (13884): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A07_0.pdb
QB_A21_A07_0.xml
QB_A21_A07.inpcrd
QB_A21_A07_input.yaml
QB_A21_A07.pdb
QB_A21_A07.prmtop
QB_A21_A07_sys.xml
run.bat
run.sh
05:51:00 (13884): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:51:00 (13884): 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\12\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\12\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\12\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\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\12\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\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
05:56:53 (13884): C:/Windows/system32/cmd.exe exited; CPU time 299.500000
05:56:53 (13884): app exit status: 0x16
05:56:53 (13884): 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: 6032719 bytes.
Dumping objects ->
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{3835504} normal block at 0x000001DD24514FF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835493} normal block at 0x000001DD24514F10, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835482} normal block at 0x000001DD245154C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835471} normal block at 0x000001DD24515450, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835440} normal block at 0x000001DD2611B5C0, 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) : {3835427} normal block at 0x000001DD2450E020, 8 bytes long.
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{3833963} normal block at 0x000001DD2450DC10, 8 bytes long.
Data: < ÙO$Ý > 80 D9 4F 24 DD 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001DD24511880, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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{291} normal block at 0x000001DD24516830, 16 bytes long.
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{290} normal block at 0x000001DD24514DC0, 48 bytes long.
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{289} normal block at 0x000001DD24515CF0, 16 bytes long.
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{288} normal block at 0x000001DD2450F3D0, 32 bytes long.
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{287} normal block at 0x000001DD245159D0, 16 bytes long.
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{285} normal block at 0x000001DD24515D90, 16 bytes long.
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{284} normal block at 0x000001DD24515CA0, 16 bytes long.
Data: <pôO$Ý > 70 F4 4F 24 DD 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001DD24515C50, 16 bytes long.
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{282} normal block at 0x000001DD245166F0, 16 bytes long.
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{281} normal block at 0x000001DD24516650, 16 bytes long.
Data: <øóO$Ý > F8 F3 4F 24 DD 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001DD2450FDF0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001DD24516240, 16 bytes long.
Data: <ÐóO$Ý > D0 F3 4F 24 DD 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001DD244FF3D0, 320 bytes long.
Data: <@bQ$Ý ðýP$Ý > 40 62 51 24 DD 01 00 00 F0 FD 50 24 DD 01 00 00
{277} normal block at 0x000001DD24515F20, 16 bytes long.
Data: <ÐkQ$Ý > D0 6B 51 24 DD 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001DD24516100, 16 bytes long.
Data: <¨kQ$Ý > A8 6B 51 24 DD 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001DD2450FBB0, 32 bytes long.
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{274} normal block at 0x000001DD245162E0, 16 bytes long.
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{273} normal block at 0x000001DD2450FF10, 32 bytes long.
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{272} normal block at 0x000001DD24516560, 16 bytes long.
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{271} normal block at 0x000001DD24515C00, 16 bytes long.
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{270} normal block at 0x000001DD24516510, 16 bytes long.
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{269} normal block at 0x000001DD24515B10, 16 bytes long.
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{268} normal block at 0x000001DD24516470, 16 bytes long.
Data: <(jQ$Ý > 28 6A 51 24 DD 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001DD24515AC0, 16 bytes long.
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{265} normal block at 0x000001DD24516920, 16 bytes long.
Data: < OQ$Ý > 80 4F 51 24 DD 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001DD24514F80, 40 bytes long.
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{263} normal block at 0x000001DD24516600, 16 bytes long.
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{262} normal block at 0x000001DD24515A70, 16 bytes long.
Data: <¸iQ$Ý > B8 69 51 24 DD 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001DD2450F850, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001DD24515A20, 16 bytes long.
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{259} normal block at 0x000001DD24516990, 992 bytes long.
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{95} normal block at 0x000001DD2450F1F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001DD2450E4D0, 16 bytes long.
Data: < îP$Ý > 20 EE 50 24 DD 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001DD2450EE20, 40 bytes long.
Data: <ÐäP$Ý ðñP$Ý > D0 E4 50 24 DD 01 00 00 F0 F1 50 24 DD 01 00 00
{72} normal block at 0x000001DD2450D990, 16 bytes long.
Data: < ꧛ö > 80 EA A7 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001DD2450D620, 16 bytes long.
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{70} normal block at 0x000001DD2450D6C0, 16 bytes long.
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{69} normal block at 0x000001DD2450E480, 16 bytes long.
Data: <ØW¤›ö > D8 57 A4 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001DD2450D670, 16 bytes long.
Data: <P ¤›ö > 50 04 A4 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001DD2450DBC0, 16 bytes long.
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{66} normal block at 0x000001DD2450DE90, 16 bytes long.
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{65} normal block at 0x000001DD2450D8F0, 16 bytes long.
Data: < ¤›ö > 10 04 A4 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001DD2450DFD0, 16 bytes long.
Data: <p ¤›ö > 70 04 A4 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001DD2450DEE0, 16 bytes long.
Data: < ˢݚ > 18 C0 A2 9B F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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