Task 38644476
| Name | shp2_A26_A17_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3233_5 |
| Workunit | 31589761 |
| Created | 8 May 2026, 18:04:14 UTC |
| Sent | 8 May 2026, 18:04:17 UTC |
| Report deadline | 13 May 2026, 18:04:17 UTC |
| Received | 8 May 2026, 18:40:52 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 646948 |
| Run time | 15 min 59 sec |
| CPU time | 13 min 38 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 7,189.36 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 881.05 MB |
| Peak swap size | 12.94 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
11:24:49 (140516): wrapper (7.9.26016): starting
11:24:49 (140516): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A17_0.pdb
QB_A26_A17_0.xml
QB_A26_A17.inpcrd
QB_A26_A17_input.yaml
QB_A26_A17.pdb
QB_A26_A17.prmtop
QB_A26_A17_sys.xml
run.bat
run.sh
11:24:52 (140516): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:24:52 (140516): 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\30\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\30\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\30\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\ProgramData\BOINC\slots\30\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\ProgramData\BOINC\slots\30\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\ProgramData\BOINC\slots\30\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\ProgramData\BOINC\slots\30\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\30\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\30\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\30\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\30\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
11:38:47 (140516): C:/Windows/system32/cmd.exe exited; CPU time 818.078125
11:38:47 (140516): app exit status: 0x16
11:38:47 (140516): 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: 17933453 bytes.
Dumping objects ->
{3835443} normal block at 0x000002231A84D9C0, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835432} normal block at 0x0000022318C64DA0, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835421} normal block at 0x0000022318C652E0, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835410} normal block at 0x0000022318C65270, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835399} normal block at 0x0000022318C64D30, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835368} normal block at 0x000002231A896520, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835355} normal block at 0x0000022318C5E2B0, 8 bytes long.
Data: < ¿ # > 00 00 BF 18 23 02 00 00
{3833963} normal block at 0x0000022318C5E530, 8 bytes long.
Data: <À8 # > C0 38 8F 1A 23 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000022318C61930, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000022318C56960, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x0000022318C65B90, 16 bytes long.
Data: <ØmÆ # > D8 6D C6 18 23 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000022318C65C80, 16 bytes long.
Data: <°mÆ # > B0 6D C6 18 23 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000022318C5F9A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x0000022318C65B40, 16 bytes long.
Data: < mÆ # > 88 6D C6 18 23 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000022318C66400, 16 bytes long.
Data: <`mÆ # > 60 6D C6 18 23 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000022318C66090, 16 bytes long.
Data: <8mÆ # > 38 6D C6 18 23 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000022318C663B0, 16 bytes long.
Data: < mÆ # > 10 6D C6 18 23 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000022318C64E80, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x0000022318C65BE0, 16 bytes long.
Data: <HñÄ # > 48 F1 C4 18 23 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000022318C5F340, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x0000022318C66900, 16 bytes long.
Data: < ñÄ # > 20 F1 C4 18 23 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000022318C66310, 16 bytes long.
Data: <øðÄ # > F8 F0 C4 18 23 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000022318C668B0, 16 bytes long.
Data: <ÐðÄ # > D0 F0 C4 18 23 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000022318C66270, 16 bytes long.
Data: <¨ðÄ # > A8 F0 C4 18 23 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022318C66810, 16 bytes long.
Data: < ðÄ # > 80 F0 C4 18 23 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000022318C65FF0, 16 bytes long.
Data: <XðÄ # > 58 F0 C4 18 23 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000022318C5F520, 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 0x0000022318C65F00, 16 bytes long.
Data: <0ðÄ # > 30 F0 C4 18 23 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000022318C4F030, 320 bytes long.
Data: < _Æ # õÅ # > 00 5F C6 18 23 02 00 00 20 F5 C5 18 23 02 00 00
{277} normal block at 0x0000022318C664F0, 16 bytes long.
Data: <ðlÆ # > F0 6C C6 18 23 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000022318C661D0, 16 bytes long.
Data: <ÈlÆ # > C8 6C C6 18 23 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000022318C5FD60, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x0000022318C65F50, 16 bytes long.
Data: < lÆ # > A0 6C C6 18 23 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022318C5F700, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x0000022318C65EB0, 16 bytes long.
Data: <èkÆ # > E8 6B C6 18 23 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000022318C65E60, 16 bytes long.
Data: <ÀkÆ # > C0 6B C6 18 23 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000022318C662C0, 16 bytes long.
Data: < kÆ # > 98 6B C6 18 23 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000022318C665E0, 16 bytes long.
Data: <pkÆ # > 70 6B C6 18 23 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000022318C65FA0, 16 bytes long.
Data: <HkÆ # > 48 6B C6 18 23 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000022318C65D70, 16 bytes long.
Data: < kÆ # > 20 6B C6 18 23 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000022318C66770, 16 bytes long.
Data: < QÆ # > 20 51 C6 18 23 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000022318C65120, 40 bytes long.
Data: <pgÆ # e‰ # > 70 67 C6 18 23 02 00 00 20 65 89 1A 23 02 00 00
{263} normal block at 0x0000022318C66360, 16 bytes long.
Data: < kÆ # > 00 6B C6 18 23 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000022318C666D0, 16 bytes long.
Data: <ØjÆ # > D8 6A C6 18 23 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000022318C5F2E0, 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 0x0000022318C65C30, 16 bytes long.
Data: <°jÆ # > B0 6A C6 18 23 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000022318C66AB0, 992 bytes long.
Data: <0\Æ # àòÅ # > 30 5C C6 18 23 02 00 00 E0 F2 C5 18 23 02 00 00
{95} normal block at 0x0000022318C5F940, 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 0x0000022318C5DE00, 16 bytes long.
Data: <pðÅ # > 70 F0 C5 18 23 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000022318C5F070, 40 bytes long.
Data: < ÞÅ # @ùÅ # > 00 DE C5 18 23 02 00 00 40 F9 C5 18 23 02 00 00
{72} normal block at 0x0000022318C5DC20, 16 bytes long.
Data: < êx|÷ > 80 EA 78 7C F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000022318C5D950, 16 bytes long.
Data: <@éx|÷ > 40 E9 78 7C F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000022318C5E3F0, 16 bytes long.
Data: <øWu|÷ > F8 57 75 7C F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000022318C5DF40, 16 bytes long.
Data: <ØWu|÷ > D8 57 75 7C F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000022318C5DDB0, 16 bytes long.
Data: <P u|÷ > 50 04 75 7C F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000022318C5DBD0, 16 bytes long.
Data: <0 u|÷ > 30 04 75 7C F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000022318C5E4E0, 16 bytes long.
Data: <à u|÷ > E0 02 75 7C F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000022318C5D900, 16 bytes long.
Data: < u|÷ > 10 04 75 7C F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000022318C5DB30, 16 bytes long.
Data: <p u|÷ > 70 04 75 7C F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000022318C5DD10, 16 bytes long.
Data: < Às|÷ > 18 C0 73 7C F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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