Task 38638987
| Name | MCL1_RE_A33_A02_r0_2-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-2-6-RND8174_0 |
| Workunit | 31586652 |
| Created | 30 Apr 2026, 13:10:41 UTC |
| Sent | 30 Apr 2026, 13:10:42 UTC |
| Report deadline | 5 May 2026, 13:10:42 UTC |
| Received | 30 Apr 2026, 20:28:07 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652297 |
| Run time | 2 hours 6 min 7 sec |
| CPU time | 2 hours 6 min 7 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 16,498.09 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 447.18 MB |
| Peak swap size | 6.54 GB |
| Peak disk usage | 2.91 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>
02:21:45 (152488): wrapper (7.9.26016): starting
02:21:45 (152488): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A02_0.pdb
QB_A33_A02_0.xml
QB_A33_A02.inpcrd
QB_A33_A02_input.yaml
QB_A33_A02.pdb
QB_A33_A02.prmtop
QB_A33_A02_sys.xml
run.bat
run.sh
02:21:46 (152488): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:21:46 (152488): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\2\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
04:26:34 (152488): C:/Windows/system32/cmd.exe exited; CPU time 7567.421875
04:26:34 (152488): app exit status: 0x16
04:26:34 (152488): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 114444807 bytes.
Dumping objects ->
{3835329} normal block at 0x000001E852838CE0, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835318} normal block at 0x000001E852838500, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835307} normal block at 0x000001E852838260, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835296} normal block at 0x000001E8528387A0, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835285} normal block at 0x000001E850AA4C50, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835254} normal block at 0x000001E852845D80, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835243} normal block at 0x000001E85285E420, 102 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) : {3835240} normal block at 0x000001E850A9DA60, 8 bytes long.
Data: < £Pè > 00 00 A3 50 E8 01 00 00
{3834589} normal block at 0x000001E85285E160, 102 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 0x000001E850A9D3D0, 8 bytes long.
Data: <Ðè·Pè > D0 E8 B7 50 E8 01 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001E850A90CE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001E850A91C90, 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 0x000001E850AA5FE0, 16 bytes long.
Data: <èfªPè > E8 66 AA 50 E8 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001E850AA5F90, 16 bytes long.
Data: <ÀfªPè > C0 66 AA 50 E8 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001E850A9FA60, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000001E850AA6080, 16 bytes long.
Data: < fªPè > 98 66 AA 50 E8 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E850AA5630, 16 bytes long.
Data: <pfªPè > 70 66 AA 50 E8 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E850AA5450, 16 bytes long.
Data: <HfªPè > 48 66 AA 50 E8 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E850AA5F40, 16 bytes long.
Data: < fªPè > 20 66 AA 50 E8 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E850AA48D0, 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 0x000001E850AA5950, 16 bytes long.
Data: <è ©Pè > E8 07 A9 50 E8 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E850A9F700, 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 0x000001E850AA5C20, 16 bytes long.
Data: <À ©Pè > C0 07 A9 50 E8 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E850AA6300, 16 bytes long.
Data: < ©Pè > 98 07 A9 50 E8 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E850AA62B0, 16 bytes long.
Data: <p ©Pè > 70 07 A9 50 E8 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E850AA5540, 16 bytes long.
Data: <H ©Pè > 48 07 A9 50 E8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E850AA5EF0, 16 bytes long.
Data: < ©Pè > 20 07 A9 50 E8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E850AA6260, 16 bytes long.
Data: <ø ©Pè > F8 06 A9 50 E8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E850A9F9A0, 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 0x000001E850AA5EA0, 16 bytes long.
Data: <Ð ©Pè > D0 06 A9 50 E8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E850A906D0, 320 bytes long.
Data: < ^ªPè  ù©Pè > A0 5E AA 50 E8 01 00 00 A0 F9 A9 50 E8 01 00 00
{278} normal block at 0x000001E850AA5BD0, 16 bytes long.
Data: < fªPè > 00 66 AA 50 E8 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E850AA6210, 16 bytes long.
Data: <ØeªPè > D8 65 AA 50 E8 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E850A9FD00, 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 0x000001E850AA5B80, 16 bytes long.
Data: <°eªPè > B0 65 AA 50 E8 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E850A9FB20, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000001E850AA61C0, 16 bytes long.
Data: <ødªPè > F8 64 AA 50 E8 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E850AA5E50, 16 bytes long.
Data: <ÐdªPè > D0 64 AA 50 E8 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E850AA55E0, 16 bytes long.
Data: <¨dªPè > A8 64 AA 50 E8 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E850AA5810, 16 bytes long.
Data: < dªPè > 80 64 AA 50 E8 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E850AA5B30, 16 bytes long.
Data: <XdªPè > 58 64 AA 50 E8 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E850AA5A90, 16 bytes long.
Data: <0dªPè > 30 64 AA 50 E8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E850AA5720, 16 bytes long.
Data: <pKªPè > 70 4B AA 50 E8 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E850AA4B70, 40 bytes long.
Data: < WªPè ]„Rè > 20 57 AA 50 E8 01 00 00 80 5D 84 52 E8 01 00 00
{264} normal block at 0x000001E850AA5AE0, 16 bytes long.
Data: < dªPè > 10 64 AA 50 E8 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E850AA5680, 16 bytes long.
Data: <ècªPè > E8 63 AA 50 E8 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E850A9FD60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000001E850AA5A40, 16 bytes long.
Data: <ÀcªPè > C0 63 AA 50 E8 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E850AA63C0, 992 bytes long.
Data: <@ZªPè `ý©Pè > 40 5A AA 50 E8 01 00 00 60 FD A9 50 E8 01 00 00
{96} normal block at 0x000001E850A9F6A0, 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 0x000001E850A9D240, 16 bytes long.
Data: < KªPè > 00 4B AA 50 E8 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001E850AA4B00, 40 bytes long.
Data: <@Ò©Pè  ö©Pè > 40 D2 A9 50 E8 01 00 00 A0 F6 A9 50 E8 01 00 00
{73} normal block at 0x000001E850A9D6A0, 16 bytes long.
Data: < êôZ÷ > 80 EA F4 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001E850A9DE70, 16 bytes long.
Data: <@éôZ÷ > 40 E9 F4 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001E850A9D650, 16 bytes long.
Data: <øWñZ÷ > F8 57 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001E850A9DC90, 16 bytes long.
Data: <ØWñZ÷ > D8 57 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E850A9DD80, 16 bytes long.
Data: <P ñZ÷ > 50 04 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E850A9DDD0, 16 bytes long.
Data: <0 ñZ÷ > 30 04 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E850A9DC40, 16 bytes long.
Data: <à ñZ÷ > E0 02 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E850A9D2E0, 16 bytes long.
Data: < ñZ÷ > 10 04 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E850A9DCE0, 16 bytes long.
Data: <p ñZ÷ > 70 04 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E850A9DBF0, 16 bytes long.
Data: < ÀïZ÷ > 18 C0 EF 5A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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