Task 38643858
| Name | shp2_A12_A02_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5050_4 |
| Workunit | 31589653 |
| Created | 7 May 2026, 21:33:35 UTC |
| Sent | 7 May 2026, 21:33:36 UTC |
| Report deadline | 12 May 2026, 21:33:36 UTC |
| Received | 7 May 2026, 22:42:50 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 629467 |
| Run time | 1 hours 0 min 41 sec |
| CPU time | 53 min 36 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 8,190.43 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 823.46 MB |
| Peak swap size | 5.33 GB |
| Peak disk usage | 4.14 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>
14:44:05 (14012): wrapper (7.9.26016): starting
14:44:05 (14012): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A02_0.pdb
QB_A12_A02_0.xml
QB_A12_A02.inpcrd
QB_A12_A02_input.yaml
QB_A12_A02.pdb
QB_A12_A02.prmtop
QB_A12_A02_sys.xml
run.bat
run.sh
14:44:09 (14012): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:44:09 (14012): 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
15:41:43 (14012): C:/Windows/system32/cmd.exe exited; CPU time 3216.453125
15:41:43 (14012): app exit status: 0x16
15:41:43 (14012): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 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: 54552275 bytes.
Dumping objects ->
{3835228} normal block at 0x0000022B2DC4CAF0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835217} normal block at 0x0000022B2C165270, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835206} normal block at 0x0000022B2C165200, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835195} normal block at 0x0000022B2C165190, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835184} normal block at 0x0000022B2C165120, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835153} normal block at 0x0000022B2DC9AB40, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835142} normal block at 0x0000022B2C1BD710, 141 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) : {3835139} normal block at 0x0000022B2C15DCC0, 8 bytes long.
Data: < ¶-+ > 00 00 B6 2D 2B 02 00 00
{3834539} normal block at 0x0000022B2C1BD640, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x0000022B2C15D9A0, 8 bytes long.
Data: <PÙ ,+ > 50 D9 14 2C 2B 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000022B2C161650, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000022B2C1563B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x0000022B2C165BB0, 16 bytes long.
Data: < m ,+ > 08 6D 16 2C 2B 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000022B2C1667E0, 16 bytes long.
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{292} normal block at 0x0000022B2C15F4E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x0000022B2C165DE0, 16 bytes long.
Data: <¸l ,+ > B8 6C 16 2C 2B 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000022B2C165FC0, 16 bytes long.
Data: < l ,+ > 90 6C 16 2C 2B 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000022B2C165A20, 16 bytes long.
Data: <hl ,+ > 68 6C 16 2C 2B 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000022B2C166560, 16 bytes long.
Data: <@l ,+ > 40 6C 16 2C 2B 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000022B2C164E80, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x0000022B2C1662E0, 16 bytes long.
Data: <¨ô ,+ > A8 F4 14 2C 2B 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000022B2C15FF00, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x0000022B2C166790, 16 bytes long.
Data: < ô ,+ > 80 F4 14 2C 2B 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022B2C1661A0, 16 bytes long.
Data: <Xô ,+ > 58 F4 14 2C 2B 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000022B2C165C50, 16 bytes long.
Data: <0ô ,+ > 30 F4 14 2C 2B 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000022B2C165C00, 16 bytes long.
Data: < ô ,+ > 08 F4 14 2C 2B 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000022B2C165E80, 16 bytes long.
Data: <àó ,+ > E0 F3 14 2C 2B 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000022B2C165B60, 16 bytes long.
Data: <¸ó ,+ > B8 F3 14 2C 2B 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000022B2C15F7E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x0000022B2C166740, 16 bytes long.
Data: < ó ,+ > 90 F3 14 2C 2B 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000022B2C14F390, 320 bytes long.
Data: <@g ,+ à÷ ,+ > 40 67 16 2C 2B 02 00 00 E0 F7 15 2C 2B 02 00 00
{274} normal block at 0x0000022B2C1666F0, 16 bytes long.
Data: < l ,+ > 20 6C 16 2C 2B 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022B2C166290, 16 bytes long.
Data: <øk ,+ > F8 6B 16 2C 2B 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000022B2C15F8A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x0000022B2C166240, 16 bytes long.
Data: <Ðk ,+ > D0 6B 16 2C 2B 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000022B2C15F840, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x0000022B2C165F70, 16 bytes long.
Data: < k ,+ > 18 6B 16 2C 2B 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000022B2C166650, 16 bytes long.
Data: <ðj ,+ > F0 6A 16 2C 2B 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000022B2C165CA0, 16 bytes long.
Data: <Èj ,+ > C8 6A 16 2C 2B 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000022B2C165B10, 16 bytes long.
Data: < j ,+ > A0 6A 16 2C 2B 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000022B2C1661F0, 16 bytes long.
Data: <xj ,+ > 78 6A 16 2C 2B 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000022B2C165D90, 16 bytes long.
Data: <Pj ,+ > 50 6A 16 2C 2B 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000022B2C165F20, 16 bytes long.
Data: <àR ,+ > E0 52 16 2C 2B 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000022B2C1652E0, 40 bytes long.
Data: < _ ,+ @«É-+ > 20 5F 16 2C 2B 02 00 00 40 AB C9 2D 2B 02 00 00
{260} normal block at 0x0000022B2C166880, 16 bytes long.
Data: <0j ,+ > 30 6A 16 2C 2B 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000022B2C165D40, 16 bytes long.
Data: < j ,+ > 08 6A 16 2C 2B 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000022B2C15FAE0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x0000022B2C1660B0, 16 bytes long.
Data: <ài ,+ > E0 69 16 2C 2B 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000022B2C1669E0, 992 bytes long.
Data: <°` ,+ àú ,+ > B0 60 16 2C 2B 02 00 00 E0 FA 15 2C 2B 02 00 00
{92} normal block at 0x0000022B2C15FA20, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x0000022B2C15D630, 16 bytes long.
Data: < î ,+ > 80 EE 15 2C 2B 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000022B2C15EE80, 40 bytes long.
Data: <0Ö ,+ ú ,+ > 30 D6 15 2C 2B 02 00 00 20 FA 15 2C 2B 02 00 00
{69} normal block at 0x0000022B2C15DAE0, 16 bytes long.
Data: < êuçö > 80 EA 75 E7 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000022B2C15DBD0, 16 bytes long.
Data: <@éuçö > 40 E9 75 E7 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000022B2C15DA40, 16 bytes long.
Data: <øWrçö > F8 57 72 E7 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000022B2C15DDB0, 16 bytes long.
Data: <ØWrçö > D8 57 72 E7 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000022B2C15DD60, 16 bytes long.
Data: <P rçö > 50 04 72 E7 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000022B2C15DB80, 16 bytes long.
Data: <0 rçö > 30 04 72 E7 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000022B2C15D720, 16 bytes long.
Data: <à rçö > E0 02 72 E7 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000022B2C15DC20, 16 bytes long.
Data: < rçö > 10 04 72 E7 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000022B2C15DD10, 16 bytes long.
Data: <p rçö > 70 04 72 E7 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000022B2C15D9F0, 16 bytes long.
Data: < Àpçö > 18 C0 70 E7 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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