Task 38614872
| Name | p38_2_A07_A08_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-0-6-RND4312_0 |
| Workunit | 31567229 |
| Created | 17 Apr 2026, 13:45:29 UTC |
| Sent | 17 Apr 2026, 13:52:43 UTC |
| Report deadline | 22 Apr 2026, 13:52:43 UTC |
| Received | 19 Apr 2026, 3:13:56 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 639498 |
| Run time | 19 hours 24 min 26 sec |
| CPU time | 17 hours 12 min 59 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 4,086.67 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 630.21 MB |
| Peak swap size | 2.19 GB |
| Peak disk usage | 3.69 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>
01:50:00 (8560): wrapper (7.9.26016): starting
01:50:02 (8560): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A08_0.pdb
QB_A07_A08_0.xml
QB_A07_A08.inpcrd
QB_A07_A08_input.yaml
QB_A07_A08.pdb
QB_A07_A08.prmtop
QB_A07_A08_sys.xml
run.bat
run.sh
01:50:05 (8560): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:50:05 (8560): 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\5\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\5\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\5\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\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\5\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\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
21:12:03 (8560): C:/Windows/system32/cmd.exe exited; CPU time 61979.890625
21:12:03 (8560): app exit status: 0x16
21:12:03 (8560): 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: 745342989 bytes.
Dumping objects ->
{3835280} normal block at 0x00000198E58211E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835269} normal block at 0x00000198E5820920, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835258} normal block at 0x00000198E5820DF0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835247} normal block at 0x00000198E5821640, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835236} normal block at 0x00000198E58208B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835205} normal block at 0x00000198E58CC480, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835194} normal block at 0x00000198E3E026C0, 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) : {3835190} normal block at 0x00000198E3DF7090, 8 bytes long.
Data: < nå > 00 00 6E E5 98 01 00 00
{3834573} normal block at 0x00000198E3E033D0, 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 0x00000198E3DF6910, 8 bytes long.
Data: < X‚å > 10 58 82 E5 98 01 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000198E3E00140, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000198E3E01080, 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 0x00000198E3E01180, 16 bytes long.
Data: <x8àã > 78 38 E0 E3 98 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000198E3E019A0, 16 bytes long.
Data: <P8àã > 50 38 E0 E3 98 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000198E3DFDDB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x00000198E3E020D0, 16 bytes long.
Data: <(8àã > 28 38 E0 E3 98 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000198E3E01680, 16 bytes long.
Data: < 8àã > 00 38 E0 E3 98 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000198E3E01A90, 16 bytes long.
Data: <Ø7àã > D8 37 E0 E3 98 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000198E3E01CC0, 16 bytes long.
Data: <°7àã > B0 37 E0 E3 98 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000198E3DFCDD0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x00000198E3E01360, 16 bytes long.
Data: < àã > 18 10 E0 E3 98 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000198E3DFD150, 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 0x00000198E3E01E50, 16 bytes long.
Data: <ð àã > F0 0F E0 E3 98 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000198E3E01C20, 16 bytes long.
Data: <È àã > C8 0F E0 E3 98 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000198E3E01220, 16 bytes long.
Data: <  àã > A0 0F E0 E3 98 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000198E3E01590, 16 bytes long.
Data: <x àã > 78 0F E0 E3 98 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000198E3E01310, 16 bytes long.
Data: <P àã > 50 0F E0 E3 98 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000198E3E01EA0, 16 bytes long.
Data: <( àã > 28 0F E0 E3 98 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000198E3DFDA50, 32 bytes long.
Data: <CUDA_DEVICE=2 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 32 00 50 55
{270} normal block at 0x00000198E3E01900, 16 bytes long.
Data: < àã > 00 0F E0 E3 98 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000198E3E00F00, 320 bytes long.
Data: < àã PÚßã > 00 19 E0 E3 98 01 00 00 50 DA DF E3 98 01 00 00
{268} normal block at 0x00000198E3E015E0, 16 bytes long.
Data: < 7àã > 90 37 E0 E3 98 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000198E3E01FE0, 16 bytes long.
Data: <h7àã > 68 37 E0 E3 98 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000198E3DFDF30, 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 0x00000198E3E011D0, 16 bytes long.
Data: <@7àã > 40 37 E0 E3 98 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000198E3DFD990, 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 0x00000198E3E018B0, 16 bytes long.
Data: < 6àã > 88 36 E0 E3 98 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000198E3E01720, 16 bytes long.
Data: <`6àã > 60 36 E0 E3 98 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000198E3E01860, 16 bytes long.
Data: <86àã > 38 36 E0 E3 98 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000198E3E02080, 16 bytes long.
Data: < 6àã > 10 36 E0 E3 98 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000198E3E01BD0, 16 bytes long.
Data: <è5àã > E8 35 E0 E3 98 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000198E3E01950, 16 bytes long.
Data: <À5àã > C0 35 E0 E3 98 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000198E3E01DB0, 16 bytes long.
Data: <`Íßã > 60 CD DF E3 98 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000198E3DFCD60, 40 bytes long.
Data: <° àã ÄŒå > B0 1D E0 E3 98 01 00 00 80 C4 8C E5 98 01 00 00
{254} normal block at 0x00000198E3E01770, 16 bytes long.
Data: < 5àã > A0 35 E0 E3 98 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000198E3E01810, 16 bytes long.
Data: <x5àã > 78 35 E0 E3 98 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x00000198E3DFD2D0, 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 0x00000198E3E01540, 16 bytes long.
Data: <P5àã > 50 35 E0 E3 98 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x00000198E3E03550, 992 bytes long.
Data: <@ àã ÐÒßã > 40 15 E0 E3 98 01 00 00 D0 D2 DF E3 98 01 00 00
{86} normal block at 0x00000198E3DFD690, 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 0x00000198E3DF6F50, 16 bytes long.
Data: < Ìßã > 80 CC DF E3 98 01 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x00000198E3DFCC80, 40 bytes long.
Data: <Poßã Ößã > 50 6F DF E3 98 01 00 00 90 D6 DF E3 98 01 00 00
{63} normal block at 0x00000198E3DF6AF0, 16 bytes long.
Data: < êðDö > 80 EA F0 44 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000198E3DF6E60, 16 bytes long.
Data: <@éðDö > 40 E9 F0 44 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000198E3DF6870, 16 bytes long.
Data: <øWíDö > F8 57 ED 44 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000198E3DF6FA0, 16 bytes long.
Data: <ØWíDö > D8 57 ED 44 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000198E3DF71D0, 16 bytes long.
Data: <P íDö > 50 04 ED 44 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000198E3DF7450, 16 bytes long.
Data: <0 íDö > 30 04 ED 44 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000198E3DF6AA0, 16 bytes long.
Data: <à íDö > E0 02 ED 44 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000198E3DF7130, 16 bytes long.
Data: < íDö > 10 04 ED 44 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000198E3DF6820, 16 bytes long.
Data: <p íDö > 70 04 ED 44 F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x00000198E3DF7040, 16 bytes long.
Data: < ÀëDö > 18 C0 EB 44 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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