Task 38636071
| Name | MCL1_RE_A39_A03_r0_1-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-5-6-RND4716_2 |
| Workunit | 31584372 |
| Created | 28 Apr 2026, 22:49:00 UTC |
| Sent | 28 Apr 2026, 22:49:14 UTC |
| Report deadline | 3 May 2026, 22:49:14 UTC |
| Received | 29 Apr 2026, 4:15:56 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651346 |
| Run time | 4 min 47 sec |
| CPU time | 3 min 55 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,331.45 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 485.07 MB |
| Peak swap size | 12.58 GB |
| Peak disk usage | 2.89 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
23:11:36 (15720): wrapper (7.9.26016): starting
23:11:36 (15720): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A03_0.pdb
QB_A39_A03_0.xml
QB_A39_A03.inpcrd
QB_A39_A03_input.yaml
QB_A39_A03.pdb
QB_A39_A03.prmtop
QB_A39_A03_sys.xml
run.bat
run.sh
23:11:37 (15720): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:11:37 (15720): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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
23:15:48 (15720): C:/Windows/system32/cmd.exe exited; CPU time 235.312500
23:15:48 (15720): app exit status: 0x16
23:15:48 (15720): 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: 2960783 bytes.
Dumping objects ->
{3835565} normal block at 0x000002273A9C5040, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835554} normal block at 0x000002273A9C4E80, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835543} normal block at 0x000002273A9C4FD0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835532} normal block at 0x000002273A9C5190, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835521} normal block at 0x000002273A9C4F60, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835490} normal block at 0x000002273C655220, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835479} normal block at 0x000002273A9B0E30, 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) : {3835476} normal block at 0x000002273A9BCCB0, 8 bytes long.
Data: < :' > 00 00 98 3A 27 02 00 00
{3834699} normal block at 0x000002273C6B3510, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833951} normal block at 0x000002273A9BD3E0, 8 bytes long.
Data: <À k<' > C0 18 6B 3C 27 02 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002273A9B12F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002273A9AE8C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x000002273A9C3890, 16 bytes long.
Data: <(Jœ:' > 28 4A 9C 3A 27 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002273A9C37F0, 16 bytes long.
Data: < Jœ:' > 00 4A 9C 3A 27 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002273A9C09D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000002273A9C4290, 16 bytes long.
Data: <ØIœ:' > D8 49 9C 3A 27 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002273A9C3570, 16 bytes long.
Data: <°Iœ:' > B0 49 9C 3A 27 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002273A9C3C00, 16 bytes long.
Data: < Iœ:' > 88 49 9C 3A 27 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002273A9C3D40, 16 bytes long.
Data: <`Iœ:' > 60 49 9C 3A 27 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002273A9C4D30, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000002273A9C4240, 16 bytes long.
Data: < þš:' > 88 FE 9A 3A 27 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002273A9C0670, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000002273A9C4100, 16 bytes long.
Data: <`þš:' > 60 FE 9A 3A 27 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002273A9C40B0, 16 bytes long.
Data: <8þš:' > 38 FE 9A 3A 27 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002273A9C39D0, 16 bytes long.
Data: < þš:' > 10 FE 9A 3A 27 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002273A9C3B10, 16 bytes long.
Data: <èýš:' > E8 FD 9A 3A 27 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002273A9C37A0, 16 bytes long.
Data: <Àýš:' > C0 FD 9A 3A 27 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002273A9C3E80, 16 bytes long.
Data: < ýš:' > 98 FD 9A 3A 27 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002273A9C0CD0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000002273A9C3AC0, 16 bytes long.
Data: <pýš:' > 70 FD 9A 3A 27 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002273A9AFD70, 320 bytes long.
Data: <À:œ:' Ð œ:' > C0 3A 9C 3A 27 02 00 00 D0 0C 9C 3A 27 02 00 00
{271} normal block at 0x000002273A9C3750, 16 bytes long.
Data: <@Iœ:' > 40 49 9C 3A 27 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002273A9C3C50, 16 bytes long.
Data: < Iœ:' > 18 49 9C 3A 27 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002273A9C0010, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000002273A9C3700, 16 bytes long.
Data: <ðHœ:' > F0 48 9C 3A 27 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002273A9C0250, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000002273A9C3660, 16 bytes long.
Data: <8Hœ:' > 38 48 9C 3A 27 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002273A9C3CA0, 16 bytes long.
Data: < Hœ:' > 10 48 9C 3A 27 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002273A9C4010, 16 bytes long.
Data: <èGœ:' > E8 47 9C 3A 27 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002273A9C3390, 16 bytes long.
Data: <ÀGœ:' > C0 47 9C 3A 27 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002273A9C3DE0, 16 bytes long.
Data: < Gœ:' > 98 47 9C 3A 27 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002273A9C3FC0, 16 bytes long.
Data: <pGœ:' > 70 47 9C 3A 27 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002273A9C4060, 16 bytes long.
Data: <°Ãš:' > B0 C3 9A 3A 27 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002273A9AC3B0, 40 bytes long.
Data: <`@œ:' Re<' > 60 40 9C 3A 27 02 00 00 20 52 65 3C 27 02 00 00
{257} normal block at 0x000002273A9C3610, 16 bytes long.
Data: <PGœ:' > 50 47 9C 3A 27 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002273A9C3840, 16 bytes long.
Data: <(Gœ:' > 28 47 9C 3A 27 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002273A9C0A90, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000002273A9C3D90, 16 bytes long.
Data: < Gœ:' > 00 47 9C 3A 27 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000002273A9C4700, 992 bytes long.
Data: < =œ:' œ:' > 90 3D 9C 3A 27 02 00 00 90 0A 9C 3A 27 02 00 00
{89} normal block at 0x000002273A9C0370, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000002273A9BCEE0, 16 bytes long.
Data: <P­š:' > 50 AD 9A 3A 27 02 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000002273A9AAD50, 40 bytes long.
Data: <àΛ:' p œ:' > E0 CE 9B 3A 27 02 00 00 70 03 9C 3A 27 02 00 00
{66} normal block at 0x000002273A9BD070, 16 bytes long.
Data: < ê Ò÷ > 80 EA A0 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002273A9BCE90, 16 bytes long.
Data: <@é Ò÷ > 40 E9 A0 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002273A9BD2F0, 16 bytes long.
Data: <øW Ò÷ > F8 57 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002273A9BC9E0, 16 bytes long.
Data: <ØW Ò÷ > D8 57 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002273A9BD520, 16 bytes long.
Data: <P Ò÷ > 50 04 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002273A9BD8E0, 16 bytes long.
Data: <0 Ò÷ > 30 04 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002273A9BD610, 16 bytes long.
Data: <à Ò÷ > E0 02 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002273A9BCA30, 16 bytes long.
Data: < Ò÷ > 10 04 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002273A9BD7F0, 16 bytes long.
Data: <p Ò÷ > 70 04 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002273A9BCAD0, 16 bytes long.
Data: < À›Ò÷ > 18 C0 9B D2 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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