Task 38620975
| Name | MCL1_A02_A31_r0_3-QUICO_ATM_OpenFF_MCL1-4-6-RND7051_0 |
| Workunit | 31572062 |
| Created | 19 Apr 2026, 14:19:15 UTC |
| Sent | 19 Apr 2026, 14:19:34 UTC |
| Report deadline | 24 Apr 2026, 14:19:34 UTC |
| Received | 19 Apr 2026, 15:04:09 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 639302 |
| Run time | 43 min 5 sec |
| CPU time | 38 min 55 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,739.27 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 462.05 MB |
| Peak swap size | 6.51 GB |
| Peak disk usage | 2.89 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
16:20:42 (18092): wrapper (7.9.26016): starting
16:20:42 (18092): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A31_0.pdb
QB_A02_A31_0.xml
QB_A02_A31.inpcrd
QB_A02_A31_input.yaml
QB_A02_A31.pdb
QB_A02_A31.prmtop
QB_A02_A31_sys.xml
run.bat
run.sh
16:20:43 (18092): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:20:43 (18092): 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\14\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\14\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\14\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\14\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\14\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\14\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
17:02:44 (18092): C:/Windows/system32/cmd.exe exited; CPU time 2335.984375
17:02:44 (18092): app exit status: 0x16
17:02:44 (18092): 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: 34755577 bytes.
Dumping objects ->
{3835276} normal block at 0x000001CDE47911E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835265} normal block at 0x000001CDE4790DF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835254} normal block at 0x000001CDE4790D80, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835243} normal block at 0x000001CDE4790CA0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835232} normal block at 0x000001CDE4790D10, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835201} normal block at 0x000001CDE4885660, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835188} normal block at 0x000001CDE2CA8DD0, 8 bytes long.
Data: < `äÍ > 00 00 60 E4 CD 01 00 00
{3833947} normal block at 0x000001CDE2CA99B0, 8 bytes long.
Data: < @ŽäÍ > 90 40 8E E4 CD 01 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001CDE2CB38C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CDE2C9D240, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x000001CDE2CB4A40, 16 bytes long.
Data: <è[ËâÍ > E8 5B CB E2 CD 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001CDE2CB5080, 16 bytes long.
Data: <À[ËâÍ > C0 5B CB E2 CD 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001CDE2CAF1C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x000001CDE2CB5030, 16 bytes long.
Data: < [ËâÍ > 98 5B CB E2 CD 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001CDE2CB5490, 16 bytes long.
Data: <p[ËâÍ > 70 5B CB E2 CD 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CDE2CB5440, 16 bytes long.
Data: <H[ËâÍ > 48 5B CB E2 CD 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CDE2CB4E50, 16 bytes long.
Data: < [ËâÍ > 20 5B CB E2 CD 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CDE2CAD990, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x000001CDE2CB4FE0, 16 bytes long.
Data: < GËâÍ > 98 47 CB E2 CD 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CDE2CAF820, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x000001CDE2CB4F90, 16 bytes long.
Data: <pGËâÍ > 70 47 CB E2 CD 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001CDE2CB49F0, 16 bytes long.
Data: <HGËâÍ > 48 47 CB E2 CD 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001CDE2CB4900, 16 bytes long.
Data: < GËâÍ > 20 47 CB E2 CD 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001CDE2CB4950, 16 bytes long.
Data: <øFËâÍ > F8 46 CB E2 CD 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001CDE2CB5850, 16 bytes long.
Data: <ÐFËâÍ > D0 46 CB E2 CD 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001CDE2CB5800, 16 bytes long.
Data: <¨FËâÍ > A8 46 CB E2 CD 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001CDE2CAFA60, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x000001CDE2CB5580, 16 bytes long.
Data: < FËâÍ > 80 46 CB E2 CD 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001CDE2CB4680, 320 bytes long.
Data: < UËâÍ `úÊâÍ > 80 55 CB E2 CD 01 00 00 60 FA CA E2 CD 01 00 00
{269} normal block at 0x000001CDE2CB4B30, 16 bytes long.
Data: < [ËâÍ > 00 5B CB E2 CD 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CDE2CB57B0, 16 bytes long.
Data: <ØZËâÍ > D8 5A CB E2 CD 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CDE2CAFB20, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x000001CDE2CB4E00, 16 bytes long.
Data: <°ZËâÍ > B0 5A CB E2 CD 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001CDE2CAEFE0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x000001CDE2CB5530, 16 bytes long.
Data: <øYËâÍ > F8 59 CB E2 CD 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001CDE2CB53F0, 16 bytes long.
Data: <ÐYËâÍ > D0 59 CB E2 CD 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001CDE2CB4D10, 16 bytes long.
Data: <¨YËâÍ > A8 59 CB E2 CD 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CDE2CB4CC0, 16 bytes long.
Data: < YËâÍ > 80 59 CB E2 CD 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001CDE2CB4C70, 16 bytes long.
Data: <XYËâÍ > 58 59 CB E2 CD 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001CDE2CB4F40, 16 bytes long.
Data: <0YËâÍ > 30 59 CB E2 CD 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001CDE2CB5710, 16 bytes long.
Data: < ÜÊâÍ > A0 DC CA E2 CD 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001CDE2CADCA0, 40 bytes long.
Data: < WËâÍ `V äÍ > 10 57 CB E2 CD 01 00 00 60 56 88 E4 CD 01 00 00
{255} normal block at 0x000001CDE2CB4C20, 16 bytes long.
Data: < YËâÍ > 10 59 CB E2 CD 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001CDE2CB53A0, 16 bytes long.
Data: <èXËâÍ > E8 58 CB E2 CD 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001CDE2CAFAC0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x000001CDE2CB4EA0, 16 bytes long.
Data: <ÀXËâÍ > C0 58 CB E2 CD 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001CDE2CB58C0, 992 bytes long.
Data: < NËâÍ ÀúÊâÍ > A0 4E CB E2 CD 01 00 00 C0 FA CA E2 CD 01 00 00
{87} normal block at 0x000001CDE2CAF760, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x000001CDE2CA9960, 16 bytes long.
Data: <ðÝÊâÍ > F0 DD CA E2 CD 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001CDE2CADDF0, 40 bytes long.
Data: <` ÊâÍ `÷ÊâÍ > 60 99 CA E2 CD 01 00 00 60 F7 CA E2 CD 01 00 00
{64} normal block at 0x000001CDE2CA98C0, 16 bytes long.
Data: < êO ÷ > 80 EA 4F 17 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CDE2CA9140, 16 bytes long.
Data: <@éO ÷ > 40 E9 4F 17 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001CDE2CA8D30, 16 bytes long.
Data: <øWL ÷ > F8 57 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001CDE2CA9410, 16 bytes long.
Data: <ØWL ÷ > D8 57 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001CDE2CA9460, 16 bytes long.
Data: <P L ÷ > 50 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001CDE2CA95A0, 16 bytes long.
Data: <0 L ÷ > 30 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001CDE2CA93C0, 16 bytes long.
Data: <à L ÷ > E0 02 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001CDE2CA90A0, 16 bytes long.
Data: < L ÷ > 10 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001CDE2CA9870, 16 bytes long.
Data: <p L ÷ > 70 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001CDE2CA9AF0, 16 bytes long.
Data: < ÀJ ÷ > 18 C0 4A 17 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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