Task 38623755
| Name | MCL1_A26_A08_r0_2-QUICO_ATM_OpenFF_MCL1-5-6-RND5477_0 |
| Workunit | 31574317 |
| Created | 21 Apr 2026, 21:52:09 UTC |
| Sent | 21 Apr 2026, 21:52:12 UTC |
| Report deadline | 26 Apr 2026, 21:52:12 UTC |
| Received | 22 Apr 2026, 0:01:50 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 615534 |
| Run time | 1 hours 34 min 33 sec |
| CPU time | 1 hours 30 min 19 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,067.58 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 465.54 MB |
| Peak swap size | 3.44 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (87) - exit code 195 (0xc3)</message>
<stderr_txt>
00:26:55 (12264): wrapper (7.9.26016): starting
00:26:55 (12264): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
00:26:56 (12264): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:26:56 (12264): 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
02:00:18 (12264): C:/Windows/system32/cmd.exe exited; CPU time 5419.015625
02:00:18 (12264): app exit status: 0x16
02:00:18 (12264): 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: 66092489 bytes.
Dumping objects ->
{3835309} normal block at 0x000001EA928FCA40, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835298} normal block at 0x000001EA928FC650, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835287} normal block at 0x000001EA90BE49D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835276} normal block at 0x000001EA90BE48F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835265} normal block at 0x000001EA90BE4FF0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835234} normal block at 0x000001EA92947040, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835223} normal block at 0x000001EA90C4A250, 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) : {3835220} normal block at 0x000001EA90BDDCC0, 8 bytes long.
Data: < ‘ê > 00 00 04 91 EA 01 00 00
{3834573} normal block at 0x000001EA90C4A180, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833955} normal block at 0x000001EA90BDDB30, 8 bytes long.
Data: < Õ¼ ê > 90 D5 BC 90 EA 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001EA90BD0700, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001EA90BD18C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000001EA90BE5D70, 16 bytes long.
Data: <èg¾ ê > E8 67 BE 90 EA 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001EA90BE5EB0, 16 bytes long.
Data: <Àg¾ ê > C0 67 BE 90 EA 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001EA90BE08F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000001EA90BE55A0, 16 bytes long.
Data: < g¾ ê > 98 67 BE 90 EA 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001EA90BE5500, 16 bytes long.
Data: <pg¾ ê > 70 67 BE 90 EA 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001EA90BE55F0, 16 bytes long.
Data: <Hg¾ ê > 48 67 BE 90 EA 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001EA90BE56E0, 16 bytes long.
Data: < g¾ ê > 20 67 BE 90 EA 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001EA90BE4DC0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000001EA90BE6400, 16 bytes long.
Data: <èð¼ ê > E8 F0 BC 90 EA 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001EA90BE0D10, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000001EA90BE6180, 16 bytes long.
Data: <Àð¼ ê > C0 F0 BC 90 EA 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001EA90BE57D0, 16 bytes long.
Data: < ð¼ ê > 98 F0 BC 90 EA 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001EA90BE5D20, 16 bytes long.
Data: <pð¼ ê > 70 F0 BC 90 EA 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001EA90BE6040, 16 bytes long.
Data: <Hð¼ ê > 48 F0 BC 90 EA 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001EA90BE5CD0, 16 bytes long.
Data: < ð¼ ê > 20 F0 BC 90 EA 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001EA90BE6270, 16 bytes long.
Data: <øï¼ ê > F8 EF BC 90 EA 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001EA90BE0F50, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000001EA90BE5780, 16 bytes long.
Data: <Ðï¼ ê > D0 EF BC 90 EA 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001EA90BCEFD0, 320 bytes long.
Data: < W¾ ê P ¾ ê > 80 57 BE 90 EA 01 00 00 50 0F BE 90 EA 01 00 00
{273} normal block at 0x000001EA90BE5C30, 16 bytes long.
Data: < g¾ ê > 00 67 BE 90 EA 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001EA90BE60E0, 16 bytes long.
Data: <Øf¾ ê > D8 66 BE 90 EA 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001EA90BE0B30, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000001EA90BE5FF0, 16 bytes long.
Data: <°f¾ ê > B0 66 BE 90 EA 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001EA90BE0830, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000001EA90BE6310, 16 bytes long.
Data: <øe¾ ê > F8 65 BE 90 EA 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001EA90BE5BE0, 16 bytes long.
Data: <Ðe¾ ê > D0 65 BE 90 EA 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001EA90BE5B90, 16 bytes long.
Data: <¨e¾ ê > A8 65 BE 90 EA 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001EA90BE63B0, 16 bytes long.
Data: < e¾ ê > 80 65 BE 90 EA 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001EA90BE5C80, 16 bytes long.
Data: <Xe¾ ê > 58 65 BE 90 EA 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001EA90BE5B40, 16 bytes long.
Data: <0e¾ ê > 30 65 BE 90 EA 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001EA90BE5A50, 16 bytes long.
Data: < K¾ ê > 20 4B BE 90 EA 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001EA90BE4B20, 40 bytes long.
Data: <PZ¾ ê @p”’ê > 50 5A BE 90 EA 01 00 00 40 70 94 92 EA 01 00 00
{259} normal block at 0x000001EA90BE5A00, 16 bytes long.
Data: < e¾ ê > 10 65 BE 90 EA 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001EA90BE5AA0, 16 bytes long.
Data: <èd¾ ê > E8 64 BE 90 EA 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001EA90BE0AD0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000001EA90BE6090, 16 bytes long.
Data: <Àd¾ ê > C0 64 BE 90 EA 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001EA90BE64C0, 992 bytes long.
Data: < `¾ ê Ð ¾ ê > 90 60 BE 90 EA 01 00 00 D0 0A BE 90 EA 01 00 00
{91} normal block at 0x000001EA90BE0590, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000001EA90BDD220, 16 bytes long.
Data: < â¼ ê > 20 E2 BC 90 EA 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001EA90BCE220, 40 bytes long.
Data: < Ò½ ê ¾ ê > 20 D2 BD 90 EA 01 00 00 90 05 BE 90 EA 01 00 00
{68} normal block at 0x000001EA90BDD310, 16 bytes long.
Data: < ê~5÷ > 80 EA 7E 35 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001EA90BDD180, 16 bytes long.
Data: <@é~5÷ > 40 E9 7E 35 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001EA90BDD7C0, 16 bytes long.
Data: <øW{5÷ > F8 57 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001EA90BDCF00, 16 bytes long.
Data: <ØW{5÷ > D8 57 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001EA90BDCFA0, 16 bytes long.
Data: <P {5÷ > 50 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001EA90BDD2C0, 16 bytes long.
Data: <0 {5÷ > 30 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001EA90BDD360, 16 bytes long.
Data: <à {5÷ > E0 02 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001EA90BDD270, 16 bytes long.
Data: < {5÷ > 10 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001EA90BDD130, 16 bytes long.
Data: <p {5÷ > 70 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001EA90BDD680, 16 bytes long.
Data: < Ày5÷ > 18 C0 79 35 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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