Task 38627706
| Name | MCL1_RE_A24_A20_r0_1-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-1-6-RND6533_3 |
| Workunit | 31577468 |
| Created | 24 Apr 2026, 12:58:06 UTC |
| Sent | 24 Apr 2026, 12:58:11 UTC |
| Report deadline | 29 Apr 2026, 12:58:11 UTC |
| Received | 25 Apr 2026, 9:41:16 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 591711 |
| Run time | 30 min 55 sec |
| CPU time | 29 min 21 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 36,131.66 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 475.76 MB |
| Peak swap size | 18.60 GB |
| Peak disk usage | 2.88 GB |
Stderr output
<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
11:10:21 (3768): wrapper (7.9.26016): starting
11:10:21 (3768): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A20_0.pdb
QB_A24_A20_0.xml
QB_A24_A20.inpcrd
QB_A24_A20_input.yaml
QB_A24_A20.pdb
QB_A24_A20.prmtop
QB_A24_A20_sys.xml
run.bat
run.sh
11:10:25 (3768): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:10:25 (3768): 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:\Boinc\005\slots\2\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:\Boinc\005\slots\2\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:\Boinc\005\slots\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "c:\Boinc\005\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "c:\Boinc\005\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "c:\Boinc\005\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "c:\Boinc\005\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\005\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\005\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\005\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\005\slots\2\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
11:39:34 (3768): C:/Windows/system32/cmd.exe exited; CPU time 1761.265625
11:39:34 (3768): app exit status: 0x16
11:39:34 (3768): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 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: 57284231 bytes.
Dumping objects ->
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{3835269} normal block at 0x0000019DECE24020, 32 bytes long.
Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835258} normal block at 0x0000019DECE23D20, 32 bytes long.
Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35
{3835247} normal block at 0x0000019DECE23FC0, 32 bytes long.
Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835236} normal block at 0x0000019DECE24A40, 32 bytes long.
Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C
{3835205} normal block at 0x0000019DEAFB86F0, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835194} normal block at 0x0000019DEAFDFF00, 140 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) : {3835191} normal block at 0x0000019DEAF89480, 8 bytes long.
Data: < šì > 00 00 9A EC 9D 01 00 00
{3834554} normal block at 0x0000019DEAFDF3A0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833949} normal block at 0x0000019DEAF897F0, 8 bytes long.
Data: < 8æì > A0 38 E6 EC 9D 01 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000019DEAF93AA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000019DEAF7B3E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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{288} normal block at 0x0000019DEAF8F300, 32 bytes long.
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{287} normal block at 0x0000019DEAF95620, 16 bytes long.
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{285} normal block at 0x0000019DEAF95580, 16 bytes long.
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{284} normal block at 0x0000019DEAF949F0, 16 bytes long.
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{283} normal block at 0x0000019DEAF8E220, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x0000019DEAF95940, 16 bytes long.
Data: < è÷ê > 88 E8 F7 EA 9D 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000019DEAF90200, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x0000019DEAF94C20, 16 bytes long.
Data: <`è÷ê > 60 E8 F7 EA 9D 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000019DEAF94EF0, 16 bytes long.
Data: <8è÷ê > 38 E8 F7 EA 9D 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000019DEAF94EA0, 16 bytes long.
Data: < è÷ê > 10 E8 F7 EA 9D 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000019DEAF95170, 16 bytes long.
Data: <èç÷ê > E8 E7 F7 EA 9D 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000019DEAF958F0, 16 bytes long.
Data: <ˍ֐ > C0 E7 F7 EA 9D 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000019DEAF94E00, 16 bytes long.
Data: < ç÷ê > 98 E7 F7 EA 9D 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000019DEAF8FC00, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x0000019DEAF958A0, 16 bytes long.
Data: <pç÷ê > 70 E7 F7 EA 9D 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000019DEAF7E770, 320 bytes long.
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{270} normal block at 0x0000019DEAF95850, 16 bytes long.
Data: <ð[ùê > F0 5B F9 EA 9D 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000019DEAF954E0, 16 bytes long.
Data: <È[ùê > C8 5B F9 EA 9D 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000019DEAF8FF60, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x0000019DEAF95300, 16 bytes long.
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{266} normal block at 0x0000019DEAF900E0, 32 bytes long.
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{265} normal block at 0x0000019DEAF94BD0, 16 bytes long.
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{264} normal block at 0x0000019DEAF94F40, 16 bytes long.
Data: <ÀZùê > C0 5A F9 EA 9D 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000019DEAF95800, 16 bytes long.
Data: < Zùê > 98 5A F9 EA 9D 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000019DEAF95490, 16 bytes long.
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{260} normal block at 0x0000019DEAF94E50, 16 bytes long.
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{258} normal block at 0x0000019DEAF94A90, 16 bytes long.
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{257} normal block at 0x0000019DEAF8E450, 40 bytes long.
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{256} normal block at 0x0000019DEAF95440, 16 bytes long.
Data: < Zùê > 00 5A F9 EA 9D 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000019DEAF953F0, 16 bytes long.
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{254} normal block at 0x0000019DEAF8F900, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x0000019DEAF95710, 16 bytes long.
Data: <°Yùê > B0 59 F9 EA 9D 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000019DEAF959B0, 992 bytes long.
Data: < Wùê ùøê > 10 57 F9 EA 9D 01 00 00 00 F9 F8 EA 9D 01 00 00
{88} normal block at 0x0000019DEAF8FE40, 32 bytes long.
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{87} normal block at 0x0000019DEAF89660, 16 bytes long.
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{86} normal block at 0x0000019DEAF8E060, 40 bytes long.
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{65} normal block at 0x0000019DEAF89430, 16 bytes long.
Data: < êC ÷ > 80 EA 43 20 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000019DEAF89FC0, 16 bytes long.
Data: <@éC ÷ > 40 E9 43 20 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000019DEAF89F70, 16 bytes long.
Data: <øW@ ÷ > F8 57 40 20 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000019DEAF89E80, 16 bytes long.
Data: <ØW@ ÷ > D8 57 40 20 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000019DEAF89610, 16 bytes long.
Data: <P @ ÷ > 50 04 40 20 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000019DEAF89CF0, 16 bytes long.
Data: <0 @ ÷ > 30 04 40 20 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000019DEAF89390, 16 bytes long.
Data: <à @ ÷ > E0 02 40 20 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000019DEAF895C0, 16 bytes long.
Data: < @ ÷ > 10 04 40 20 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000019DEAF896B0, 16 bytes long.
Data: <p @ ÷ > 70 04 40 20 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000019DEAF89F20, 16 bytes long.
Data: < À> ÷ > 18 C0 3E 20 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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