Task 38612494
| Name | MCL1_A09_A40_r0_5-QUICO_ATM_OpenFF_MCL1-4-6-RND8446_0 |
| Workunit | 31565101 |
| Created | 16 Apr 2026, 7:55:43 UTC |
| Sent | 16 Apr 2026, 7:55:44 UTC |
| Report deadline | 21 Apr 2026, 7:55:44 UTC |
| Received | 16 Apr 2026, 15:49:07 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 592673 |
| Run time | 3 hours 15 min 16 sec |
| CPU time | 2 hours 19 min |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 11,994.97 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 452.96 MB |
| Peak swap size | 6.55 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
14:35:15 (11888): wrapper (7.9.26016): starting
14:35:15 (11888): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A40_0.pdb
QB_A09_A40_0.xml
QB_A09_A40.inpcrd
QB_A09_A40_input.yaml
QB_A09_A40.pdb
QB_A09_A40.prmtop
QB_A09_A40_sys.xml
run.bat
run.sh
14:35:16 (11888): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:35:16 (11888): 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\4\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\4\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\4\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\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\4\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\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
17:47:51 (11888): C:/Windows/system32/cmd.exe exited; CPU time 8340.062500
17:47:51 (11888): app exit status: 0x16
17:47:51 (11888): called boinc_finish(195)
0 bytes in 0 Free Blocks.
656 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: 139864169 bytes.
Dumping objects ->
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835315} normal block at 0x000001B382784ED0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835304} normal block at 0x000001B382784CA0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835293} normal block at 0x000001B382784530, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835282} normal block at 0x000001B382784BC0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835251} normal block at 0x000001B3843AAFB0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835240} normal block at 0x000001B382758100, 200 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) : {3835237} normal block at 0x000001B3827604A0, 8 bytes long.
Data: < *„³ > 00 00 2A 84 B3 01 00 00
{3834587} normal block at 0x000001B382758430, 200 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833947} normal block at 0x000001B382760360, 8 bytes long.
Data: <0Šx‚³ > 30 8A 78 82 B3 01 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001B382760940, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B382745CE0, 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 0x000001B382756200, 16 bytes long.
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{283} normal block at 0x000001B382755DF0, 16 bytes long.
Data: <` v‚³ > 60 1D 76 82 B3 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B38275B0A0, 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 0x000001B382755DA0, 16 bytes long.
Data: <x\t‚³ > 78 5C 74 82 B3 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B38275C050, 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 0x000001B3827566B0, 16 bytes long.
Data: <P\t‚³ > 50 5C 74 82 B3 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B382756390, 16 bytes long.
Data: <(\t‚³ > 28 5C 74 82 B3 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B382756480, 16 bytes long.
Data: < \t‚³ > 00 5C 74 82 B3 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B382755D50, 16 bytes long.
Data: <Ø[t‚³ > D8 5B 74 82 B3 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B38275FFA0, 16 bytes long.
Data: <°[t‚³ > B0 5B 74 82 B3 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B38275FF50, 16 bytes long.
Data: < [t‚³ > 88 5B 74 82 B3 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B38275CE90, 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 0x000001B38275FF00, 16 bytes long.
Data: <`[t‚³ > 60 5B 74 82 B3 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B382745B60, 320 bytes long.
Data: < u‚³ Îu‚³ > 00 FF 75 82 B3 01 00 00 90 CE 75 82 B3 01 00 00
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Data: <@ v‚³ > 40 1D 76 82 B3 01 00 00 00 00 00 00 00 00 00 00
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Data: < v‚³ > 18 1D 76 82 B3 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B38275C9B0, 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 0x000001B382760400, 16 bytes long.
Data: <ð v‚³ > F0 1C 76 82 B3 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B38275CB90, 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 0x000001B3827604F0, 16 bytes long.
Data: <8 v‚³ > 38 1C 76 82 B3 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B3827602C0, 16 bytes long.
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{262} normal block at 0x000001B3827603B0, 16 bytes long.
Data: <è v‚³ > E8 1B 76 82 B3 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B382760310, 16 bytes long.
Data: <À v‚³ > C0 1B 76 82 B3 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B382760270, 16 bytes long.
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Data: <p v‚³ > 70 1B 76 82 B3 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001B382760590, 16 bytes long.
Data: < ­u‚³ > 20 AD 75 82 B3 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001B38275AD20, 40 bytes long.
Data: < v‚³ °¯:„³ > 90 05 76 82 B3 01 00 00 B0 AF 3A 84 B3 01 00 00
{255} normal block at 0x000001B382760090, 16 bytes long.
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{254} normal block at 0x000001B382760040, 16 bytes long.
Data: <( v‚³ > 28 1B 76 82 B3 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001B38275C470, 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 0x000001B38275FFF0, 16 bytes long.
Data: < v‚³ > 00 1B 76 82 B3 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001B382761B00, 992 bytes long.
Data: <ð u‚³ pÄu‚³ > F0 FF 75 82 B3 01 00 00 70 C4 75 82 B3 01 00 00
{87} normal block at 0x000001B38275CE30, 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 0x000001B3827560C0, 16 bytes long.
Data: < ©u‚³ > A0 A9 75 82 B3 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001B38275A9A0, 40 bytes long.
Data: <À`u‚³ 0Îu‚³ > C0 60 75 82 B3 01 00 00 30 CE 75 82 B3 01 00 00
{64} normal block at 0x000001B382756660, 16 bytes long.
Data: < ê>%ö > 80 EA 3E 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B382755FD0, 16 bytes long.
Data: <@é>%ö > 40 E9 3E 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B3827569D0, 16 bytes long.
Data: <øW;%ö > F8 57 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B382756570, 16 bytes long.
Data: <ØW;%ö > D8 57 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001B382756980, 16 bytes long.
Data: <P ;%ö > 50 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001B3827564D0, 16 bytes long.
Data: <0 ;%ö > 30 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001B382756A20, 16 bytes long.
Data: <à ;%ö > E0 02 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001B382756070, 16 bytes long.
Data: < ;%ö > 10 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001B382755C60, 16 bytes long.
Data: <p ;%ö > 70 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001B382756840, 16 bytes long.
Data: < À9%ö > 18 C0 39 25 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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