Task 38629894
| Name | MCL1_RE_A34_A29_r0_2-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-5-6-RND4921_1 |
| Workunit | 31579256 |
| Created | 25 Apr 2026, 8:38:04 UTC |
| Sent | 25 Apr 2026, 8:38:16 UTC |
| Report deadline | 30 Apr 2026, 8:38:16 UTC |
| Received | 25 Apr 2026, 15:50:54 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648094 |
| Run time | 43 min 30 sec |
| CPU time | 36 min 18 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,155.10 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 466.20 MB |
| Peak swap size | 12.56 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>
10:07:24 (9080): wrapper (7.9.26016): starting
10:07:24 (9080): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A29_0.pdb
QB_A34_A29_0.xml
QB_A34_A29.inpcrd
QB_A34_A29_input.yaml
QB_A34_A29.pdb
QB_A34_A29.prmtop
QB_A34_A29_sys.xml
run.bat
run.sh
10:07:25 (9080): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:07:25 (9080): 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
10:50:14 (9080): C:/Windows/system32/cmd.exe exited; CPU time 2178.125000
10:50:14 (9080): app exit status: 0x16
10:50:14 (9080): 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: 30407329 bytes.
Dumping objects ->
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{3835545} normal block at 0x0000023782F55420, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835534} normal block at 0x0000023782F551F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835523} normal block at 0x0000023782F55340, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835492} normal block at 0x0000023784CB43A0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835481} normal block at 0x0000023784D13920, 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) : {3835478} normal block at 0x0000023782F4DD20, 8 bytes long.
Data: < „7 > 00 00 9D 84 37 02 00 00
{3834701} normal block at 0x0000023782F537A0, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833953} normal block at 0x0000023782F4D500, 8 bytes long.
Data: < Õó‚7 > 20 D5 F3 82 37 02 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000023782F40B90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000023782F41850, 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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Data: <ÀOõ‚7 > C0 4F F5 82 37 02 00 00 00 00 00 00 00 00 00 00
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{286} normal block at 0x0000023782F54120, 16 bytes long.
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{285} normal block at 0x0000023782F55490, 48 bytes long.
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{284} normal block at 0x0000023782F54580, 16 bytes long.
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{283} normal block at 0x0000023782F508C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x0000023782F548A0, 16 bytes long.
Data: < üó‚7 > 10 FC F3 82 37 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023782F53C70, 16 bytes long.
Data: <èûó‚7 > E8 FB F3 82 37 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000023782F53EF0, 16 bytes long.
Data: <Àûó‚7 > C0 FB F3 82 37 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023782F540D0, 16 bytes long.
Data: < ûó‚7 > 98 FB F3 82 37 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000023782F54210, 16 bytes long.
Data: <pûó‚7 > 70 FB F3 82 37 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000023782F54850, 16 bytes long.
Data: <Hûó‚7 > 48 FB F3 82 37 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000023782F51040, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x0000023782F54800, 16 bytes long.
Data: < ûó‚7 > 20 FB F3 82 37 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023782F3FB20, 320 bytes long.
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{272} normal block at 0x0000023782F543A0, 16 bytes long.
Data: <POõ‚7 > 50 4F F5 82 37 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000023782F547B0, 16 bytes long.
Data: <(Oõ‚7 > 28 4F F5 82 37 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000023782F50500, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x0000023782F54350, 16 bytes long.
Data: < Oõ‚7 > 00 4F F5 82 37 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000023782F50F80, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x0000023782F54030, 16 bytes long.
Data: <HNõ‚7 > 48 4E F5 82 37 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000023782F53DB0, 16 bytes long.
Data: < Nõ‚7 > 20 4E F5 82 37 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000023782F53B80, 16 bytes long.
Data: <øMõ‚7 > F8 4D F5 82 37 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023782F54260, 16 bytes long.
Data: <ÐMõ‚7 > D0 4D F5 82 37 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000023782F539A0, 16 bytes long.
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{262} normal block at 0x0000023782F54670, 16 bytes long.
Data: < Mõ‚7 > 80 4D F5 82 37 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000023782F54080, 16 bytes long.
Data: <ÐRõ‚7 > D0 52 F5 82 37 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000023782F552D0, 40 bytes long.
Data: < @õ‚7  CË„7 > 80 40 F5 82 37 02 00 00 A0 43 CB 84 37 02 00 00
{258} normal block at 0x0000023782F53D60, 16 bytes long.
Data: <`Mõ‚7 > 60 4D F5 82 37 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000023782F53C20, 16 bytes long.
Data: <8Mõ‚7 > 38 4D F5 82 37 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000023782F50440, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x0000023782F54300, 16 bytes long.
Data: < Mõ‚7 > 10 4D F5 82 37 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000023782F54D10, 992 bytes long.
Data: < Cõ‚7 @ õ‚7 > 00 43 F5 82 37 02 00 00 40 04 F5 82 37 02 00 00
{90} normal block at 0x0000023782F50680, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x0000023782F4D5A0, 16 bytes long.
Data: <0®ó‚7 > 30 AE F3 82 37 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x0000023782F3AE30, 40 bytes long.
Data: < Õô‚7 õ‚7 > A0 D5 F4 82 37 02 00 00 80 06 F5 82 37 02 00 00
{67} normal block at 0x0000023782F4D0A0, 16 bytes long.
Data: < ê+Åö > 80 EA 2B C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000023782F4D5F0, 16 bytes long.
Data: <@é+Åö > 40 E9 2B C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000023782F4DA50, 16 bytes long.
Data: <øW(Åö > F8 57 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000023782F4DAA0, 16 bytes long.
Data: <ØW(Åö > D8 57 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000023782F4DA00, 16 bytes long.
Data: <P (Åö > 50 04 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000023782F4DB40, 16 bytes long.
Data: <0 (Åö > 30 04 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000023782F4D960, 16 bytes long.
Data: <à (Åö > E0 02 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000023782F4D050, 16 bytes long.
Data: < (Åö > 10 04 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000023782F4DCD0, 16 bytes long.
Data: <p (Åö > 70 04 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000023782F4DD70, 16 bytes long.
Data: < À&Åö > 18 C0 26 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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