Task 38600375
| Name | BACE_A29_A26_r0_3-QUICO_ATM_GAFF2_NAGL_BACE-1-6-RND9642_0 |
| Workunit | 31555114 |
| Created | 9 Apr 2026, 3:05:43 UTC |
| Sent | 9 Apr 2026, 3:05:46 UTC |
| Report deadline | 14 Apr 2026, 3:05:46 UTC |
| Received | 9 Apr 2026, 4:45:43 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 650109 |
| Run time | 1 hours 39 min 57 sec |
| CPU time | 1 hours 52 min 43 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 109,329.43 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 678.90 MB |
| Peak swap size | 19.16 GB |
| Peak disk usage | 3.66 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>
10:06:34 (25872): wrapper (7.9.26016): starting
10:06:34 (25872): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A26_0.pdb
QB_A29_A26_0.xml
QB_A29_A26.inpcrd
QB_A29_A26_input.yaml
QB_A29_A26.pdb
QB_A29_A26.prmtop
QB_A29_A26_sys.xml
run.bat
run.sh
10:06:35 (25872): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:06:35 (25872): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
11:43:49 (25872): C:/Windows/system32/cmd.exe exited; CPU time 6763.343750
11:43:49 (25872): app exit status: 0x16
11:43:49 (25872): 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: 71079307 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
{3835326} normal block at 0x0000023E76615F00, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835315} normal block at 0x0000023E76615870, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835304} normal block at 0x0000023E76615C60, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835293} normal block at 0x0000023E766156B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835262} normal block at 0x0000023E784C2190, 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) : {3835249} normal block at 0x0000023E765F1590, 8 bytes long.
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{3833957} normal block at 0x0000023E765F17C0, 8 bytes long.
Data: <° av> > B0 8D 61 76 3E 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000023E765F1FC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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{293} normal block at 0x0000023E765E7320, 16 bytes long.
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{292} normal block at 0x0000023E765EBC40, 32 bytes long.
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{291} normal block at 0x0000023E765E70F0, 16 bytes long.
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{290} normal block at 0x0000023E765E7050, 16 bytes long.
Data: <°2_v> > B0 32 5F 76 3E 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000023E765E7000, 16 bytes long.
Data: < 2_v> > 88 32 5F 76 3E 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000023E765E7F00, 16 bytes long.
Data: <`2_v> > 60 32 5F 76 3E 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000023E765EDC50, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x0000023E765E6FB0, 16 bytes long.
Data: <x¨]v> > 78 A8 5D 76 3E 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000023E765EBFA0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x0000023E765E7690, 16 bytes long.
Data: <P¨]v> > 50 A8 5D 76 3E 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000023E765E7640, 16 bytes long.
Data: <(¨]v> > 28 A8 5D 76 3E 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023E765E70A0, 16 bytes long.
Data: < ¨]v> > 00 A8 5D 76 3E 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023E765E72D0, 16 bytes long.
Data: <ا]v> > D8 A7 5D 76 3E 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000023E765F1680, 16 bytes long.
Data: <°§]v> > B0 A7 5D 76 3E 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023E765F1630, 16 bytes long.
Data: < §]v> > 88 A7 5D 76 3E 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000023E765EC1E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x0000023E765F15E0, 16 bytes long.
Data: <`§]v> > 60 A7 5D 76 3E 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000023E765DA760, 320 bytes long.
Data: <à _v> àÁ^v> > E0 15 5F 76 3E 02 00 00 E0 C1 5E 76 3E 02 00 00
{274} normal block at 0x0000023E765F14F0, 16 bytes long.
Data: <@2_v> > 40 32 5F 76 3E 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023E765F1540, 16 bytes long.
Data: < 2_v> > 18 32 5F 76 3E 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000023E765ECAE0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x0000023E765F1400, 16 bytes long.
Data: <ð1_v> > F0 31 5F 76 3E 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000023E765ECA80, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x0000023E765F1950, 16 bytes long.
Data: <81_v> > 38 31 5F 76 3E 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000023E765F1770, 16 bytes long.
Data: < 1_v> > 10 31 5F 76 3E 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023E765F1B30, 16 bytes long.
Data: <è0_v> > E8 30 5F 76 3E 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000023E765F1900, 16 bytes long.
Data: <À0_v> > C0 30 5F 76 3E 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000023E765F19F0, 16 bytes long.
Data: < 0_v> > 98 30 5F 76 3E 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023E765F1AE0, 16 bytes long.
Data: <p0_v> > 70 30 5F 76 3E 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000023E765F19A0, 16 bytes long.
Data: <Ðß^v> > D0 DF 5E 76 3E 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000023E765EDFD0, 40 bytes long.
Data: <  _v> !Lx> > A0 19 5F 76 3E 02 00 00 90 21 4C 78 3E 02 00 00
{260} normal block at 0x0000023E765F18B0, 16 bytes long.
Data: <P0_v> > 50 30 5F 76 3E 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000023E765F1A90, 16 bytes long.
Data: <(0_v> > 28 30 5F 76 3E 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000023E765EC8A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x0000023E765F1A40, 16 bytes long.
Data: < 0_v> > 00 30 5F 76 3E 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000023E765F3000, 992 bytes long.
Data: <@ _v>  È^v> > 40 1A 5F 76 3E 02 00 00 A0 C8 5E 76 3E 02 00 00
{92} normal block at 0x0000023E765EBCA0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x0000023E765E7C80, 16 bytes long.
Data: <pÛ^v> > 70 DB 5E 76 3E 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000023E765EDB70, 40 bytes long.
Data: < |^v>  ¼^v> > 80 7C 5E 76 3E 02 00 00 A0 BC 5E 76 3E 02 00 00
{69} normal block at 0x0000023E765E77D0, 16 bytes long.
Data: < ê¸À÷ > 80 EA B8 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000023E765E76E0, 16 bytes long.
Data: <@é¸À÷ > 40 E9 B8 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000023E765E79B0, 16 bytes long.
Data: <øWµÀ÷ > F8 57 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000023E765E7280, 16 bytes long.
Data: <ØWµÀ÷ > D8 57 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000023E765E7230, 16 bytes long.
Data: <P µÀ÷ > 50 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000023E765E73C0, 16 bytes long.
Data: <0 µÀ÷ > 30 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000023E765E7BE0, 16 bytes long.
Data: <à µÀ÷ > E0 02 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000023E765E78C0, 16 bytes long.
Data: < µÀ÷ > 10 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000023E765E7870, 16 bytes long.
Data: <p µÀ÷ > 70 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000023E765E7780, 16 bytes long.
Data: < À³À÷ > 18 C0 B3 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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