Task 38644328
| Name | shp2_A22_A13_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6535_4 |
| Workunit | 31589747 |
| Created | 8 May 2026, 13:05:18 UTC |
| Sent | 8 May 2026, 13:05:21 UTC |
| Report deadline | 13 May 2026, 13:05:21 UTC |
| Received | 8 May 2026, 13:58:29 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651345 |
| Run time | 3 min 58 sec |
| CPU time | 3 min 28 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 36,135.86 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 759.53 MB |
| Peak swap size | 13.11 GB |
| Peak disk usage | 2.81 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>
08:54:19 (16316): wrapper (7.9.26016): starting
08:54:19 (16316): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A13_0.pdb
QB_A22_A13_0.xml
QB_A22_A13.inpcrd
QB_A22_A13_input.yaml
QB_A22_A13.pdb
QB_A22_A13.prmtop
QB_A22_A13_sys.xml
run.bat
run.sh
08:54:20 (16316): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:54:20 (16316): 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
08:57:43 (16316): C:/Windows/system32/cmd.exe exited; CPU time 208.781250
08:57:43 (16316): app exit status: 0x16
08:57:43 (16316): 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: 2540605 bytes.
Dumping objects ->
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{3835556} normal block at 0x00000260B8158AA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835545} normal block at 0x00000260B8158DB0, 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 0x00000260B81589C0, 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 0x00000260B8158C60, 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 0x00000260B9EFDF40, 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 0x00000260B8149970, 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 0x00000260B815E660, 8 bytes long.
Data: < ¸` > 00 00 80 B8 60 02 00 00
{3834701} normal block at 0x00000260B8149B00, 235 bytes long.
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Data: <@éß¹` > 40 E9 DF B9 60 02 00 00
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{284} normal block at 0x00000260B815EED0, 16 bytes long.
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Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x00000260B815E250, 16 bytes long.
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{280} normal block at 0x00000260B815E2F0, 16 bytes long.
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{279} normal block at 0x00000260B815E5C0, 16 bytes long.
Data: <𣠸` > F0 A3 14 B8 60 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000260B815E4D0, 16 bytes long.
Data: <È£ ¸` > C8 A3 14 B8 60 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000260B815E340, 16 bytes long.
Data: < £ ¸` > A0 A3 14 B8 60 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000260B815E1B0, 16 bytes long.
Data: <x£ ¸` > 78 A3 14 B8 60 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000260B8159D60, 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 0x00000260B815EA70, 16 bytes long.
Data: <P£ ¸` > 50 A3 14 B8 60 02 00 00 00 00 00 00 00 00 00 00
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Data: <  ¸` > A0 98 15 B8 60 02 00 00 00 00 00 00 00 00 00 00
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Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
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{264} normal block at 0x00000260B815E110, 16 bytes long.
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{259} normal block at 0x00000260B81588E0, 40 bytes long.
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{257} normal block at 0x00000260B815EDE0, 16 bytes long.
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{256} normal block at 0x00000260B815A180, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
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Data: < â ¸` ¡ ¸` > 00 E2 15 B8 60 02 00 00 80 A1 15 B8 60 02 00 00
{90} normal block at 0x00000260B8159EE0, 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 0x00000260B814B840, 16 bytes long.
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{88} normal block at 0x00000260B8158FE0, 40 bytes long.
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Data: < êQ-ö > 80 EA 51 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000260B814BE30, 16 bytes long.
Data: <@éQ-ö > 40 E9 51 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000260B814C1F0, 16 bytes long.
Data: <øWN-ö > F8 57 4E 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000260B814C150, 16 bytes long.
Data: <ØWN-ö > D8 57 4E 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000260B814C330, 16 bytes long.
Data: <P N-ö > 50 04 4E 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000260B814BE80, 16 bytes long.
Data: <0 N-ö > 30 04 4E 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000260B814C2E0, 16 bytes long.
Data: <à N-ö > E0 02 4E 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000260B814C380, 16 bytes long.
Data: < N-ö > 10 04 4E 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000260B814BA20, 16 bytes long.
Data: <p N-ö > 70 04 4E 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000260B814C0B0, 16 bytes long.
Data: < ÀL-ö > 18 C0 4C 2D F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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