Task 38644167
| Name | shp2_A20_A03_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9611_7 |
| Workunit | 31589687 |
| Created | 8 May 2026, 6:32:37 UTC |
| Sent | 8 May 2026, 6:33:00 UTC |
| Report deadline | 13 May 2026, 6:33:00 UTC |
| Received | 8 May 2026, 10:05:21 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651345 |
| Run time | 28 min 12 sec |
| CPU time | 28 min 12 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 | 937.44 MB |
| Peak swap size | 13.45 GB |
| Peak disk usage | 2.82 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>
04:38:23 (16216): wrapper (7.9.26016): starting
04:38:23 (16216): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A03_0.pdb
QB_A20_A03_0.xml
QB_A20_A03.inpcrd
QB_A20_A03_input.yaml
QB_A20_A03.pdb
QB_A20_A03.prmtop
QB_A20_A03_sys.xml
run.bat
run.sh
04:38:24 (16216): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:38:24 (16216): 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
05:05:08 (16216): C:/Windows/system32/cmd.exe exited; CPU time 1692.796875
05:05:08 (16216): app exit status: 0x16
05:05:08 (16216): 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: 19442353 bytes.
Dumping objects ->
{3835567} normal block at 0x000001D7E255AC00, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835556} normal block at 0x000001D7E255AA40, 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 0x000001D7E255A810, 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 0x000001D7E255AEA0, 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 0x000001D7E255AB20, 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 0x000001D7E434EA30, 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 0x000001D7E43680F0, 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 0x000001D7E2560930, 8 bytes long.
Data: < ½â× > 00 00 BD E2 D7 01 00 00
{3834701} normal block at 0x000001D7E4368220, 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 0x000001D7E25608E0, 8 bytes long.
Data: <`å=ä× > 60 E5 3D E4 D7 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001D7E254D3C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001D7E25490A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x000001D7E2560CF0, 16 bytes long.
Data: < ¸Uâ× > 98 B8 55 E2 D7 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001D7E2560610, 16 bytes long.
Data: <p¸Uâ× > 70 B8 55 E2 D7 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D7E255C040, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x000001D7E2560480, 16 bytes long.
Data: <H¸Uâ× > 48 B8 55 E2 D7 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D7E2560430, 16 bytes long.
Data: < ¸Uâ× > 20 B8 55 E2 D7 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D7E2560390, 16 bytes long.
Data: <ø·Uâ× > F8 B7 55 E2 D7 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D7E2560CA0, 16 bytes long.
Data: <зUâ× > D0 B7 55 E2 D7 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001D7E255A8F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x000001D7E2560C00, 16 bytes long.
Data: <(±Tâ× > 28 B1 54 E2 D7 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001D7E255BCE0, 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 0x000001D7E2560BB0, 16 bytes long.
Data: < ±Tâ× > 00 B1 54 E2 D7 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D7E2560B60, 16 bytes long.
Data: <Ø°Tâ× > D8 B0 54 E2 D7 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D7E2560160, 16 bytes long.
Data: <°°Tâ× > B0 B0 54 E2 D7 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D7E2560B10, 16 bytes long.
Data: < °Tâ× > 88 B0 54 E2 D7 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D7E25600C0, 16 bytes long.
Data: <`°Tâ× > 60 B0 54 E2 D7 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D7E25602A0, 16 bytes long.
Data: <8°Tâ× > 38 B0 54 E2 D7 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D7E255C400, 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 0x000001D7E25607A0, 16 bytes long.
Data: < °Tâ× > 10 B0 54 E2 D7 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001D7E254B010, 320 bytes long.
Data: <  Vâ× ÄUâ× > A0 07 56 E2 D7 01 00 00 00 C4 55 E2 D7 01 00 00
{272} normal block at 0x000001D7E2560250, 16 bytes long.
Data: <°·Uâ× > B0 B7 55 E2 D7 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001D7E25609D0, 16 bytes long.
Data: < ·Uâ× > 88 B7 55 E2 D7 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D7E255BC20, 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 0x000001D7E2560750, 16 bytes long.
Data: <`·Uâ× > 60 B7 55 E2 D7 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D7E255C100, 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 0x000001D7E2560AC0, 16 bytes long.
Data: <¨¶Uâ× > A8 B6 55 E2 D7 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D7E2560A20, 16 bytes long.
Data: < ¶Uâ× > 80 B6 55 E2 D7 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D7E2560200, 16 bytes long.
Data: <X¶Uâ× > 58 B6 55 E2 D7 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D7E2560980, 16 bytes long.
Data: <0¶Uâ× > 30 B6 55 E2 D7 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D7E2560890, 16 bytes long.
Data: < ¶Uâ× > 08 B6 55 E2 D7 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001D7E2560A70, 16 bytes long.
Data: <àµUâ× > E0 B5 55 E2 D7 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001D7E25606B0, 16 bytes long.
Data: <à¬Uâ× > E0 AC 55 E2 D7 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001D7E255ACE0, 40 bytes long.
Data: <° Vâ× 0ê4ä× > B0 06 56 E2 D7 01 00 00 30 EA 34 E4 D7 01 00 00
{258} normal block at 0x000001D7E25607F0, 16 bytes long.
Data: <ÀµUâ× > C0 B5 55 E2 D7 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001D7E2560660, 16 bytes long.
Data: < µUâ× > 98 B5 55 E2 D7 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001D7E255BBC0, 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 0x000001D7E255FFD0, 16 bytes long.
Data: <pµUâ× > 70 B5 55 E2 D7 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001D7E255B570, 992 bytes long.
Data: <ÐÿUâ× À»Uâ× > D0 FF 55 E2 D7 01 00 00 C0 BB 55 E2 D7 01 00 00
{90} normal block at 0x000001D7E255C7C0, 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 0x000001D7E254C0B0, 16 bytes long.
Data: <°ªUâ× > B0 AA 55 E2 D7 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001D7E255AAB0, 40 bytes long.
Data: <°ÀTâ× ÀÇUâ× > B0 C0 54 E2 D7 01 00 00 C0 C7 55 E2 D7 01 00 00
{67} normal block at 0x000001D7E254C510, 16 bytes long.
Data: < êQ-ö > 80 EA 51 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D7E254C010, 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 0x000001D7E254C470, 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 0x000001D7E254BF20, 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 0x000001D7E254BED0, 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 0x000001D7E254BBB0, 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 0x000001D7E254C290, 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 0x000001D7E254B7A0, 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 0x000001D7E254C3D0, 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 0x000001D7E254BE80, 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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