Task 38644095
| Name | shp2_A20_A10_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3780_8 |
| Workunit | 31589698 |
| Created | 8 May 2026, 3:45:30 UTC |
| Sent | 8 May 2026, 3:45:34 UTC |
| Report deadline | 13 May 2026, 3:45:34 UTC |
| Received | 8 May 2026, 4:18:42 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 650843 |
| Run time | 31 min 3 sec |
| CPU time | 30 min 30 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 19,187.22 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 764.81 MB |
| Peak swap size | 8.54 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
23:46:31 (9876): wrapper (7.9.26016): starting
23:46:31 (9876): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A10_0.pdb
QB_A20_A10_0.xml
QB_A20_A10.inpcrd
QB_A20_A10_input.yaml
QB_A20_A10.pdb
QB_A20_A10.prmtop
QB_A20_A10_sys.xml
run.bat
run.sh
23:46:33 (9876): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:46:33 (9876): 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\19\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\19\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\19\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\19\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\19\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\19\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
00:16:43 (9876): C:/Windows/system32/cmd.exe exited; CPU time 1830.968750
00:16:43 (9876): app exit status: 0x16
00:16:43 (9876): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 32144939 bytes.
Dumping objects ->
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{3835222} normal block at 0x000001CFF61739C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835211} normal block at 0x000001CFF6173D40, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835200} normal block at 0x000001CFF6173950, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835189} normal block at 0x000001CFF61738E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835158} normal block at 0x000001CFF7EF8BA0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835147} normal block at 0x000001CFF7F0DB90, 102 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) : {3835144} normal block at 0x000001CFF616EB20, 8 bytes long.
Data: < öÏ > 00 00 13 F6 CF 01 00 00
{3834548} normal block at 0x000001CFF7F0DAE0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x000001CFF616E670, 8 bytes long.
Data: <`;ø÷Ï > 60 3B F8 F7 CF 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001CFF6171090, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001CFF6165EA0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001CFF61745D0, 16 bytes long.
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{296} normal block at 0x000001CFF6174940, 16 bytes long.
Data: < W öÏ > A0 57 17 F6 CF 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001CFF616FB60, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001CFF6174580, 16 bytes long.
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Data: <PW öÏ > 50 57 17 F6 CF 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001CFF61744E0, 16 bytes long.
Data: <(W öÏ > 28 57 17 F6 CF 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001CFF6175160, 16 bytes long.
Data: < W öÏ > 00 57 17 F6 CF 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CFF6173DB0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001CFF61752F0, 16 bytes long.
Data: <8 öÏ > 38 8F 16 F6 CF 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001CFF616F860, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001CFF6174B70, 16 bytes long.
Data: < öÏ > 10 8F 16 F6 CF 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001CFF6175200, 16 bytes long.
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{284} normal block at 0x000001CFF6175430, 16 bytes long.
Data: <ÀŽ öÏ > C0 8E 16 F6 CF 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CFF6174F30, 16 bytes long.
Data: < Ž öÏ > 98 8E 16 F6 CF 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CFF6174B20, 16 bytes long.
Data: <pŽ öÏ > 70 8E 16 F6 CF 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CFF61752A0, 16 bytes long.
Data: <HŽ öÏ > 48 8E 16 F6 CF 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CFF6170040, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001CFF6174A80, 16 bytes long.
Data: < Ž öÏ > 20 8E 16 F6 CF 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CFF6168E20, 320 bytes long.
Data: < J öÏ @ öÏ > 80 4A 17 F6 CF 01 00 00 40 00 17 F6 CF 01 00 00
{277} normal block at 0x000001CFF61748F0, 16 bytes long.
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{276} normal block at 0x000001CFF61753E0, 16 bytes long.
Data: <¸V öÏ > B8 56 17 F6 CF 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001CFF6170220, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001CFF6174990, 16 bytes long.
Data: < V öÏ > 90 56 17 F6 CF 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001CFF6170340, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001CFF6174850, 16 bytes long.
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{271} normal block at 0x000001CFF6174A30, 16 bytes long.
Data: <°U öÏ > B0 55 17 F6 CF 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001CFF61750C0, 16 bytes long.
Data: < U öÏ > 88 55 17 F6 CF 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CFF6174670, 16 bytes long.
Data: <`U öÏ > 60 55 17 F6 CF 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CFF6174D00, 16 bytes long.
Data: <8U öÏ > 38 55 17 F6 CF 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CFF6174DF0, 16 bytes long.
Data: < U öÏ > 10 55 17 F6 CF 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001CFF6175250, 16 bytes long.
Data: <0: öÏ > 30 3A 17 F6 CF 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CFF6173A30, 40 bytes long.
Data: <PR öÏ  ‹ï÷Ï > 50 52 17 F6 CF 01 00 00 A0 8B EF F7 CF 01 00 00
{263} normal block at 0x000001CFF6174800, 16 bytes long.
Data: <ðT öÏ > F0 54 17 F6 CF 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001CFF6174CB0, 16 bytes long.
Data: <ÈT öÏ > C8 54 17 F6 CF 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CFF61702E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001CFF61747B0, 16 bytes long.
Data: < T öÏ > A0 54 17 F6 CF 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001CFF61754A0, 992 bytes long.
Data: <°G öÏ à öÏ > B0 47 17 F6 CF 01 00 00 E0 02 17 F6 CF 01 00 00
{95} normal block at 0x000001CFF616FDA0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001CFF616F0C0, 16 bytes long.
Data: <àì öÏ > E0 EC 15 F6 CF 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001CFF615ECE0, 40 bytes long.
Data: <Àð öÏ  ý öÏ > C0 F0 16 F6 CF 01 00 00 A0 FD 16 F6 CF 01 00 00
{72} normal block at 0x000001CFF616F340, 16 bytes long.
Data: < ê`þ÷ > 80 EA 60 FE F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001CFF616F430, 16 bytes long.
Data: <@é`þ÷ > 40 E9 60 FE F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001CFF616F390, 16 bytes long.
Data: <øW]þ÷ > F8 57 5D FE F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001CFF616EAD0, 16 bytes long.
Data: <ØW]þ÷ > D8 57 5D FE F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001CFF616EFD0, 16 bytes long.
Data: <P ]þ÷ > 50 04 5D FE F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CFF616F480, 16 bytes long.
Data: <0 ]þ÷ > 30 04 5D FE F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CFF616ED00, 16 bytes long.
Data: <à ]þ÷ > E0 02 5D FE F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CFF616E850, 16 bytes long.
Data: < ]þ÷ > 10 04 5D FE F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CFF616E7B0, 16 bytes long.
Data: <p ]þ÷ > 70 04 5D FE F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CFF616EA80, 16 bytes long.
Data: < À[þ÷ > 18 C0 5B FE F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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