Task 38643156
| Name | shp2_A26_A19_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2569_0 |
| Workunit | 31589768 |
| Created | 7 May 2026, 10:49:41 UTC |
| Sent | 7 May 2026, 10:50:28 UTC |
| Report deadline | 12 May 2026, 10:50:28 UTC |
| Received | 8 May 2026, 4:28:05 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 585486 |
| Run time | 49 min 37 sec |
| CPU time | 46 min 46 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 21,380.77 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 732.49 MB |
| Peak swap size | 7.04 GB |
| Peak disk usage | 3.69 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>
22:39:30 (1692): wrapper (7.9.26016): starting
22:39:30 (1692): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A19_0.pdb
QB_A26_A19_0.xml
QB_A26_A19.inpcrd
QB_A26_A19_input.yaml
QB_A26_A19.pdb
QB_A26_A19.prmtop
QB_A26_A19_sys.xml
run.bat
run.sh
22:39:37 (1692): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:39:37 (1692): 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\15\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\15\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\15\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\15\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\15\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\15\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
23:26:53 (1692): C:/Windows/system32/cmd.exe exited; CPU time 2806.468750
23:26:53 (1692): app exit status: 0x16
23:26:53 (1692): 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: 56803493 bytes.
Dumping objects ->
{3835263} normal block at 0x000001CA7AC8D730, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835252} normal block at 0x000001CA79055410, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835241} normal block at 0x000001CA79055090, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835230} normal block at 0x000001CA79055790, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835219} normal block at 0x000001CA79055640, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835188} normal block at 0x000001CA7ACDC070, 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) : {3835175} normal block at 0x000001CA7904DD60, 8 bytes long.
Data: < ·zÊ > 00 00 B7 7A CA 01 00 00
{3833961} normal block at 0x000001CA7904E350, 8 bytes long.
Data: <PÚ yÊ > 50 DA 03 79 CA 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001CA79041200, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001CA79042290, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000001CA79056600, 16 bytes long.
Data: < o yÊ > 88 6F 05 79 CA 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001CA79056740, 16 bytes long.
Data: <`o yÊ > 60 6F 05 79 CA 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001CA790500E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000001CA79056B00, 16 bytes long.
Data: <8o yÊ > 38 6F 05 79 CA 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001CA79056330, 16 bytes long.
Data: < o yÊ > 10 6F 05 79 CA 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001CA79056420, 16 bytes long.
Data: <èn yÊ > E8 6E 05 79 CA 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CA79056AB0, 16 bytes long.
Data: <Àn yÊ > C0 6E 05 79 CA 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001CA79055250, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000001CA790563D0, 16 bytes long.
Data: <¨õ yÊ > A8 F5 03 79 CA 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001CA79050680, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000001CA79055F20, 16 bytes long.
Data: < õ yÊ > 80 F5 03 79 CA 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CA79055F70, 16 bytes long.
Data: <Xõ yÊ > 58 F5 03 79 CA 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CA79056010, 16 bytes long.
Data: <0õ yÊ > 30 F5 03 79 CA 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CA790568D0, 16 bytes long.
Data: < õ yÊ > 08 F5 03 79 CA 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CA790569C0, 16 bytes long.
Data: <àô yÊ > E0 F4 03 79 CA 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CA79056100, 16 bytes long.
Data: <¸ô yÊ > B8 F4 03 79 CA 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001CA79050620, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000001CA79056920, 16 bytes long.
Data: < ô yÊ > 90 F4 03 79 CA 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001CA7903F490, 320 bytes long.
Data: < i yÊ yÊ > 20 69 05 79 CA 01 00 00 20 06 05 79 CA 01 00 00
{276} normal block at 0x000001CA790564C0, 16 bytes long.
Data: < n yÊ > A0 6E 05 79 CA 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001CA79055DE0, 16 bytes long.
Data: <xn yÊ > 78 6E 05 79 CA 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001CA7904FBA0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000001CA79055CA0, 16 bytes long.
Data: <Pn yÊ > 50 6E 05 79 CA 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001CA7904FF60, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000001CA79056060, 16 bytes long.
Data: < m yÊ > 98 6D 05 79 CA 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001CA790562E0, 16 bytes long.
Data: <pm yÊ > 70 6D 05 79 CA 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CA79056880, 16 bytes long.
Data: <Hm yÊ > 48 6D 05 79 CA 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CA790566F0, 16 bytes long.
Data: < m yÊ > 20 6D 05 79 CA 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CA79056A10, 16 bytes long.
Data: <øl yÊ > F8 6C 05 79 CA 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001CA79055D90, 16 bytes long.
Data: <Ðl yÊ > D0 6C 05 79 CA 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CA790567E0, 16 bytes long.
Data: <àQ yÊ > E0 51 05 79 CA 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001CA790551E0, 40 bytes long.
Data: <àg yÊ pÀÍzÊ > E0 67 05 79 CA 01 00 00 70 C0 CD 7A CA 01 00 00
{262} normal block at 0x000001CA79056A60, 16 bytes long.
Data: <°l yÊ > B0 6C 05 79 CA 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CA79055D40, 16 bytes long.
Data: < l yÊ > 88 6C 05 79 CA 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001CA7904FEA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000001CA79056B50, 16 bytes long.
Data: <`l yÊ > 60 6C 05 79 CA 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001CA79056C60, 992 bytes long.
Data: <Pk yÊ  þ yÊ > 50 6B 05 79 CA 01 00 00 A0 FE 04 79 CA 01 00 00
{94} normal block at 0x000001CA790504A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001CA7904DBD0, 16 bytes long.
Data: <Ðç yÊ > D0 E7 03 79 CA 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001CA7903E7D0, 40 bytes long.
Data: <ÐÛ yÊ   yÊ > D0 DB 04 79 CA 01 00 00 A0 04 05 79 CA 01 00 00
{71} normal block at 0x000001CA7904E260, 16 bytes long.
Data: < êýgö > 80 EA FD 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001CA7904DF90, 16 bytes long.
Data: <@éýgö > 40 E9 FD 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001CA7904DF40, 16 bytes long.
Data: <øWúgö > F8 57 FA 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001CA7904E170, 16 bytes long.
Data: <ØWúgö > D8 57 FA 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CA7904DE00, 16 bytes long.
Data: <P úgö > 50 04 FA 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CA7904DB80, 16 bytes long.
Data: <0 úgö > 30 04 FA 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CA7904E300, 16 bytes long.
Data: <à úgö > E0 02 FA 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CA7904E120, 16 bytes long.
Data: < úgö > 10 04 FA 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CA7904E1C0, 16 bytes long.
Data: <p úgö > 70 04 FA 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001CA7904E080, 16 bytes long.
Data: < Àøgö > 18 C0 F8 67 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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