Task 38636872
| Name | cdk8_A31_A24_r0_3-QUICO_ATM_OpenFF23_NAGL_cdk8-3-6-RND0498_0 |
| Workunit | 31585025 |
| Created | 29 Apr 2026, 11:37:53 UTC |
| Sent | 29 Apr 2026, 11:38:01 UTC |
| Report deadline | 4 May 2026, 11:38:01 UTC |
| Received | 29 Apr 2026, 16:11:09 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 640529 |
| Run time | 3 hours 6 min 16 sec |
| CPU time | 3 hours 5 min 27 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 12,960.92 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 854.20 MB |
| Peak swap size | 5.63 GB |
| Peak disk usage | 3.20 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
06:04:03 (5188): wrapper (7.9.26016): starting
06:04:03 (5188): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A24_0.pdb
QB_A31_A24_0.xml
QB_A31_A24.inpcrd
QB_A31_A24_input.yaml
QB_A31_A24.pdb
QB_A31_A24.prmtop
QB_A31_A24_sys.xml
run.bat
run.sh
06:04:05 (5188): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:04:05 (5188): 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 'D:\BOINC\slots\6\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 'D:\BOINC\slots\6\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 "D:\BOINC\slots\6\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\BOINC\slots\6\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\BOINC\slots\6\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\6\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\6\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\6\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
09:09:35 (5188): C:/Windows/system32/cmd.exe exited; CPU time 11127.156250
09:09:35 (5188): app exit status: 0x16
09:09:35 (5188): called boinc_finish(195)
0 bytes in 0 Free Blocks.
176 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: 128290739 bytes.
Dumping objects ->
{3835201} normal block at 0x000001EDB4C89780, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835190} normal block at 0x000001EDB69F4400, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835179} normal block at 0x000001EDB69F43A0, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835168} normal block at 0x000001EDB69F55A0, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835157} normal block at 0x000001EDB69F4340, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{3835126} normal block at 0x000001EDB4C89940, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {3835113} normal block at 0x000001EDB4C7DAF0, 8 bytes long.
Data: < µí > 00 00 0B B5 ED 01 00 00
{3833959} normal block at 0x000001EDB4C7DC30, 8 bytes long.
Data: <Ð Ç´í > D0 20 C7 B4 ED 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001EDB4C74AC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001EDB4C75F60, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001EDB4C8A6E0, 16 bytes long.
Data: <è²È´í > E8 B2 C8 B4 ED 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001EDB4C8AF00, 16 bytes long.
Data: <À²È´í > C0 B2 C8 B4 ED 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001EDB4C82E40, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001EDB4C8A460, 16 bytes long.
Data: < ²È´í > 98 B2 C8 B4 ED 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001EDB4C8AEB0, 16 bytes long.
Data: <p²È´í > 70 B2 C8 B4 ED 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001EDB4C8A5A0, 16 bytes long.
Data: <H²È´í > 48 B2 C8 B4 ED 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001EDB4C8A190, 16 bytes long.
Data: < ²È´í > 20 B2 C8 B4 ED 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001EDB4C898D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001EDB4C8AE60, 16 bytes long.
Data: <8 Ç´í > 38 17 C7 B4 ED 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001EDB4C83980, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001EDB4C8A280, 16 bytes long.
Data: < Ç´í > 10 17 C7 B4 ED 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001EDB4C8AD20, 16 bytes long.
Data: <è Ç´í > E8 16 C7 B4 ED 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001EDB4C8AB90, 16 bytes long.
Data: <À Ç´í > C0 16 C7 B4 ED 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001EDB4C8AC30, 16 bytes long.
Data: < Ç´í > 98 16 C7 B4 ED 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001EDB4C8A8C0, 16 bytes long.
Data: <p Ç´í > 70 16 C7 B4 ED 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001EDB4C8AA00, 16 bytes long.
Data: <H Ç´í > 48 16 C7 B4 ED 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001EDB4C82C00, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001EDB4C8A4B0, 16 bytes long.
Data: < Ç´í > 20 16 C7 B4 ED 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001EDB4C71620, 320 bytes long.
Data: <°¤È´í ,È´í > B0 A4 C8 B4 ED 01 00 00 00 2C C8 B4 ED 01 00 00
{275} normal block at 0x000001EDB4C8A7D0, 16 bytes long.
Data: < ²È´í > 00 B2 C8 B4 ED 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001EDB4C8A140, 16 bytes long.
Data: <رȴí > D8 B1 C8 B4 ED 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001EDB4C839E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001EDB4C8A9B0, 16 bytes long.
Data: <°±È´í > B0 B1 C8 B4 ED 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001EDB4C82D80, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001EDB4C8A410, 16 bytes long.
Data: <ø°È´í > F8 B0 C8 B4 ED 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001EDB4C8AAF0, 16 bytes long.
Data: <аȴí > D0 B0 C8 B4 ED 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001EDB4C8A3C0, 16 bytes long.
Data: <¨°È´í > A8 B0 C8 B4 ED 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001EDB4C8ABE0, 16 bytes long.
Data: < °È´í > 80 B0 C8 B4 ED 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001EDB4C8AE10, 16 bytes long.
Data: <X°È´í > 58 B0 C8 B4 ED 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001EDB4C8A960, 16 bytes long.
Data: <0°È´í > 30 B0 C8 B4 ED 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001EDB4C8A640, 16 bytes long.
Data: <À•È´í > C0 95 C8 B4 ED 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001EDB4C895C0, 40 bytes long.
Data: <@¦È´í @ È´í > 40 A6 C8 B4 ED 01 00 00 40 99 C8 B4 ED 01 00 00
{261} normal block at 0x000001EDB4C8A780, 16 bytes long.
Data: < °È´í > 10 B0 C8 B4 ED 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001EDB4C8A370, 16 bytes long.
Data: <è¯È´í > E8 AF C8 B4 ED 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001EDB4C830E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001EDB4C8A550, 16 bytes long.
Data: <À¯È´í > C0 AF C8 B4 ED 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001EDB4C8AFC0, 992 bytes long.
Data: <P¥È´í à0È´í > 50 A5 C8 B4 ED 01 00 00 E0 30 C8 B4 ED 01 00 00
{93} normal block at 0x000001EDB4C83320, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001EDB4C7D1E0, 16 bytes long.
Data: < &Ç´í > 10 26 C7 B4 ED 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001EDB4C72610, 40 bytes long.
Data: <àÑÇ´í 3È´í > E0 D1 C7 B4 ED 01 00 00 20 33 C8 B4 ED 01 00 00
{70} normal block at 0x000001EDB4C7D500, 16 bytes long.
Data: < ê0†ö > 80 EA 30 86 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001EDB4C7DB90, 16 bytes long.
Data: <@é0†ö > 40 E9 30 86 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001EDB4C7D230, 16 bytes long.
Data: <øW-†ö > F8 57 2D 86 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001EDB4C7DB40, 16 bytes long.
Data: <ØW-†ö > D8 57 2D 86 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001EDB4C7D5A0, 16 bytes long.
Data: <P -†ö > 50 04 2D 86 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001EDB4C7D690, 16 bytes long.
Data: <0 -†ö > 30 04 2D 86 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001EDB4C7D2D0, 16 bytes long.
Data: <à -†ö > E0 02 2D 86 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001EDB4C7D730, 16 bytes long.
Data: < -†ö > 10 04 2D 86 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001EDB4C7D0A0, 16 bytes long.
Data: <p -†ö > 70 04 2D 86 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001EDB4C7DDC0, 16 bytes long.
Data: < À+†ö > 18 C0 2B 86 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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