Task 38628131
| Name | cdk8_A07_A15_r0_2-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND7255_6 |
| Workunit | 31575190 |
| Created | 24 Apr 2026, 16:11:46 UTC |
| Sent | 24 Apr 2026, 16:11:57 UTC |
| Report deadline | 29 Apr 2026, 16:11:57 UTC |
| Received | 24 Apr 2026, 16:15:43 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 609285 |
| Run time | 2 min 6 sec |
| CPU time | 1 min 5 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 111,639.24 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 808.20 MB |
| Peak swap size | 13.50 GB |
| Peak disk usage | 1.42 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>
09:12:49 (50044): wrapper (7.9.26016): starting
09:12:49 (50044): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A15_0.pdb
QB_A07_A15_0.xml
QB_A07_A15.inpcrd
QB_A07_A15_input.yaml
QB_A07_A15.pdb
QB_A07_A15.prmtop
QB_A07_A15_sys.xml
run.bat
run.sh
09:12:50 (50044): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:12:50 (50044): 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\13\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\13\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\13\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\13\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\13\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\13\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\13\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\13\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\13\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\13\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\13\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
09:14:09 (50044): C:/Windows/system32/cmd.exe exited; CPU time 65.109375
09:14:09 (50044): app exit status: 0x16
09:14:09 (50044): 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: 1599179 bytes.
Dumping objects ->
{3835200} normal block at 0x000001474A5B5330, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835189} normal block at 0x000001474A5B51E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835178} normal block at 0x000001474A5B5100, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835167} normal block at 0x000001474A5B5020, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835156} normal block at 0x000001474A5B4F40, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835125} normal block at 0x000001474C3E9720, 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) : {3835112} normal block at 0x000001474A5AE060, 8 bytes long.
Data: < ÅJG > 00 00 C5 4A 47 01 00 00
{3833961} normal block at 0x000001474A5AD5C0, 8 bytes long.
Data: <0ØYJG > 30 D8 59 4A 47 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001474A5A0C20, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001474A5A2070, 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 0x000001474A5B6100, 16 bytes long.
Data: <Xm[JG > 58 6D 5B 4A 47 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001474A5B6060, 16 bytes long.
Data: <0m[JG > 30 6D 5B 4A 47 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001474A5AFD00, 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 0x000001474A5B5BB0, 16 bytes long.
Data: < m[JG > 08 6D 5B 4A 47 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001474A5B5F70, 16 bytes long.
Data: <àl[JG > E0 6C 5B 4A 47 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001474A5B66A0, 16 bytes long.
Data: <¸l[JG > B8 6C 5B 4A 47 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001474A5B6380, 16 bytes long.
Data: < l[JG > 90 6C 5B 4A 47 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001474A5B5410, 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 0x000001474A5B5ED0, 16 bytes long.
Data: <h ZJG > 68 08 5A 4A 47 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001474A5AF8E0, 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 0x000001474A5B6330, 16 bytes long.
Data: <@ ZJG > 40 08 5A 4A 47 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001474A5B60B0, 16 bytes long.
Data: < ZJG > 18 08 5A 4A 47 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001474A5B5A70, 16 bytes long.
Data: <ð ZJG > F0 07 5A 4A 47 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001474A5B5E30, 16 bytes long.
Data: <È ZJG > C8 07 5A 4A 47 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001474A5B65B0, 16 bytes long.
Data: <  ZJG > A0 07 5A 4A 47 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001474A5B62E0, 16 bytes long.
Data: <x ZJG > 78 07 5A 4A 47 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001474A5B0180, 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 0x000001474A5B5F20, 16 bytes long.
Data: <P ZJG > 50 07 5A 4A 47 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001474A5A0750, 320 bytes long.
Data: < _[JG [JG > 20 5F 5B 4A 47 01 00 00 80 01 5B 4A 47 01 00 00
{276} normal block at 0x000001474A5B61A0, 16 bytes long.
Data: <pl[JG > 70 6C 5B 4A 47 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001474A5B6560, 16 bytes long.
Data: <Hl[JG > 48 6C 5B 4A 47 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001474A5B03C0, 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 0x000001474A5B66F0, 16 bytes long.
Data: < l[JG > 20 6C 5B 4A 47 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001474A5AFBE0, 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 0x000001474A5B6830, 16 bytes long.
Data: <hk[JG > 68 6B 5B 4A 47 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001474A5B6650, 16 bytes long.
Data: <@k[JG > 40 6B 5B 4A 47 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001474A5B64C0, 16 bytes long.
Data: < k[JG > 18 6B 5B 4A 47 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001474A5B6920, 16 bytes long.
Data: <ðj[JG > F0 6A 5B 4A 47 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001474A5B6290, 16 bytes long.
Data: <Èj[JG > C8 6A 5B 4A 47 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001474A5B68D0, 16 bytes long.
Data: < j[JG > A0 6A 5B 4A 47 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001474A5B6010, 16 bytes long.
Data: <PR[JG > 50 52 5B 4A 47 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001474A5B5250, 40 bytes long.
Data: < `[JG —>LG > 10 60 5B 4A 47 01 00 00 20 97 3E 4C 47 01 00 00
{262} normal block at 0x000001474A5B67E0, 16 bytes long.
Data: < j[JG > 80 6A 5B 4A 47 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001474A5B6880, 16 bytes long.
Data: <Xj[JG > 58 6A 5B 4A 47 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001474A5AFB20, 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 0x000001474A5B5B10, 16 bytes long.
Data: <0j[JG > 30 6A 5B 4A 47 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001474A5B6A30, 992 bytes long.
Data: < [[JG ûZJG > 10 5B 5B 4A 47 01 00 00 20 FB 5A 4A 47 01 00 00
{94} normal block at 0x000001474A5B0420, 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 0x000001474A5AE240, 16 bytes long.
Data: <ðÜYJG > F0 DC 59 4A 47 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001474A59DCF0, 40 bytes long.
Data: <@âZJG [JG > 40 E2 5A 4A 47 01 00 00 20 04 5B 4A 47 01 00 00
{71} normal block at 0x000001474A5AE1F0, 16 bytes long.
Data: < ê•ë÷ > 80 EA 95 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001474A5AD570, 16 bytes long.
Data: <@é•ë÷ > 40 E9 95 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001474A5AD2F0, 16 bytes long.
Data: <øW’ë÷ > F8 57 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001474A5ADE80, 16 bytes long.
Data: <ØW’ë÷ > D8 57 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001474A5ADF70, 16 bytes long.
Data: <P ’ë÷ > 50 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001474A5AD890, 16 bytes long.
Data: <0 ’ë÷ > 30 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001474A5ADA20, 16 bytes long.
Data: <à ’ë÷ > E0 02 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001474A5ADC00, 16 bytes long.
Data: < ’ë÷ > 10 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001474A5ADD90, 16 bytes long.
Data: <p ’ë÷ > 70 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001474A5AD840, 16 bytes long.
Data: < À ë÷ > 18 C0 90 EB F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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