Task 38628915
| Name | cdk8_A10_A17_r0_3-QUICO_ATM_OpenFF23_NAGL_cdk8-1-6-RND4909_0 |
| Workunit | 31578484 |
| Created | 24 Apr 2026, 23:16:18 UTC |
| Sent | 24 Apr 2026, 23:16:40 UTC |
| Report deadline | 29 Apr 2026, 23:16:40 UTC |
| Received | 25 Apr 2026, 2:39:09 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 646979 |
| Run time | 3 hours 19 min 12 sec |
| CPU time | 3 hours 6 min 29 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 83,077.92 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 996.07 MB |
| Peak swap size | 10.59 GB |
| Peak disk usage | 3.25 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
���̃I�y���[�e�B���O �V�X�e���ł� (null) �͎��s����܂���B
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
08:18:43 (23864): wrapper (7.9.26016): starting
08:18:43 (23864): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A17_0.pdb
QB_A10_A17_0.xml
QB_A10_A17.inpcrd
QB_A10_A17_input.yaml
QB_A10_A17.pdb
QB_A10_A17.prmtop
QB_A10_A17_sys.xml
run.bat
run.sh
08:18:44 (23864): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:18:44 (23864): 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\24\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\24\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\24\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\24\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\24\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\24\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
11:37:11 (23864): C:/Windows/system32/cmd.exe exited; CPU time 11189.125000
11:37:11 (23864): app exit status: 0x16
11:37:11 (23864): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 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: 192576461 bytes.
Dumping objects ->
{3835581} normal block at 0x000001CEB351C340, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835570} normal block at 0x000001CEB351CCE0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835559} normal block at 0x000001CEB13F4D90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835548} normal block at 0x000001CEB13F5420, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835537} normal block at 0x000001CEB13F53B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835506} normal block at 0x000001CEB3564280, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835495} normal block at 0x000001CEB357D0A0, 100 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) : {3835492} normal block at 0x000001CEB13EDAB0, 8 bytes long.
Data: < <±Î > 00 00 3C B1 CE 01 00 00
{3834767} normal block at 0x000001CEB357C060, 100 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3834057} normal block at 0x000001CEB13ED330, 8 bytes long.
Data: < L±Î > 90 E9 4C B1 CE 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001CEB13E22D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001CEB13DEB30, 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 0x000001CEB13F56E0, 16 bytes long.
Data: < h?±Î > 88 68 3F B1 CE 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001CEB13F5EB0, 16 bytes long.
Data: <`h?±Î > 60 68 3F B1 CE 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001CEB13F1320, 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 0x000001CEB13F5FF0, 16 bytes long.
Data: <8h?±Î > 38 68 3F B1 CE 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001CEB13F5D70, 16 bytes long.
Data: < h?±Î > 10 68 3F B1 CE 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001CEB13F5870, 16 bytes long.
Data: < g?±Î > E8 67 3F B1 CE 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CEB13F5BE0, 16 bytes long.
Data: <Àg?±Î > C0 67 3F B1 CE 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001CEB13F4F50, 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 0x000001CEB13F5B90, 16 bytes long.
Data: < =±Î > F8 FD 3D B1 CE 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001CEB13F1260, 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 0x000001CEB13F62C0, 16 bytes long.
Data: <Ð =±Î > D0 FD 3D B1 CE 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CEB13F5690, 16 bytes long.
Data: <¨ =±Î > A8 FD 3D B1 CE 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CEB13F5D20, 16 bytes long.
Data: < =±Î > 80 FD 3D B1 CE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CEB13F5B40, 16 bytes long.
Data: <X =±Î > 58 FD 3D B1 CE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CEB13F5640, 16 bytes long.
Data: <0 =±Î > 30 FD 3D B1 CE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CEB13F5780, 16 bytes long.
Data: < =±Î > 08 FD 3D B1 CE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001CEB13F0D20, 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 0x000001CEB13F55A0, 16 bytes long.
Data: < =±Î > E0 FC 3D B1 CE 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001CEB13DFCE0, 320 bytes long.
Data: < U?±Î ?±Î > A0 55 3F B1 CE 01 00 00 20 0D 3F B1 CE 01 00 00
{276} normal block at 0x000001CEB13F6450, 16 bytes long.
Data: < g?±Î > A0 67 3F B1 CE 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001CEB13F5E60, 16 bytes long.
Data: <xg?±Î > 78 67 3F B1 CE 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001CEB13F0CC0, 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 0x000001CEB13F6220, 16 bytes long.
Data: <Pg?±Î > 50 67 3F B1 CE 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001CEB13F1920, 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 0x000001CEB13F57D0, 16 bytes long.
Data: < f?±Î > 98 66 3F B1 CE 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001CEB13F5E10, 16 bytes long.
Data: <pf?±Î > 70 66 3F B1 CE 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CEB13F5FA0, 16 bytes long.
Data: <Hf?±Î > 48 66 3F B1 CE 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CEB13F5820, 16 bytes long.
Data: < f?±Î > 20 66 3F B1 CE 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CEB13F64A0, 16 bytes long.
Data: < e?±Î > F8 65 3F B1 CE 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001CEB13F5C30, 16 bytes long.
Data: <Ðe?±Î > D0 65 3F B1 CE 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CEB13F6130, 16 bytes long.
Data: <ÀO?±Î > C0 4F 3F B1 CE 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001CEB13F4FC0, 40 bytes long.
Data: <0a?±Î BV³Î > 30 61 3F B1 CE 01 00 00 80 42 56 B3 CE 01 00 00
{262} normal block at 0x000001CEB13F5AA0, 16 bytes long.
Data: <°e?±Î > B0 65 3F B1 CE 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CEB13F5CD0, 16 bytes long.
Data: < e?±Î > 88 65 3F B1 CE 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001CEB13F12C0, 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 0x000001CEB13F5910, 16 bytes long.
Data: <`e?±Î > 60 65 3F B1 CE 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001CEB13F6560, 992 bytes long.
Data: < Y?±Î À ?±Î > 10 59 3F B1 CE 01 00 00 C0 12 3F B1 CE 01 00 00
{94} normal block at 0x000001CEB13F1AA0, 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 0x000001CEB13ED650, 16 bytes long.
Data: <ÀÂ=±Î > C0 C2 3D B1 CE 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001CEB13DC2C0, 40 bytes long.
Data: <PÖ>±Î ?±Î > 50 D6 3E B1 CE 01 00 00 A0 1A 3F B1 CE 01 00 00
{69} normal block at 0x000001CEB13ECFC0, 16 bytes long.
Data: < Õ > 80 EA D5 18 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001CEB13EDE70, 16 bytes long.
Data: <@ Õ > 40 E9 D5 18 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CEB13ED7E0, 16 bytes long.
Data: < WÒ > F8 57 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CEB13ECF20, 16 bytes long.
Data: <ØWÒ > D8 57 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CEB13EDBF0, 16 bytes long.
Data: <P Ò > 50 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CEB13EDBA0, 16 bytes long.
Data: <0 Ò > 30 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CEB13ED150, 16 bytes long.
Data: < Ò > E0 02 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001CEB13ED790, 16 bytes long.
Data: < Ò > 10 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001CEB13ED920, 16 bytes long.
Data: <p Ò > 70 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001CEB13ED1A0, 16 bytes long.
Data: < ÀÐ > 18 C0 D0 18 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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