Task 38630501
| Name | cdk8_A26_A32_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND6484_3 |
| Workunit | 31577393 |
| Created | 25 Apr 2026, 13:47:33 UTC |
| Sent | 25 Apr 2026, 13:47:39 UTC |
| Report deadline | 30 Apr 2026, 13:47:39 UTC |
| Received | 25 Apr 2026, 14:21:24 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648207 |
| Run time | 32 min 17 sec |
| CPU time | 26 min 34 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 19,476.41 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 799.91 MB |
| Peak swap size | 7.07 GB |
| Peak disk usage | 3.68 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>
16:49:09 (56540): wrapper (7.9.26016): starting
16:49:09 (56540): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A32_0.pdb
QB_A26_A32_0.xml
QB_A26_A32.inpcrd
QB_A26_A32_input.yaml
QB_A26_A32.pdb
QB_A26_A32.prmtop
QB_A26_A32_sys.xml
run.bat
run.sh
16:49:11 (56540): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:49:11 (56540): 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\4\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\4\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\4\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\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\4\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\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
17:20:02 (56540): C:/Windows/system32/cmd.exe exited; CPU time 1594.078125
17:20:02 (56540): app exit status: 0x16
17:20:02 (56540): 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: 41919799 bytes.
Dumping objects ->
{3835313} normal block at 0x0000022C3A758BF0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835302} normal block at 0x0000022C3A758B80, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835291} normal block at 0x0000022C3A758E90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835280} normal block at 0x0000022C38A55660, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835269} normal block at 0x0000022C38A555F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835238} normal block at 0x0000022C3A705BB0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835227} normal block at 0x0000022C3A71FA60, 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) : {3835224} normal block at 0x0000022C38A4AC10, 8 bytes long.
Data: < é8, > 00 00 E9 38 2C 02 00 00
{3834592} normal block at 0x0000022C3A71FF30, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833978} normal block at 0x0000022C38A4ABC0, 8 bytes long.
Data: <PÚ£8, > 50 DA A3 38 2C 02 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000022C38A41930, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x0000022C38A3EA60, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x0000022C38A560B0, 16 bytes long.
Data: <hq¥8, > 68 71 A5 38 2C 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000022C38A56010, 16 bytes long.
Data: <@q¥8, > 40 71 A5 38 2C 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000022C38A50660, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x0000022C38A56060, 16 bytes long.
Data: < q¥8, > 18 71 A5 38 2C 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000022C38A56CE0, 16 bytes long.
Data: <ðp¥8, > F0 70 A5 38 2C 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000022C38A56C90, 16 bytes long.
Data: <Èp¥8, > C8 70 A5 38 2C 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000022C38A56B50, 16 bytes long.
Data: < p¥8, > A0 70 A5 38 2C 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000022C38A556D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x0000022C38A56290, 16 bytes long.
Data: < ¤8, > 88 07 A4 38 2C 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000022C38A508A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x0000022C38A561F0, 16 bytes long.
Data: <` ¤8, > 60 07 A4 38 2C 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000022C38A56A10, 16 bytes long.
Data: <8 ¤8, > 38 07 A4 38 2C 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000022C38A569C0, 16 bytes long.
Data: < ¤8, > 10 07 A4 38 2C 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000022C38A55FC0, 16 bytes long.
Data: <è ¤8, > E8 06 A4 38 2C 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000022C38A55F70, 16 bytes long.
Data: <À ¤8, > C0 06 A4 38 2C 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000022C38A56B00, 16 bytes long.
Data: < ¤8, > 98 06 A4 38 2C 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000022C38A50C00, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x0000022C38A564C0, 16 bytes long.
Data: <p ¤8, > 70 06 A4 38 2C 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000022C38A40670, 320 bytes long.
Data: <Àd¥8, ¥8, > C0 64 A5 38 2C 02 00 00 00 0C A5 38 2C 02 00 00
{282} normal block at 0x0000022C38A567E0, 16 bytes long.
Data: < p¥8, > 80 70 A5 38 2C 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000022C38A56C40, 16 bytes long.
Data: <Xp¥8, > 58 70 A5 38 2C 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000022C38A50840, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x0000022C38A56A60, 16 bytes long.
Data: <0p¥8, > 30 70 A5 38 2C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000022C38A500C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x0000022C38A56600, 16 bytes long.
Data: <xo¥8, > 78 6F A5 38 2C 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000022C38A56970, 16 bytes long.
Data: <Po¥8, > 50 6F A5 38 2C 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000022C38A563D0, 16 bytes long.
Data: <(o¥8, > 28 6F A5 38 2C 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000022C38A56650, 16 bytes long.
Data: < o¥8, > 00 6F A5 38 2C 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022C38A568D0, 16 bytes long.
Data: <Øn¥8, > D8 6E A5 38 2C 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000022C38A56BA0, 16 bytes long.
Data: <°n¥8, > B0 6E A5 38 2C 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000022C38A55F20, 16 bytes long.
Data: < Q¥8, > 90 51 A5 38 2C 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000022C38A55190, 40 bytes long.
Data: < _¥8, °[p:, > 20 5F A5 38 2C 02 00 00 B0 5B 70 3A 2C 02 00 00
{268} normal block at 0x0000022C38A56380, 16 bytes long.
Data: < n¥8, > 90 6E A5 38 2C 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000022C38A56AB0, 16 bytes long.
Data: <hn¥8, > 68 6E A5 38 2C 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000022C38A50C60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x0000022C38A56470, 16 bytes long.
Data: <@n¥8, > 40 6E A5 38 2C 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000022C38A56E40, 992 bytes long.
Data: <pd¥8, ` ¥8, > 70 64 A5 38 2C 02 00 00 60 0C A5 38 2C 02 00 00
{100} normal block at 0x0000022C38A4FEE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x0000022C38A4B070, 16 bytes long.
Data: <°P¥8, > B0 50 A5 38 2C 02 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x0000022C38A550B0, 40 bytes long.
Data: <p°¤8, àþ¤8, > 70 B0 A4 38 2C 02 00 00 E0 FE A4 38 2C 02 00 00
{77} normal block at 0x0000022C38A4AFD0, 16 bytes long.
Data: < êå`÷ > 80 EA E5 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000022C38A4AAD0, 16 bytes long.
Data: <@éå`÷ > 40 E9 E5 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000022C38A4B160, 16 bytes long.
Data: <øWâ`÷ > F8 57 E2 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000022C38A4AA80, 16 bytes long.
Data: <ØWâ`÷ > D8 57 E2 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000022C38A4AA30, 16 bytes long.
Data: <P â`÷ > 50 04 E2 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000022C38A4AB20, 16 bytes long.
Data: <0 â`÷ > 30 04 E2 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000022C38A4AD50, 16 bytes long.
Data: <à â`÷ > E0 02 E2 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000022C38A4ADA0, 16 bytes long.
Data: < â`÷ > 10 04 E2 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000022C38A4AD00, 16 bytes long.
Data: <p â`÷ > 70 04 E2 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000022C38A4B2F0, 16 bytes long.
Data: < Àà`÷ > 18 C0 E0 60 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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