Task 38629121
| Name | cdk8_A07_A15_r0_4-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND9843_2 |
| Workunit | 31577236 |
| Created | 25 Apr 2026, 1:11:25 UTC |
| Sent | 25 Apr 2026, 1:11:26 UTC |
| Report deadline | 30 Apr 2026, 1:11:26 UTC |
| Received | 25 Apr 2026, 1:15:11 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 602597 |
| Run time | 2 min 8 sec |
| CPU time | 16 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 40,006.30 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 761.36 MB |
| Peak swap size | 8.72 GB |
| Peak disk usage | 2.82 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>
18:12:16 (289584): wrapper (7.9.26016): starting
18:12:16 (289584): 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
18:12:18 (289584): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:12:18 (289584): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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
18:13:40 (289584): C:/Windows/system32/cmd.exe exited; CPU time 16.187500
18:13:40 (289584): app exit status: 0x16
18:13:40 (289584): 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: 1837783 bytes.
Dumping objects ->
{3835198} normal block at 0x000002AB8FB20F40, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835187} normal block at 0x000002AB8FB215D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835176} normal block at 0x000002AB8FB20E60, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835165} normal block at 0x000002AB8FB20D80, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835154} normal block at 0x000002AB8FB20D10, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835123} normal block at 0x000002AB8FBCBFB0, 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) : {3835110} normal block at 0x000002AB8DFFAA30, 8 bytes long.
Data: < « > 00 00 9D 8F AB 02 00 00
{3833959} normal block at 0x000002AB8DFFB2A0, 8 bytes long.
Data: <°Ãþ « > B0 C3 FE 8D AB 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002AB8DFEF7D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002AB8DFEBFB0, 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 0x000002AB8E003540, 16 bytes long.
Data: < C Ž« > 18 43 00 8E AB 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002AB8E002E60, 16 bytes long.
Data: <ðB Ž« > F0 42 00 8E AB 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002AB8DFFD860, 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 0x000002AB8E003A90, 16 bytes long.
Data: <ÈB Ž« > C8 42 00 8E AB 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002AB8E003860, 16 bytes long.
Data: < B Ž« > A0 42 00 8E AB 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002AB8E0034F0, 16 bytes long.
Data: <xB Ž« > 78 42 00 8E AB 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002AB8E0034A0, 16 bytes long.
Data: <PB Ž« > 50 42 00 8E AB 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002AB8DFFF040, 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 0x000002AB8E003950, 16 bytes long.
Data: <hßþ « > 68 DF FE 8D AB 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002AB8DFFD140, 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 0x000002AB8E003450, 16 bytes long.
Data: <@ßþ « > 40 DF FE 8D AB 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002AB8E003810, 16 bytes long.
Data: < ßþ « > 18 DF FE 8D AB 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002AB8E0039A0, 16 bytes long.
Data: <ðÞþ « > F0 DE FE 8D AB 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002AB8E002EB0, 16 bytes long.
Data: <ÈÞþ « > C8 DE FE 8D AB 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002AB8E003630, 16 bytes long.
Data: < Þþ « > A0 DE FE 8D AB 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002AB8E002F00, 16 bytes long.
Data: <xÞþ « > 78 DE FE 8D AB 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002AB8DFFDBC0, 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 0x000002AB8E003360, 16 bytes long.
Data: <PÞþ « > 50 DE FE 8D AB 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002AB8DFEDE50, 320 bytes long.
Data: <`3 Ž« ÀÛÿ « > 60 33 00 8E AB 02 00 00 C0 DB FF 8D AB 02 00 00
{275} normal block at 0x000002AB8E003270, 16 bytes long.
Data: <0B Ž« > 30 42 00 8E AB 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002AB8E003220, 16 bytes long.
Data: < B Ž« > 08 42 00 8E AB 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002AB8DFFDA40, 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 0x000002AB8E002C80, 16 bytes long.
Data: <àA Ž« > E0 41 00 8E AB 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002AB8DFFD7A0, 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 0x000002AB8E003900, 16 bytes long.
Data: <(A Ž« > 28 41 00 8E AB 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002AB8E003130, 16 bytes long.
Data: < A Ž« > 00 41 00 8E AB 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002AB8E0031D0, 16 bytes long.
Data: <Ø@ Ž« > D8 40 00 8E AB 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002AB8E002F50, 16 bytes long.
Data: <°@ Ž« > B0 40 00 8E AB 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002AB8E003B30, 16 bytes long.
Data: < @ Ž« > 88 40 00 8E AB 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002AB8E002DC0, 16 bytes long.
Data: <`@ Ž« > 60 40 00 8E AB 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002AB8E0037C0, 16 bytes long.
Data: <0íÿ « > 30 ED FF 8D AB 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002AB8DFFED30, 40 bytes long.
Data: <À7 Ž« °¿¼ « > C0 37 00 8E AB 02 00 00 B0 BF BC 8F AB 02 00 00
{261} normal block at 0x000002AB8E0036D0, 16 bytes long.
Data: <@@ Ž« > 40 40 00 8E AB 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002AB8E003040, 16 bytes long.
Data: < @ Ž« > 18 40 00 8E AB 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002AB8DFFD980, 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 0x000002AB8E003310, 16 bytes long.
Data: <ð? Ž« > F0 3F 00 8E AB 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002AB8E003FF0, 992 bytes long.
Data: < 3 Ž« Ùÿ « > 10 33 00 8E AB 02 00 00 80 D9 FF 8D AB 02 00 00
{93} normal block at 0x000002AB8DFFD320, 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 0x000002AB8DFFB660, 16 bytes long.
Data: <`ïÿ « > 60 EF FF 8D AB 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002AB8DFFEF60, 40 bytes long.
Data: <`¶ÿ « Óÿ « > 60 B6 FF 8D AB 02 00 00 20 D3 FF 8D AB 02 00 00
{70} normal block at 0x000002AB8DFFB520, 16 bytes long.
Data: < êõ“÷ > 80 EA F5 93 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002AB8DFFB0C0, 16 bytes long.
Data: <@éõ“÷ > 40 E9 F5 93 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002AB8DFFAD00, 16 bytes long.
Data: <øWò“÷ > F8 57 F2 93 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002AB8DFFAB70, 16 bytes long.
Data: <ØWò“÷ > D8 57 F2 93 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002AB8DFFB5C0, 16 bytes long.
Data: <P ò“÷ > 50 04 F2 93 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002AB8DFFAA80, 16 bytes long.
Data: <0 ò“÷ > 30 04 F2 93 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002AB8DFFB890, 16 bytes long.
Data: <à ò“÷ > E0 02 F2 93 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002AB8DFFB070, 16 bytes long.
Data: < ò“÷ > 10 04 F2 93 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002AB8DFFB4D0, 16 bytes long.
Data: <p ò“÷ > 70 04 F2 93 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002AB8DFFB430, 16 bytes long.
Data: < Àð“÷ > 18 C0 F0 93 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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