Task 38644079
| Name | shp2_A26_A17_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4430_1 |
| Workunit | 31589763 |
| Created | 8 May 2026, 3:05:29 UTC |
| Sent | 8 May 2026, 3:05:47 UTC |
| Report deadline | 13 May 2026, 3:05:47 UTC |
| Received | 8 May 2026, 4:40:56 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 610687 |
| Run time | 1 hours 6 min 18 sec |
| CPU time | 1 hours 6 min 18 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 32,264.71 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 782.20 MB |
| Peak swap size | 13.10 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>
06:34:14 (40336): wrapper (7.9.26016): starting
06:34:14 (40336): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A17_0.pdb
QB_A26_A17_0.xml
QB_A26_A17.inpcrd
QB_A26_A17_input.yaml
QB_A26_A17.pdb
QB_A26_A17.prmtop
QB_A26_A17_sys.xml
run.bat
run.sh
06:34:17 (40336): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:34:17 (40336): 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
07:39:01 (40336): C:/Windows/system32/cmd.exe exited; CPU time 3978.406250
07:39:01 (40336): app exit status: 0x16
07:39:01 (40336): 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: 76330139 bytes.
Dumping objects ->
{3835299} normal block at 0x000001E3CA95F010, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835288} normal block at 0x000001E3CA95F400, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835277} normal block at 0x000001E3CA95ED00, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835266} normal block at 0x000001E3C8C768E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835255} normal block at 0x000001E3C8C76BF0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835224} normal block at 0x000001E3CA9AA2D0, 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) : {3835211} normal block at 0x000001E3C8C71160, 8 bytes long.
Data: < ÄÈã > 00 00 C4 C8 E3 01 00 00
{3833963} normal block at 0x000001E3C8C71110, 8 bytes long.
Data: < ^ÇÈã > A0 5E C7 C8 E3 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001E3C8C72C80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001E3C8C681A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001E3C8C76E50, 16 bytes long.
Data: <8 ÇÈã > 38 81 C7 C8 E3 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001E3C8C76F90, 16 bytes long.
Data: < ÇÈã > 10 81 C7 C8 E3 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001E3C8C721D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001E3C8C774E0, 16 bytes long.
Data: <è ÇÈã > E8 80 C7 C8 E3 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E3C8C76FE0, 16 bytes long.
Data: <À ÇÈã > C0 80 C7 C8 E3 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E3C8C772B0, 16 bytes long.
Data: < ÇÈã > 98 80 C7 C8 E3 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E3C8C76F40, 16 bytes long.
Data: <p ÇÈã > 70 80 C7 C8 E3 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E3C8C76B10, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001E3C8C77670, 16 bytes long.
Data: <hµÅÈã > 68 B5 C5 C8 E3 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E3C8C72470, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001E3C8C77490, 16 bytes long.
Data: <@µÅÈã > 40 B5 C5 C8 E3 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E3C8C773F0, 16 bytes long.
Data: < µÅÈã > 18 B5 C5 C8 E3 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E3C8C778A0, 16 bytes long.
Data: <ð´ÅÈã > F0 B4 C5 C8 E3 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E3C8C773A0, 16 bytes long.
Data: <È´ÅÈã > C8 B4 C5 C8 E3 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E3C8C778F0, 16 bytes long.
Data: < ´ÅÈã > A0 B4 C5 C8 E3 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E3C8C77080, 16 bytes long.
Data: <x´ÅÈã > 78 B4 C5 C8 E3 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E3C8C71B10, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001E3C8C77800, 16 bytes long.
Data: <P´ÅÈã > 50 B4 C5 C8 E3 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E3C8C5B450, 320 bytes long.
Data: < xÇÈã ÇÈã > 00 78 C7 C8 E3 01 00 00 10 1B C7 C8 E3 01 00 00
{277} normal block at 0x000001E3C8C77C60, 16 bytes long.
Data: <P ÇÈã > 50 80 C7 C8 E3 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E3C8C77D50, 16 bytes long.
Data: <( ÇÈã > 28 80 C7 C8 E3 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E3C8C71E70, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001E3C8C77850, 16 bytes long.
Data: < ÇÈã > 00 80 C7 C8 E3 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E3C8C722F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001E3C8C77350, 16 bytes long.
Data: <H ÇÈã > 48 7F C7 C8 E3 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E3C8C77760, 16 bytes long.
Data: < ÇÈã > 20 7F C7 C8 E3 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E3C8C77D00, 16 bytes long.
Data: <ø~ÇÈã > F8 7E C7 C8 E3 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E3C8C76EA0, 16 bytes long.
Data: <Ð~ÇÈã > D0 7E C7 C8 E3 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E3C8C76EF0, 16 bytes long.
Data: <¨~ÇÈã > A8 7E C7 C8 E3 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E3C8C77120, 16 bytes long.
Data: < ~ÇÈã > 80 7E C7 C8 E3 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E3C8C77C10, 16 bytes long.
Data: <ÀiÇÈã > C0 69 C7 C8 E3 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E3C8C769C0, 40 bytes long.
Data: < |ÇÈã ТšÊã > 10 7C C7 C8 E3 01 00 00 D0 A2 9A CA E3 01 00 00
{263} normal block at 0x000001E3C8C770D0, 16 bytes long.
Data: <`~ÇÈã > 60 7E C7 C8 E3 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E3C8C777B0, 16 bytes long.
Data: <8~ÇÈã > 38 7E C7 C8 E3 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E3C8C71DB0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001E3C8C771C0, 16 bytes long.
Data: < ~ÇÈã > 10 7E C7 C8 E3 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E3C8C77E10, 992 bytes long.
Data: <ÀqÇÈã ° ÇÈã > C0 71 C7 C8 E3 01 00 00 B0 1D C7 C8 E3 01 00 00
{95} normal block at 0x000001E3C8C71E10, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001E3C8C71520, 16 bytes long.
Data: <PiÇÈã > 50 69 C7 C8 E3 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001E3C8C76950, 40 bytes long.
Data: < ÇÈã ÇÈã > 20 15 C7 C8 E3 01 00 00 10 1E C7 C8 E3 01 00 00
{72} normal block at 0x000001E3C8C70B20, 16 bytes long.
Data: < êÐ ÷ > 80 EA D0 7F F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001E3C8C71430, 16 bytes long.
Data: <@éÐ ÷ > 40 E9 D0 7F F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001E3C8C71250, 16 bytes long.
Data: <øWÍ ÷ > F8 57 CD 7F F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E3C8C71390, 16 bytes long.
Data: <ØWÍ ÷ > D8 57 CD 7F F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E3C8C70F80, 16 bytes long.
Data: <P Í ÷ > 50 04 CD 7F F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E3C8C70AD0, 16 bytes long.
Data: <0 Í ÷ > 30 04 CD 7F F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E3C8C70940, 16 bytes long.
Data: <à Í ÷ > E0 02 CD 7F F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E3C8C713E0, 16 bytes long.
Data: < Í ÷ > 10 04 CD 7F F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E3C8C712A0, 16 bytes long.
Data: <p Í ÷ > 70 04 CD 7F F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E3C8C70E90, 16 bytes long.
Data: < ÀË ÷ > 18 C0 CB 7F F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra