Task 38643155
| Name | shp2_A26_A19_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8717_0 |
| Workunit | 31589767 |
| Created | 7 May 2026, 10:49:36 UTC |
| Sent | 7 May 2026, 10:50:08 UTC |
| Report deadline | 12 May 2026, 10:50:08 UTC |
| Received | 8 May 2026, 3:37:31 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 585486 |
| Run time | 31 min 23 sec |
| CPU time | 29 min 51 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 21,380.77 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 907.69 MB |
| Peak swap size | 7.04 GB |
| Peak disk usage | 2.81 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>
22:06:07 (14904): wrapper (7.9.26016): starting
22:06:07 (14904): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A19_0.pdb
QB_A26_A19_0.xml
QB_A26_A19.inpcrd
QB_A26_A19_input.yaml
QB_A26_A19.pdb
QB_A26_A19.prmtop
QB_A26_A19_sys.xml
run.bat
run.sh
22:06:10 (14904): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:06:10 (14904): 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\15\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\15\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\15\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\15\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\15\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\15\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
22:36:22 (14904): C:/Windows/system32/cmd.exe exited; CPU time 1791.234375
22:36:22 (14904): app exit status: 0x16
22:36:22 (14904): 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: 36391097 bytes.
Dumping objects ->
{3835263} normal block at 0x000001A607CDCFB0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835252} normal block at 0x000001A606135360, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835241} normal block at 0x000001A6061353D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835230} normal block at 0x000001A606135440, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835219} normal block at 0x000001A606135280, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835188} normal block at 0x000001A607D25770, 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) : {3835175} normal block at 0x000001A60612DC20, 8 bytes long.
Data: < M ¦ > 00 00 4D 06 A6 01 00 00
{3833961} normal block at 0x000001A60612D950, 8 bytes long.
Data: <`EØ ¦ > 60 45 D8 07 A6 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001A606121900, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001A60611F480, 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 0x000001A606136440, 16 bytes long.
Data: <8l ¦ > 38 6C 13 06 A6 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001A606136120, 16 bytes long.
Data: < l ¦ > 10 6C 13 06 A6 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001A60612F690, 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 0x000001A606136350, 16 bytes long.
Data: <èk ¦ > E8 6B 13 06 A6 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001A6061367B0, 16 bytes long.
Data: <Àk ¦ > C0 6B 13 06 A6 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001A6061363F0, 16 bytes long.
Data: < k ¦ > 98 6B 13 06 A6 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001A606135CC0, 16 bytes long.
Data: <pk ¦ > 70 6B 13 06 A6 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001A606134E20, 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 0x000001A606136710, 16 bytes long.
Data: < ¦ > 98 04 12 06 A6 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001A60612FAB0, 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 0x000001A606136300, 16 bytes long.
Data: <p ¦ > 70 04 12 06 A6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001A606136260, 16 bytes long.
Data: <H ¦ > 48 04 12 06 A6 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001A606135BD0, 16 bytes long.
Data: < ¦ > 20 04 12 06 A6 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001A606135950, 16 bytes long.
Data: <ø ¦ > F8 03 12 06 A6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A606135F40, 16 bytes long.
Data: <Ð ¦ > D0 03 12 06 A6 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001A606135E00, 16 bytes long.
Data: <¨ ¦ > A8 03 12 06 A6 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001A60612FB10, 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 0x000001A606135EA0, 16 bytes long.
Data: < ¦ > 80 03 12 06 A6 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001A606120380, 320 bytes long.
Data: < ^ ¦ û ¦ > A0 5E 13 06 A6 01 00 00 10 FB 12 06 A6 01 00 00
{276} normal block at 0x000001A606136080, 16 bytes long.
Data: <Pk ¦ > 50 6B 13 06 A6 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001A606136170, 16 bytes long.
Data: <(k ¦ > 28 6B 13 06 A6 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001A60612F8D0, 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 0x000001A606136670, 16 bytes long.
Data: < k ¦ > 00 6B 13 06 A6 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001A60612FBD0, 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 0x000001A6061359F0, 16 bytes long.
Data: <Hj ¦ > 48 6A 13 06 A6 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001A606135D10, 16 bytes long.
Data: < j ¦ > 20 6A 13 06 A6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001A6061365D0, 16 bytes long.
Data: <øi ¦ > F8 69 13 06 A6 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001A606135EF0, 16 bytes long.
Data: <Ði ¦ > D0 69 13 06 A6 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001A606135FE0, 16 bytes long.
Data: <¨i ¦ > A8 69 13 06 A6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001A606136620, 16 bytes long.
Data: < i ¦ > 80 69 13 06 A6 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001A606136210, 16 bytes long.
Data: <ÀP ¦ > C0 50 13 06 A6 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001A6061350C0, 40 bytes long.
Data: < b ¦ pWÒ ¦ > 10 62 13 06 A6 01 00 00 70 57 D2 07 A6 01 00 00
{262} normal block at 0x000001A606136530, 16 bytes long.
Data: <`i ¦ > 60 69 13 06 A6 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001A606135C70, 16 bytes long.
Data: <8i ¦ > 38 69 13 06 A6 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001A60612F7B0, 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 0x000001A606135E50, 16 bytes long.
Data: < i ¦ > 10 69 13 06 A6 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001A606136910, 992 bytes long.
Data: <P^ ¦ °÷ ¦ > 50 5E 13 06 A6 01 00 00 B0 F7 12 06 A6 01 00 00
{94} normal block at 0x000001A606130230, 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 0x000001A60612DEA0, 16 bytes long.
Data: <°â ¦ > B0 E2 11 06 A6 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001A60611E2B0, 40 bytes long.
Data: < Þ ¦ 0 ¦ > A0 DE 12 06 A6 01 00 00 30 02 13 06 A6 01 00 00
{71} normal block at 0x000001A60612D900, 16 bytes long.
Data: < êýgö > 80 EA FD 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001A60612D8B0, 16 bytes long.
Data: <@éýgö > 40 E9 FD 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001A60612D770, 16 bytes long.
Data: <øWúgö > F8 57 FA 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001A60612D630, 16 bytes long.
Data: <ØWúgö > D8 57 FA 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001A60612D360, 16 bytes long.
Data: <P úgö > 50 04 FA 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001A60612DD10, 16 bytes long.
Data: <0 úgö > 30 04 FA 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001A60612DCC0, 16 bytes long.
Data: <à úgö > E0 02 FA 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001A60612D2C0, 16 bytes long.
Data: < úgö > 10 04 FA 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001A60612DAE0, 16 bytes long.
Data: <p úgö > 70 04 FA 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001A60612D680, 16 bytes long.
Data: < Àøgö > 18 C0 F8 67 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra