Task 38644464
| Name | shp2_A26_A19_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4452_2 |
| Workunit | 31589769 |
| Created | 8 May 2026, 17:22:12 UTC |
| Sent | 8 May 2026, 17:22:20 UTC |
| Report deadline | 13 May 2026, 17:22:20 UTC |
| Received | 8 May 2026, 17:27:17 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 621414 |
| Run time | 2 min 55 sec |
| CPU time | 52 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,159.66 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 695.50 MB |
| Peak swap size | 3.00 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
El sistema operativo no puede ejecutar (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
19:23:53 (7928): wrapper (7.9.26016): starting
19:23:53 (7928): 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
19:23:57 (7928): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:23:57 (7928): 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\6\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\6\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\6\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\6\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\6\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\6\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
19:25:19 (7928): C:/Windows/system32/cmd.exe exited; CPU time 52.312500
19:25:19 (7928): app exit status: 0x16
19:25:19 (7928): 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: 881109 bytes.
Dumping objects ->
{3835186} normal block at 0x0000024CDB5B1C90, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835175} normal block at 0x0000024CDB5B1AD0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835164} normal block at 0x0000024CDB5B1980, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835153} normal block at 0x0000024CDB5B1670, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835142} normal block at 0x0000024CDB5B1830, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835111} normal block at 0x0000024CDB75C440, 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) : {3835098} normal block at 0x0000024CD9C3CB30, 8 bytes long.
Data: < »ÙL > 00 00 BB D9 4C 02 00 00
{3833947} normal block at 0x0000024CD9C3CD60, 8 bytes long.
Data: < l„ÛL > 00 6C 84 DB 4C 02 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000024CD9C41530, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000024CD9C3D2C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x0000024CD9C37450, 16 bytes long.
Data: <X+ÄÙL > 58 2B C4 D9 4C 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000024CD9C37D10, 16 bytes long.
Data: <0+ÄÙL > 30 2B C4 D9 4C 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000024CD9C3DCE0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x0000024CD9C37CC0, 16 bytes long.
Data: < +ÄÙL > 08 2B C4 D9 4C 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000024CD9C37BD0, 16 bytes long.
Data: <à*ÄÙL > E0 2A C4 D9 4C 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000024CD9C37040, 16 bytes long.
Data: <¸*ÄÙL > B8 2A C4 D9 4C 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000024CD9C37E50, 16 bytes long.
Data: < *ÄÙL > 90 2A C4 D9 4C 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000024CD9C3C4E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x0000024CD9C37B80, 16 bytes long.
Data: <ÈÆÂÙL > C8 C6 C2 D9 4C 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000024CD9C3E040, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x0000024CD9C37810, 16 bytes long.
Data: < ÆÂÙL > A0 C6 C2 D9 4C 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000024CD9C37A40, 16 bytes long.
Data: <xÆÂÙL > 78 C6 C2 D9 4C 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000024CD9C37400, 16 bytes long.
Data: <PÆÂÙL > 50 C6 C2 D9 4C 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000024CD9C37A90, 16 bytes long.
Data: <(ÆÂÙL > 28 C6 C2 D9 4C 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000024CD9C3C9A0, 16 bytes long.
Data: < ÆÂÙL > 00 C6 C2 D9 4C 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000024CD9C3CA40, 16 bytes long.
Data: <ØÅÂÙL > D8 C5 C2 D9 4C 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000024CD9C3D620, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x0000024CD9C3CAE0, 16 bytes long.
Data: <°ÅÂÙL > B0 C5 C2 D9 4C 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000024CD9C2C5B0, 320 bytes long.
Data: <àÊÃÙL ÖÃÙL > E0 CA C3 D9 4C 02 00 00 20 D6 C3 D9 4C 02 00 00
{269} normal block at 0x0000024CD9C3C950, 16 bytes long.
Data: <p*ÄÙL > 70 2A C4 D9 4C 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000024CD9C3C860, 16 bytes long.
Data: <H*ÄÙL > 48 2A C4 D9 4C 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000024CD9C3DF80, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x0000024CD9C3C810, 16 bytes long.
Data: < *ÄÙL > 20 2A C4 D9 4C 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000024CD9C3E2E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x0000024CD9C3CC20, 16 bytes long.
Data: <h)ÄÙL > 68 29 C4 D9 4C 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000024CD9C3C770, 16 bytes long.
Data: <@)ÄÙL > 40 29 C4 D9 4C 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000024CD9C3C900, 16 bytes long.
Data: < )ÄÙL > 18 29 C4 D9 4C 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000024CD9C3C720, 16 bytes long.
Data: <ð(ÄÙL > F0 28 C4 D9 4C 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000024CD9C3C6D0, 16 bytes long.
Data: <È(ÄÙL > C8 28 C4 D9 4C 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000024CD9C3CCC0, 16 bytes long.
Data: < (ÄÙL > A0 28 C4 D9 4C 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000024CD9C3C8B0, 16 bytes long.
Data: < ÃÃÙL > 90 C3 C3 D9 4C 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000024CD9C3C390, 40 bytes long.
Data: <°ÈÃÙL @ÄuÛL > B0 C8 C3 D9 4C 02 00 00 40 C4 75 DB 4C 02 00 00
{255} normal block at 0x0000024CD9C3CB80, 16 bytes long.
Data: < (ÄÙL > 80 28 C4 D9 4C 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000024CD9C3CA90, 16 bytes long.
Data: <X(ÄÙL > 58 28 C4 D9 4C 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000024CD9C3DB60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x0000024CD9C3CDB0, 16 bytes long.
Data: <0(ÄÙL > 30 28 C4 D9 4C 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x0000024CD9C42830, 992 bytes long.
Data: <°ÍÃÙL `ÛÃÙL > B0 CD C3 D9 4C 02 00 00 60 DB C3 D9 4C 02 00 00
{87} normal block at 0x0000024CD9C3DBC0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x0000024CD9C37310, 16 bytes long.
Data: <pÄÃÙL > 70 C4 C3 D9 4C 02 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x0000024CD9C3C470, 40 bytes long.
Data: < sÃÙL ÀÛÃÙL > 10 73 C3 D9 4C 02 00 00 C0 DB C3 D9 4C 02 00 00
{64} normal block at 0x0000024CD9C376D0, 16 bytes long.
Data: < êöDö > 80 EA F6 44 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000024CD9C37950, 16 bytes long.
Data: <@éöDö > 40 E9 F6 44 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000024CD9C36FA0, 16 bytes long.
Data: <øWóDö > F8 57 F3 44 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000024CD9C37270, 16 bytes long.
Data: <ØWóDö > D8 57 F3 44 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000024CD9C379A0, 16 bytes long.
Data: <P óDö > 50 04 F3 44 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000024CD9C37B30, 16 bytes long.
Data: <0 óDö > 30 04 F3 44 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000024CD9C37360, 16 bytes long.
Data: <à óDö > E0 02 F3 44 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000024CD9C37900, 16 bytes long.
Data: < óDö > 10 04 F3 44 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000024CD9C37EA0, 16 bytes long.
Data: <p óDö > 70 04 F3 44 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000024CD9C37220, 16 bytes long.
Data: < ÀñDö > 18 C0 F1 44 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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