Task 38643121
| Name | shp2_A21_A16_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4549_0 |
| Workunit | 31589737 |
| Created | 7 May 2026, 10:46:50 UTC |
| Sent | 7 May 2026, 10:46:58 UTC |
| Report deadline | 12 May 2026, 10:46:58 UTC |
| Received | 7 May 2026, 11:05:35 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 638078 |
| Run time | 1 min 34 sec |
| CPU time | 35 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 51,079.11 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 764.41 MB |
| Peak swap size | 10.17 GB |
| Peak disk usage | 3.26 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
El sistema operativo no puede ejecutar (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:49:49 (4524): wrapper (7.9.26016): starting
12:49:49 (4524): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A16_0.pdb
QB_A21_A16_0.xml
QB_A21_A16.inpcrd
QB_A21_A16_input.yaml
QB_A21_A16.pdb
QB_A21_A16.prmtop
QB_A21_A16_sys.xml
run.bat
run.sh
12:49:51 (4524): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:49:51 (4524): 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 'D:\ProgramData\BOINC\slots\1\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 'D:\ProgramData\BOINC\slots\1\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 "D:\ProgramData\BOINC\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\1\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
12:50:38 (4524): C:/Windows/system32/cmd.exe exited; CPU time 35.125000
12:50:38 (4524): app exit status: 0x16
12:50:38 (4524): called boinc_finish(195)
0 bytes in 0 Free Blocks.
426 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: 1047140 bytes.
Dumping objects ->
{3835464} normal block at 0x000001A9E496E540, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835453} normal block at 0x000001A9E496E070, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835442} normal block at 0x000001A9E2C25700, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835431} normal block at 0x000001A9E2C255B0, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835420} normal block at 0x000001A9E2C25540, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835389} normal block at 0x000001A9E49BB480, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835378} normal block at 0x000001A9E49CEB60, 85 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) : {3835375} normal block at 0x000001A9E2C1E390, 8 bytes long.
Data: < ã© > 00 00 0E E3 A9 01 00 00
{3834656} normal block at 0x000001A9E49CCF40, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833965} normal block at 0x000001A9E2C1E570, 8 bytes long.
Data: <ðæÀâ© > F0 E6 C0 E2 A9 01 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001A9E2C11F40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001A9E2C12FC0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000001A9E2C26390, 16 bytes long.
Data: < tÂâ© > 18 74 C2 E2 A9 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001A9E2C26340, 16 bytes long.
Data: <ðsÂâ© > F0 73 C2 E2 A9 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001A9E2C1FDE0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000001A9E2C26200, 16 bytes long.
Data: <ÈsÂâ© > C8 73 C2 E2 A9 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001A9E2C26B60, 16 bytes long.
Data: < sÂâ© > A0 73 C2 E2 A9 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001A9E2C26C00, 16 bytes long.
Data: <xsÂâ© > 78 73 C2 E2 A9 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001A9E2C262A0, 16 bytes long.
Data: <PsÂâ© > 50 73 C2 E2 A9 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001A9E2C258C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000001A9E2C260C0, 16 bytes long.
Data: < ^Ââ© > 18 5E C2 E2 A9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001A9E2C1FF00, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000001A9E2C263E0, 16 bytes long.
Data: <ð]Ââ© > F0 5D C2 E2 A9 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A9E2C26930, 16 bytes long.
Data: <È]Ââ© > C8 5D C2 E2 A9 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001A9E2C26070, 16 bytes long.
Data: < ]Ââ© > A0 5D C2 E2 A9 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001A9E2C26480, 16 bytes long.
Data: <x]Ââ© > 78 5D C2 E2 A9 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001A9E2C26AC0, 16 bytes long.
Data: <P]Ââ© > 50 5D C2 E2 A9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001A9E2C26ED0, 16 bytes long.
Data: <(]Ââ© > 28 5D C2 E2 A9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A9E2C20920, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000001A9E2C26750, 16 bytes long.
Data: < ]Ââ© > 00 5D C2 E2 A9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001A9E2C25D00, 320 bytes long.
Data: <PgÂâ© Ââ© > 50 67 C2 E2 A9 01 00 00 20 09 C2 E2 A9 01 00 00
{278} normal block at 0x000001A9E2C268E0, 16 bytes long.
Data: <0sÂâ© > 30 73 C2 E2 A9 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001A9E2C26700, 16 bytes long.
Data: < sÂâ© > 08 73 C2 E2 A9 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A9E2C20200, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000001A9E2C26C50, 16 bytes long.
Data: <àrÂâ© > E0 72 C2 E2 A9 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001A9E2C204A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000001A9E2C26B10, 16 bytes long.
Data: <(rÂâ© > 28 72 C2 E2 A9 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001A9E2C26890, 16 bytes long.
Data: < rÂâ© > 00 72 C2 E2 A9 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001A9E2C262F0, 16 bytes long.
Data: <ØqÂâ© > D8 71 C2 E2 A9 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001A9E2C26A20, 16 bytes long.
Data: <°qÂâ© > B0 71 C2 E2 A9 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001A9E2C266B0, 16 bytes long.
Data: < qÂâ© > 88 71 C2 E2 A9 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001A9E2C26570, 16 bytes long.
Data: <`qÂâ© > 60 71 C2 E2 A9 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001A9E2C26160, 16 bytes long.
Data: <Ð[Ââ© > D0 5B C2 E2 A9 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001A9E2C25BD0, 40 bytes long.
Data: <`aÂâ© ´›ä© > 60 61 C2 E2 A9 01 00 00 80 B4 9B E4 A9 01 00 00
{264} normal block at 0x000001A9E2C26E80, 16 bytes long.
Data: <@qÂâ© > 40 71 C2 E2 A9 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001A9E2C26020, 16 bytes long.
Data: < qÂâ© > 18 71 C2 E2 A9 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001A9E2C1FE40, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000001A9E2C26840, 16 bytes long.
Data: <ðpÂâ© > F0 70 C2 E2 A9 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001A9E2C270F0, 992 bytes long.
Data: <@hÂâ© @þÁâ© > 40 68 C2 E2 A9 01 00 00 40 FE C1 E2 A9 01 00 00
{96} normal block at 0x000001A9E2C20C20, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000001A9E2C1E2F0, 16 bytes long.
Data: <`ÂÀâ© > 60 C2 C0 E2 A9 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001A9E2C0C260, 40 bytes long.
Data: <ðâÁâ© Ââ© > F0 E2 C1 E2 A9 01 00 00 20 0C C2 E2 A9 01 00 00
{73} normal block at 0x000001A9E2C1E890, 16 bytes long.
Data: < ê ¬ö > 80 EA 1F AC F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001A9E2C1E160, 16 bytes long.
Data: <@é ¬ö > 40 E9 1F AC F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001A9E2C1E1B0, 16 bytes long.
Data: <øW ¬ö > F8 57 1C AC F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001A9E2C1DE90, 16 bytes long.
Data: <ØW ¬ö > D8 57 1C AC F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001A9E2C1DDA0, 16 bytes long.
Data: <P ¬ö > 50 04 1C AC F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001A9E2C1E7A0, 16 bytes long.
Data: <0 ¬ö > 30 04 1C AC F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001A9E2C1DC60, 16 bytes long.
Data: <à ¬ö > E0 02 1C AC F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001A9E2C1DF30, 16 bytes long.
Data: < ¬ö > 10 04 1C AC F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001A9E2C1DDF0, 16 bytes long.
Data: <p ¬ö > 70 04 1C AC F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001A9E2C1E340, 16 bytes long.
Data: < À ¬ö > 18 C0 1A AC F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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