Task 38643123
| Name | shp2_A21_A16_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5922_0 |
| Workunit | 31589739 |
| Created | 7 May 2026, 10:46:55 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 48 sec |
| CPU time | 52 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 | 789.32 MB |
| Peak swap size | 10.18 GB |
| Peak disk usage | 2.81 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>
12:53:26 (30584): wrapper (7.9.26016): starting
12:53:26 (30584): 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
12:53:27 (30584): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:53:27 (30584): 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
12:54:29 (30584): C:/Windows/system32/cmd.exe exited; CPU time 52.046875
12:54:29 (30584): app exit status: 0x16
12:54:29 (30584): 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: 1446222 bytes.
Dumping objects ->
{3835464} normal block at 0x000001A665EDD3F0, 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 0x000001A665EDD2A0, 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 0x000001A6641C4B90, 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 0x000001A6641C4B20, 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 0x000001A6641C49D0, 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 0x000001A665F25EC0, 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 0x000001A665F3D0E0, 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 0x000001A6641BE0A0, 8 bytes long.
Data: < d¦ > 00 00 16 64 A6 01 00 00
{3834656} normal block at 0x000001A665F3D040, 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 0x000001A6641BDB00, 8 bytes long.
Data: <p2øe¦ > 70 32 F8 65 A6 01 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001A6641B0A30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001A6641B2850, 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 0x000001A6641C57B0, 16 bytes long.
Data: <xg d¦ > 78 67 1C 64 A6 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001A6641C55D0, 16 bytes long.
Data: <Pg d¦ > 50 67 1C 64 A6 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001A6641BFC10, 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 0x000001A6641C5580, 16 bytes long.
Data: <(g d¦ > 28 67 1C 64 A6 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001A6641C5530, 16 bytes long.
Data: < g d¦ > 00 67 1C 64 A6 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001A6641C5D50, 16 bytes long.
Data: <Øf d¦ > D8 66 1C 64 A6 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001A6641C5490, 16 bytes long.
Data: <°f d¦ > B0 66 1C 64 A6 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001A6641C4D50, 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 0x000001A6641C63E0, 16 bytes long.
Data: <ø d¦ > F8 08 1B 64 A6 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001A6641BFCD0, 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 0x000001A6641C6390, 16 bytes long.
Data: <Ð d¦ > D0 08 1B 64 A6 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A6641C6340, 16 bytes long.
Data: <¨ d¦ > A8 08 1B 64 A6 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001A6641C6200, 16 bytes long.
Data: < d¦ > 80 08 1B 64 A6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001A6641C5CB0, 16 bytes long.
Data: <X d¦ > 58 08 1B 64 A6 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001A6641C5AD0, 16 bytes long.
Data: <0 d¦ > 30 08 1B 64 A6 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001A6641C5990, 16 bytes long.
Data: < d¦ > 08 08 1B 64 A6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A6641BF970, 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 0x000001A6641C6160, 16 bytes long.
Data: <à d¦ > E0 07 1B 64 A6 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001A6641B07E0, 320 bytes long.
Data: <`a d¦ pù d¦ > 60 61 1C 64 A6 01 00 00 70 F9 1B 64 A6 01 00 00
{278} normal block at 0x000001A6641C6110, 16 bytes long.
Data: < f d¦ > 90 66 1C 64 A6 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001A6641C58A0, 16 bytes long.
Data: <hf d¦ > 68 66 1C 64 A6 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A6641C0330, 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 0x000001A6641C5A80, 16 bytes long.
Data: <@f d¦ > 40 66 1C 64 A6 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001A6641C00F0, 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 0x000001A6641C5C60, 16 bytes long.
Data: < e d¦ > 88 65 1C 64 A6 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001A6641C60C0, 16 bytes long.
Data: <`e d¦ > 60 65 1C 64 A6 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001A6641C62F0, 16 bytes long.
Data: <8e d¦ > 38 65 1C 64 A6 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001A6641C61B0, 16 bytes long.
Data: < e d¦ > 10 65 1C 64 A6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001A6641C54E0, 16 bytes long.
Data: <èd d¦ > E8 64 1C 64 A6 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001A6641C6070, 16 bytes long.
Data: <Àd d¦ > C0 64 1C 64 A6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001A6641C5F80, 16 bytes long.
Data: <@J d¦ > 40 4A 1C 64 A6 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001A6641C4A40, 40 bytes long.
Data: < _ d¦ À^òe¦ > 80 5F 1C 64 A6 01 00 00 C0 5E F2 65 A6 01 00 00
{264} normal block at 0x000001A6641C62A0, 16 bytes long.
Data: < d d¦ > A0 64 1C 64 A6 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001A6641C5940, 16 bytes long.
Data: <xd d¦ > 78 64 1C 64 A6 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001A6641BFB50, 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 0x000001A6641C5A30, 16 bytes long.
Data: <Pd d¦ > 50 64 1C 64 A6 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001A6641C6450, 992 bytes long.
Data: <0Z d¦ Pû d¦ > 30 5A 1C 64 A6 01 00 00 50 FB 1B 64 A6 01 00 00
{96} normal block at 0x000001A6641BF490, 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 0x000001A6641BDCE0, 16 bytes long.
Data: <à d¦ > E0 04 1B 64 A6 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001A6641B04E0, 40 bytes long.
Data: <àÜ d¦ ô d¦ > E0 DC 1B 64 A6 01 00 00 90 F4 1B 64 A6 01 00 00
{73} normal block at 0x000001A6641BDAB0, 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 0x000001A6641BD8D0, 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 0x000001A6641BD1A0, 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 0x000001A6641BD470, 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 0x000001A6641BD9C0, 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 0x000001A6641BDA10, 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 0x000001A6641BD920, 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 0x000001A6641BE050, 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 0x000001A6641BDF10, 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 0x000001A6641BDEC0, 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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