Task 38644482
| Name | shp2_A20_A10_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9295_3 |
| Workunit | 31589695 |
| Created | 8 May 2026, 18:25:54 UTC |
| Sent | 8 May 2026, 18:25:59 UTC |
| Report deadline | 13 May 2026, 18:25:59 UTC |
| Received | 8 May 2026, 21:42:59 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 639613 |
| Run time | 3 hours 15 min 21 sec |
| CPU time | 2 hours 50 min 38 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,391.72 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 772.80 MB |
| Peak swap size | 7.03 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
El sistema operativo no puede ejecutar (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
20:27:05 (3144): wrapper (7.9.26016): starting
20:27:05 (3144): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A10_0.pdb
QB_A20_A10_0.xml
QB_A20_A10.inpcrd
QB_A20_A10_input.yaml
QB_A20_A10.pdb
QB_A20_A10.prmtop
QB_A20_A10_sys.xml
run.bat
run.sh
20:27:07 (3144): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:27:07 (3144): 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
23:41:18 (3144): C:/Windows/system32/cmd.exe exited; CPU time 10238.437500
23:41:18 (3144): app exit status: 0x16
23:41:18 (3144): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 234938765 bytes.
Dumping objects ->
{3835473} normal block at 0x000001DC58035600, 48 bytes long.
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{3835462} normal block at 0x000001DC58035050, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835451} normal block at 0x000001DC580354B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835440} normal block at 0x000001DC58035440, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835429} normal block at 0x000001DC58035750, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835398} normal block at 0x000001DC59C9BF30, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835387} normal block at 0x000001DC59CAF870, 102 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) : {3835384} normal block at 0x000001DC5802B130, 8 bytes long.
Data: < BXÜ > 00 00 42 58 DC 01 00 00
{3834662} normal block at 0x000001DC59CAEED0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833967} normal block at 0x000001DC5802B0E0, 8 bytes long.
Data: <ð>ÏYÜ > F0 3E CF 59 DC 01 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001DC58031F20, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001DC580269D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000001DC58035FD0, 16 bytes long.
Data: <Ho XÜ > 48 6F 03 58 DC 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001DC58036BB0, 16 bytes long.
Data: < o XÜ > 20 6F 03 58 DC 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001DC5802EC90, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000001DC58036B60, 16 bytes long.
Data: <øn XÜ > F8 6E 03 58 DC 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001DC580362A0, 16 bytes long.
Data: <Ðn XÜ > D0 6E 03 58 DC 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001DC58035DF0, 16 bytes long.
Data: <¨n XÜ > A8 6E 03 58 DC 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001DC58036660, 16 bytes long.
Data: < n XÜ > 80 6E 03 58 DC 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001DC580351A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000001DC580363E0, 16 bytes long.
Data: <è• XÜ > E8 95 02 58 DC 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001DC5802F650, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000001DC58036980, 16 bytes long.
Data: <À• XÜ > C0 95 02 58 DC 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001DC58035D00, 16 bytes long.
Data: < • XÜ > 98 95 02 58 DC 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001DC58035F30, 16 bytes long.
Data: <p• XÜ > 70 95 02 58 DC 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001DC58036750, 16 bytes long.
Data: <H• XÜ > 48 95 02 58 DC 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001DC580361B0, 16 bytes long.
Data: < • XÜ > 20 95 02 58 DC 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001DC580369D0, 16 bytes long.
Data: <ø” XÜ > F8 94 02 58 DC 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001DC5802EF90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000001DC58036250, 16 bytes long.
Data: <Д XÜ > D0 94 02 58 DC 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001DC580294D0, 320 bytes long.
Data: <Pb XÜ ï XÜ > 50 62 03 58 DC 01 00 00 90 EF 02 58 DC 01 00 00
{279} normal block at 0x000001DC58036930, 16 bytes long.
Data: <`n XÜ > 60 6E 03 58 DC 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001DC580368E0, 16 bytes long.
Data: <8n XÜ > 38 6E 03 58 DC 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001DC5802F5F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000001DC58036520, 16 bytes long.
Data: < n XÜ > 10 6E 03 58 DC 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001DC5802EDB0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000001DC58036AC0, 16 bytes long.
Data: <Xm XÜ > 58 6D 03 58 DC 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001DC58036890, 16 bytes long.
Data: <0m XÜ > 30 6D 03 58 DC 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001DC58036390, 16 bytes long.
Data: < m XÜ > 08 6D 03 58 DC 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001DC580365C0, 16 bytes long.
Data: <àl XÜ > E0 6C 03 58 DC 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001DC58036480, 16 bytes long.
Data: <¸l XÜ > B8 6C 03 58 DC 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001DC58036430, 16 bytes long.
Data: < l XÜ > 90 6C 03 58 DC 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001DC58036570, 16 bytes long.
Data: <pV XÜ > 70 56 03 58 DC 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001DC58035670, 40 bytes long.
Data: <pe XÜ 0¿ÉYÜ > 70 65 03 58 DC 01 00 00 30 BF C9 59 DC 01 00 00
{265} normal block at 0x000001DC58035CB0, 16 bytes long.
Data: <pl XÜ > 70 6C 03 58 DC 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001DC58035E90, 16 bytes long.
Data: <Hl XÜ > 48 6C 03 58 DC 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001DC5802ED50, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000001DC58035DA0, 16 bytes long.
Data: < l XÜ > 20 6C 03 58 DC 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001DC58036C20, 992 bytes long.
Data: < ] XÜ Pí XÜ > A0 5D 03 58 DC 01 00 00 50 ED 02 58 DC 01 00 00
{97} normal block at 0x000001DC5802EF30, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000001DC5802B270, 16 bytes long.
Data: < é XÜ > 00 E9 01 58 DC 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001DC5801E900, 40 bytes long.
Data: <p² XÜ 0ï XÜ > 70 B2 02 58 DC 01 00 00 30 EF 02 58 DC 01 00 00
{74} normal block at 0x000001DC5802A960, 16 bytes long.
Data: < êÆÕ÷ > 80 EA C6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001DC5802AFF0, 16 bytes long.
Data: <@éÆÕ÷ > 40 E9 C6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001DC5802B1D0, 16 bytes long.
Data: <øWÃÕ÷ > F8 57 C3 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001DC5802AFA0, 16 bytes long.
Data: <ØWÃÕ÷ > D8 57 C3 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001DC5802A9B0, 16 bytes long.
Data: <P ÃÕ÷ > 50 04 C3 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001DC5802B090, 16 bytes long.
Data: <0 ÃÕ÷ > 30 04 C3 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001DC5802B040, 16 bytes long.
Data: <à ÃÕ÷ > E0 02 C3 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001DC5802AE60, 16 bytes long.
Data: < ÃÕ÷ > 10 04 C3 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001DC5802B630, 16 bytes long.
Data: <p ÃÕ÷ > 70 04 C3 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001DC5802B3B0, 16 bytes long.
Data: < ÀÁÕ÷ > 18 C0 C1 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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