Task 38613200
| Name | JNK1_A02_A11_r0_2-QUICO_ATM_OpenFF_JNK1-2-6-RND9326_0 |
| Workunit | 31565720 |
| Created | 16 Apr 2026, 16:59:03 UTC |
| Sent | 16 Apr 2026, 16:59:09 UTC |
| Report deadline | 21 Apr 2026, 16:59:09 UTC |
| Received | 17 Apr 2026, 14:32:08 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 621293 |
| Run time | 8 hours 8 min 35 sec |
| CPU time | 7 hours 43 min 56 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,333.94 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 628.31 MB |
| Peak swap size | 3.80 GB |
| Peak disk usage | 3.11 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>
03:16:40 (12760): wrapper (7.9.26016): starting
03:16:40 (12760): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A11_0.pdb
QB_A02_A11_0.xml
QB_A02_A11.inpcrd
QB_A02_A11_input.yaml
QB_A02_A11.pdb
QB_A02_A11.prmtop
QB_A02_A11_sys.xml
run.bat
run.sh
03:16:44 (12760): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:16:44 (12760): 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\0\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\0\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835407} normal block at 0x000001D523D16960, 8 bytes long.
Data: < # > 00 00 CF 23 D5 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833948} normal block at 0x000001D5257B0D20, 1080 bytes long.
Data: <8. > 38 2E 00 00 CD CD CD CD C4 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001D523D214B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:24:51 (1160): wrapper (7.9.26016): starting
08:24:51 (1160): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo C:\ProgramData\BOINC\slots\0\tmp.
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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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
16:30:23 (1160): C:/Windows/system32/cmd.exe exited; CPU time 27831.234375
16:30:23 (1160): app exit status: 0x16
16:30:23 (1160): 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: 434929970 bytes.
Dumping objects ->
{1847} normal block at 0x0000018ADAB9D8F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1836} normal block at 0x0000018ADAB9DCE0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1825} normal block at 0x0000018ADAB9DC00, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1814} normal block at 0x0000018ADAB9D880, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1803} normal block at 0x0000018ADAB9D7A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1772} normal block at 0x0000018ADAB8C110, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1761} normal block at 0x0000018ADAB8C060, 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) : {1758} normal block at 0x0000018ADABA2C40, 8 bytes long.
Data: < N > 00 00 4E DC 8A 01 00 00
{1010} normal block at 0x0000018ADAB9D590, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{300} normal block at 0x0000018ADABA23D0, 8 bytes long.
Data: < 5 > D0 35 BA DA 8A 01 00 00
{291} normal block at 0x0000018ADAB8B100, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x0000018ADABA2650, 16 bytes long.
Data: < 4 > D8 34 BA DA 8A 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000018ADABA2600, 16 bytes long.
Data: < 4 > B0 34 BA DA 8A 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000018ADAB97790, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x0000018ADABA2BF0, 16 bytes long.
Data: < 4 > 88 34 BA DA 8A 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000018ADABA2330, 16 bytes long.
Data: <`4 > 60 34 BA DA 8A 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000018ADABA2970, 16 bytes long.
Data: <84 > 38 34 BA DA 8A 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000018ADABA2FB0, 16 bytes long.
Data: < 4 > 10 34 BA DA 8A 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000018ADAB9DB90, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x0000018ADABA2F60, 16 bytes long.
Data: <( > 28 D5 B9 DA 8A 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000018ADAB97610, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x0000018ADABA21F0, 16 bytes long.
Data: < > 00 D5 B9 DA 8A 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000018ADABA27E0, 16 bytes long.
Data: < > D8 D4 B9 DA 8A 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000018ADABA30A0, 16 bytes long.
Data: < > B0 D4 B9 DA 8A 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000018ADABA2240, 16 bytes long.
Data: < > 88 D4 B9 DA 8A 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000018ADABA2880, 16 bytes long.
Data: <` > 60 D4 B9 DA 8A 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000018ADABA3140, 16 bytes long.
Data: <8 > 38 D4 B9 DA 8A 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000018ADAB97CD0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x0000018ADABA25B0, 16 bytes long.
Data: < > 10 D4 B9 DA 8A 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000018ADAB9D410, 320 bytes long.
Data: < % | > B0 25 BA DA 8A 01 00 00 D0 7C B9 DA 8A 01 00 00
{270} normal block at 0x0000018ADABA2E70, 16 bytes long.
Data: < 3 > F0 33 BA DA 8A 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000018ADABA2BA0, 16 bytes long.
Data: < 3 > C8 33 BA DA 8A 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000018ADAB97B50, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x0000018ADABA2AB0, 16 bytes long.
Data: < 3 > A0 33 BA DA 8A 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000018ADAB980F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x0000018ADABA2A60, 16 bytes long.
Data: < 2 > E8 32 BA DA 8A 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000018ADABA2790, 16 bytes long.
Data: < 2 > C0 32 BA DA 8A 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000018ADABA30F0, 16 bytes long.
Data: < 2 > 98 32 BA DA 8A 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000018ADABA2B50, 16 bytes long.
Data: <p2 > 70 32 BA DA 8A 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000018ADABA2F10, 16 bytes long.
Data: <H2 > 48 32 BA DA 8A 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000018ADABA2830, 16 bytes long.
Data: < 2 > 20 32 BA DA 8A 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000018ADABA2EC0, 16 bytes long.
Data: < > B0 DA B9 DA 8A 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000018ADAB9DAB0, 40 bytes long.
Data: < . > C0 2E BA DA 8A 01 00 00 10 C1 B8 DA 8A 01 00 00
{256} normal block at 0x0000018ADABA2D30, 16 bytes long.
Data: < 2 > 00 32 BA DA 8A 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000018ADABA29C0, 16 bytes long.
Data: < 1 > D8 31 BA DA 8A 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000018ADAB97F70, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x0000018ADABA2E20, 16 bytes long.
Data: < 1 > B0 31 BA DA 8A 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000018ADABA31B0, 992 bytes long.
Data: < . p > 20 2E BA DA 8A 01 00 00 70 7F B9 DA 8A 01 00 00
{88} normal block at 0x0000018ADAB97BB0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x0000018ADAB96C00, 16 bytes long.
Data: < > 10 D8 B9 DA 8A 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x0000018ADAB9D810, 40 bytes long.
Data: < l { > 00 6C B9 DA 8A 01 00 00 B0 7B B9 DA 8A 01 00 00
{65} normal block at 0x0000018ADAB965C0, 16 bytes long.
Data: < > 80 EA F2 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000018ADAB96AC0, 16 bytes long.
Data: <@ > 40 E9 F2 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000018ADAB96D40, 16 bytes long.
Data: < W > F8 57 EF 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000018ADAB96250, 16 bytes long.
Data: < W > D8 57 EF 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000018ADAB96A20, 16 bytes long.
Data: <P > 50 04 EF 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000018ADAB96CF0, 16 bytes long.
Data: <0 > 30 04 EF 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000018ADAB96F20, 16 bytes long.
Data: < > E0 02 EF 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000018ADAB96CA0, 16 bytes long.
Data: < > 10 04 EF 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000018ADAB96E80, 16 bytes long.
Data: <p > 70 04 EF 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000018ADAB96ED0, 16 bytes long.
Data: < > 18 C0 ED 1F F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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