Task 38622453
| Name | JNK1_A18_A21_r0_2-QUICO_ATM_OpenFF_JNK1-3-6-RND5528_0 |
| Workunit | 31573211 |
| Created | 20 Apr 2026, 18:16:53 UTC |
| Sent | 20 Apr 2026, 18:16:59 UTC |
| Report deadline | 25 Apr 2026, 18:16:59 UTC |
| Received | 20 Apr 2026, 19:30:49 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 591854 |
| Run time | 1 hours 11 min 15 sec |
| CPU time | 1 hours 7 min 20 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 36,133.35 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 650.09 MB |
| Peak swap size | 3.88 GB |
| Peak disk usage | 3.04 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
11:19:23 (17052): wrapper (7.9.26016): starting
11:19:23 (17052): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A21_0.pdb
QB_A18_A21_0.xml
QB_A18_A21.inpcrd
QB_A18_A21_input.yaml
QB_A18_A21.pdb
QB_A18_A21.prmtop
QB_A18_A21_sys.xml
run.bat
run.sh
11:19:25 (17052): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:19:25 (17052): 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:\S0_4_Boinc-Ssd_mp_80GB\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 'D:\S0_4_Boinc-Ssd_mp_80GB\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.
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:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\S0_4_Boinc-Ssd_mp_80GB\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
12:29:08 (17052): C:/Windows/system32/cmd.exe exited; CPU time 4040.234375
12:29:08 (17052): app exit status: 0x16
12:29:08 (17052): called boinc_finish(195)
0 bytes in 0 Free Blocks.
476 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: 48209537 bytes.
Dumping objects ->
{3835273} normal block at 0x000001E5CD768280, 64 bytes long.
Data: <PATH=D:\S0_4_Boi> 50 41 54 48 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69
{3835262} normal block at 0x000001E5CD71E660, 48 bytes long.
Data: <HOME=D:\S0_4_Boi> 48 4F 4D 45 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69
{3835251} normal block at 0x000001E5CD71F1C0, 48 bytes long.
Data: <TMP=D:\S0_4_Boin> 54 4D 50 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69 6E
{3835240} normal block at 0x000001E5CD71E890, 48 bytes long.
Data: <TEMP=D:\S0_4_Boi> 54 45 4D 50 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69
{3835229} normal block at 0x000001E5CD71E970, 48 bytes long.
Data: <TMPDIR=D:\S0_4_B> 54 4D 50 44 49 52 3D 44 3A 5C 53 30 5F 34 5F 42
{3835198} normal block at 0x000001E5CD769080, 64 bytes long.
Data: <PATH=D:\S0_4_Boi> 50 41 54 48 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69
{3835187} normal block at 0x000001E5CD7C4FF0, 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) : {3835184} normal block at 0x000001E5CBB8EC10, 8 bytes long.
Data: < ìËå > 00 00 EC CB E5 01 00 00
{3834577} normal block at 0x000001E5CD7C52B0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833987} normal block at 0x000001E5CBB8F6B0, 8 bytes long.
Data: <pç·Ëå > 70 E7 B7 CB E5 01 00 00
..\zip\boinc_zip.cpp(122) : {325} normal block at 0x000001E5CBB82BD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{310} normal block at 0x000001E5CBB80080, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{309} normal block at 0x000001E5CBB972B0, 16 bytes long.
Data: < …¹Ëå > 98 85 B9 CB E5 01 00 00 00 00 00 00 00 00 00 00
{308} normal block at 0x000001E5CBB97B20, 16 bytes long.
Data: <p…¹Ëå > 70 85 B9 CB E5 01 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x000001E5CBB90930, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{306} normal block at 0x000001E5CBB97EE0, 16 bytes long.
Data: <H…¹Ëå > 48 85 B9 CB E5 01 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x000001E5CBB97C60, 16 bytes long.
Data: < …¹Ëå > 20 85 B9 CB E5 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001E5CBB97760, 16 bytes long.
Data: <ø„¹Ëå > F8 84 B9 CB E5 01 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001E5CBB98200, 16 bytes long.
Data: <Є¹Ëå > D0 84 B9 CB E5 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001E5CBB95430, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{301} normal block at 0x000001E5CBB97AD0, 16 bytes long.
Data: <( ¸Ëå > 28 11 B8 CB E5 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001E5CBB914D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{299} normal block at 0x000001E5CBB977B0, 16 bytes long.
Data: < ¸Ëå > 00 11 B8 CB E5 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001E5CBB97B70, 16 bytes long.
Data: <Ø ¸Ëå > D8 10 B8 CB E5 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001E5CBB976C0, 16 bytes long.
Data: <° ¸Ëå > B0 10 B8 CB E5 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001E5CBB981B0, 16 bytes long.
Data: < ¸Ëå > 88 10 B8 CB E5 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E5CBB98160, 16 bytes long.
Data: <` ¸Ëå > 60 10 B8 CB E5 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E5CBB97BC0, 16 bytes long.
Data: <8 ¸Ëå > 38 10 B8 CB E5 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E5CBB913B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{291} normal block at 0x000001E5CBB973F0, 16 bytes long.
Data: < ¸Ëå > 10 10 B8 CB E5 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E5CBB81010, 320 bytes long.
Data: <ðs¹Ëå ° ¹Ëå > F0 73 B9 CB E5 01 00 00 B0 13 B9 CB E5 01 00 00
{289} normal block at 0x000001E5CBB980C0, 16 bytes long.
Data: <°„¹Ëå > B0 84 B9 CB E5 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E5CBB97DF0, 16 bytes long.
Data: < „¹Ëå > 88 84 B9 CB E5 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E5CBB90E10, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{286} normal block at 0x000001E5CBB97940, 16 bytes long.
Data: <`„¹Ëå > 60 84 B9 CB E5 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E5CBB912F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{284} normal block at 0x000001E5CBB97620, 16 bytes long.
Data: <¨ƒ¹Ëå > A8 83 B9 CB E5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E5CBB98110, 16 bytes long.
Data: < ƒ¹Ëå > 80 83 B9 CB E5 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E5CBB978F0, 16 bytes long.
Data: <Xƒ¹Ëå > 58 83 B9 CB E5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E5CBB97710, 16 bytes long.
Data: <0ƒ¹Ëå > 30 83 B9 CB E5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E5CBB97E40, 16 bytes long.
Data: < ƒ¹Ëå > 08 83 B9 CB E5 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E5CBB979E0, 16 bytes long.
Data: <à‚¹Ëå > E0 82 B9 CB E5 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E5CBB97580, 16 bytes long.
Data: <PZ¹Ëå > 50 5A B9 CB E5 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E5CBB95A50, 40 bytes long.
Data: < u¹Ëå vÍå > 80 75 B9 CB E5 01 00 00 80 90 76 CD E5 01 00 00
{275} normal block at 0x000001E5CBB98070, 16 bytes long.
Data: <À‚¹Ëå > C0 82 B9 CB E5 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E5CBB97FD0, 16 bytes long.
Data: < ‚¹Ëå > 98 82 B9 CB E5 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E5CBB91230, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{272} normal block at 0x000001E5CBB97530, 16 bytes long.
Data: <p‚¹Ëå > 70 82 B9 CB E5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E5CBB98270, 992 bytes long.
Data: <0u¹Ëå 0 ¹Ëå > 30 75 B9 CB E5 01 00 00 30 12 B9 CB E5 01 00 00
{107} normal block at 0x000001E5CBB90870, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{106} normal block at 0x000001E5CBB8EDA0, 16 bytes long.
Data: < Y¹Ëå > 00 59 B9 CB E5 01 00 00 00 00 00 00 00 00 00 00
{105} normal block at 0x000001E5CBB95900, 40 bytes long.
Data: < í¸Ëå p ¹Ëå > A0 ED B8 CB E5 01 00 00 70 08 B9 CB E5 01 00 00
{84} normal block at 0x000001E5CBB8EB20, 16 bytes long.
Data: < ê”:ö > 80 EA 94 3A F6 7F 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x000001E5CBB8F5C0, 16 bytes long.
Data: <@é”:ö > 40 E9 94 3A F6 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000001E5CBB8F3E0, 16 bytes long.
Data: <øW‘:ö > F8 57 91 3A F6 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x000001E5CBB8ED00, 16 bytes long.
Data: <ØW‘:ö > D8 57 91 3A F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x000001E5CBB8F750, 16 bytes long.
Data: <P ‘:ö > 50 04 91 3A F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x000001E5CBB8F0C0, 16 bytes long.
Data: <0 ‘:ö > 30 04 91 3A F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x000001E5CBB8EAD0, 16 bytes long.
Data: <à ‘:ö > E0 02 91 3A F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000001E5CBB8F610, 16 bytes long.
Data: < ‘:ö > 10 04 91 3A F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001E5CBB8F250, 16 bytes long.
Data: <p ‘:ö > 70 04 91 3A F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001E5CBB8E940, 16 bytes long.
Data: < À :ö > 18 C0 8F 3A F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra