Task 38614937
| Name | JNK1_A18_A12_r0_2-QUICO_ATM_OpenFF_JNK1-5-6-RND7733_0 |
| Workunit | 31567263 |
| Created | 17 Apr 2026, 14:16:28 UTC |
| Sent | 17 Apr 2026, 14:16:34 UTC |
| Report deadline | 22 Apr 2026, 14:16:34 UTC |
| Received | 17 Apr 2026, 18:01:37 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 613873 |
| Run time | 1 hours 22 min 37 sec |
| CPU time | 1 hours 22 min 37 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,776.39 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 658.13 MB |
| Peak swap size | 6.98 GB |
| Peak disk usage | 3.05 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
18:40:50 (22576): wrapper (7.9.26016): starting
18:40:50 (22576): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A12_0.pdb
QB_A18_A12_0.xml
QB_A18_A12.inpcrd
QB_A18_A12_input.yaml
QB_A18_A12.pdb
QB_A18_A12.prmtop
QB_A18_A12_sys.xml
run.bat
run.sh
18:40:51 (22576): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:40:51 (22576): 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.
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
20:00:10 (22576): C:/Windows/system32/cmd.exe exited; CPU time 4957.062500
20:00:10 (22576): app exit status: 0x16
20:00:10 (22576): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 61966197 bytes.
Dumping objects ->
{3835214} normal block at 0x000001C54BEC13A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835203} normal block at 0x000001C54BEC0920, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835192} normal block at 0x000001C54BEC1100, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835181} normal block at 0x000001C54BEC0AE0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835170} normal block at 0x000001C54BEC0840, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835139} normal block at 0x000001C54BF6B280, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835128} normal block at 0x000001C54A4AFEC0, 140 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) : {3835125} normal block at 0x000001C54A437E80, 8 bytes long.
Data: < AJÅ > 00 00 41 4A C5 01 00 00
{3834527} normal block at 0x000001C54A4AFDF0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833945} normal block at 0x000001C54A437610, 8 bytes long.
Data: < ÃIJÅ > 00 C3 49 4A C5 01 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001C54A440CC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C54A42A990, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x000001C54A4424D0, 16 bytes long.
Data: <¨4DJÅ > A8 34 44 4A C5 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C54A442340, 16 bytes long.
Data: < 4DJÅ > 80 34 44 4A C5 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C54A43D250, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x000001C54A442480, 16 bytes long.
Data: <X4DJÅ > 58 34 44 4A C5 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C54A4423E0, 16 bytes long.
Data: <04DJÅ > 30 34 44 4A C5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C54A4420C0, 16 bytes long.
Data: < 4DJÅ > 08 34 44 4A C5 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C54A442700, 16 bytes long.
Data: <à3DJÅ > E0 33 44 4A C5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C54A43BF60, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x000001C54A441C60, 16 bytes long.
Data: <¸ÐCJÅ > B8 D0 43 4A C5 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C54A43D850, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x000001C54A442070, 16 bytes long.
Data: < ÐCJÅ > 90 D0 43 4A C5 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C54A4422A0, 16 bytes long.
Data: <hÐCJÅ > 68 D0 43 4A C5 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C54A442B60, 16 bytes long.
Data: <@ÐCJÅ > 40 D0 43 4A C5 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C54A442430, 16 bytes long.
Data: < ÐCJÅ > 18 D0 43 4A C5 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C54A442B10, 16 bytes long.
Data: <ðÏCJÅ > F0 CF 43 4A C5 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C54A441E90, 16 bytes long.
Data: <ÈÏCJÅ > C8 CF 43 4A C5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C54A43D490, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x000001C54A442200, 16 bytes long.
Data: < ÏCJÅ > A0 CF 43 4A C5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C54A43CFA0, 320 bytes long.
Data: < "DJÅ ÔCJÅ > 00 22 44 4A C5 01 00 00 90 D4 43 4A C5 01 00 00
{268} normal block at 0x000001C54A441DF0, 16 bytes long.
Data: <À3DJÅ > C0 33 44 4A C5 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C54A442520, 16 bytes long.
Data: < 3DJÅ > 98 33 44 4A C5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C54A43D790, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x000001C54A4426B0, 16 bytes long.
Data: <p3DJÅ > 70 33 44 4A C5 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C54A43D730, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x000001C54A442A70, 16 bytes long.
Data: <¸2DJÅ > B8 32 44 4A C5 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C54A442250, 16 bytes long.
Data: < 2DJÅ > 90 32 44 4A C5 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C54A441D50, 16 bytes long.
Data: <h2DJÅ > 68 32 44 4A C5 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C54A441C10, 16 bytes long.
Data: <@2DJÅ > 40 32 44 4A C5 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C54A441E40, 16 bytes long.
Data: < 2DJÅ > 18 32 44 4A C5 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C54A442390, 16 bytes long.
Data: <ð1DJÅ > F0 31 44 4A C5 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001C54A442AC0, 16 bytes long.
Data: < ÂCJÅ > 00 C2 43 4A C5 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001C54A43C200, 40 bytes long.
Data: <À*DJÅ ²öKÅ > C0 2A 44 4A C5 01 00 00 80 B2 F6 4B C5 01 00 00
{254} normal block at 0x000001C54A4428E0, 16 bytes long.
Data: <Ð1DJÅ > D0 31 44 4A C5 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001C54A441FD0, 16 bytes long.
Data: <¨1DJÅ > A8 31 44 4A C5 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001C54A43D6D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x000001C54A441F80, 16 bytes long.
Data: < 1DJÅ > 80 31 44 4A C5 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000001C54A443180, 992 bytes long.
Data: < DJÅ ÐÖCJÅ > 80 1F 44 4A C5 01 00 00 D0 D6 43 4A C5 01 00 00
{86} normal block at 0x000001C54A43DA30, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x000001C54A437750, 16 bytes long.
Data: < ÅCJÅ > 10 C5 43 4A C5 01 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001C54A43C510, 40 bytes long.
Data: <PwCJÅ 0ÚCJÅ > 50 77 43 4A C5 01 00 00 30 DA 43 4A C5 01 00 00
{63} normal block at 0x000001C54A437C50, 16 bytes long.
Data: < ê ³ö > 80 EA 80 B3 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C54A437F70, 16 bytes long.
Data: <@é ³ö > 40 E9 80 B3 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C54A4375C0, 16 bytes long.
Data: <øW}³ö > F8 57 7D B3 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C54A437DE0, 16 bytes long.
Data: <ØW}³ö > D8 57 7D B3 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001C54A4371B0, 16 bytes long.
Data: <P }³ö > 50 04 7D B3 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001C54A437570, 16 bytes long.
Data: <0 }³ö > 30 04 7D B3 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001C54A4377A0, 16 bytes long.
Data: <à }³ö > E0 02 7D B3 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001C54A437D40, 16 bytes long.
Data: < }³ö > 10 04 7D B3 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001C54A437B60, 16 bytes long.
Data: <p }³ö > 70 04 7D B3 F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001C54A437A20, 16 bytes long.
Data: < À{³ö > 18 C0 7B B3 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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