Task 38623984
| Name | JNK1_A03_A07_r0_4-QUICO_ATM_OpenFF_JNK1-3-6-RND8159_0 |
| Workunit | 31574510 |
| Created | 22 Apr 2026, 6:55:51 UTC |
| Sent | 22 Apr 2026, 6:55:57 UTC |
| Report deadline | 27 Apr 2026, 6:55:57 UTC |
| Received | 22 Apr 2026, 9:24:49 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 643393 |
| Run time | 20 min 5 sec |
| CPU time | 18 min 57 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 10,605.01 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 616.33 MB |
| Peak swap size | 3.65 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
11:04:38 (13568): wrapper (7.9.26016): starting
11:04:38 (13568): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A07_0.pdb
QB_A03_A07_0.xml
QB_A03_A07.inpcrd
QB_A03_A07_input.yaml
QB_A03_A07.pdb
QB_A03_A07.prmtop
QB_A03_A07_sys.xml
run.bat
run.sh
11:04:39 (13568): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:04:39 (13568): 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\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 'C:\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 "C:\ProgramData\BOINC\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\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 "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\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
11:23:35 (13568): C:/Windows/system32/cmd.exe exited; CPU time 1137.484375
11:23:35 (13568): app exit status: 0x16
11:23:35 (13568): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 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: 15450521 bytes.
Dumping objects ->
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835205} normal block at 0x0000019C310EE750, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835194} normal block at 0x0000019C310EDF70, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835183} normal block at 0x0000019C310EE9F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835172} normal block at 0x0000019C310EE6E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835141} normal block at 0x0000019C31049D10, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835130} normal block at 0x0000019C310ED970, 141 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) : {3835127} normal block at 0x0000019C2F5F6660, 8 bytes long.
Data: < [/œ > 00 00 5B 2F 9C 01 00 00
{3834529} normal block at 0x0000019C310ECE10, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833947} normal block at 0x0000019C2F5F7380, 8 bytes long.
Data: <àb 1œ > E0 62 0E 31 9C 01 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000019C2F5FF530, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000019C2F5E7330, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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{288} normal block at 0x0000019C2F600520, 16 bytes long.
Data: < `/œ > 00 16 60 2F 9C 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000019C2F5FB610, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x0000019C2F600F20, 16 bytes long.
Data: <Ø `/œ > D8 15 60 2F 9C 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000019C2F600D40, 16 bytes long.
Data: <° `/œ > B0 15 60 2F 9C 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000019C2F600430, 16 bytes long.
Data: < `/œ > 88 15 60 2F 9C 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000019C2F600390, 16 bytes long.
Data: <` `/œ > 60 15 60 2F 9C 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000019C2F5F9530, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x0000019C2F601240, 16 bytes long.
Data: <XO^/œ > 58 4F 5E 2F 9C 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000019C2F5FB2B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x0000019C2F600980, 16 bytes long.
Data: <0O^/œ > 30 4F 5E 2F 9C 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000019C2F600480, 16 bytes long.
Data: < O^/œ > 08 4F 5E 2F 9C 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000019C2F600340, 16 bytes long.
Data: <àN^/œ > E0 4E 5E 2F 9C 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000019C2F6008E0, 16 bytes long.
Data: <¸N^/œ > B8 4E 5E 2F 9C 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000019C2F600BB0, 16 bytes long.
Data: < N^/œ > 90 4E 5E 2F 9C 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000019C2F601060, 16 bytes long.
Data: <hN^/œ > 68 4E 5E 2F 9C 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000019C2F5FB010, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x0000019C2F600890, 16 bytes long.
Data: <@N^/œ > 40 4E 5E 2F 9C 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000019C2F5E4E40, 320 bytes long.
Data: < `/œ °_/œ > 90 08 60 2F 9C 01 00 00 10 B0 5F 2F 9C 01 00 00
{269} normal block at 0x0000019C2F600750, 16 bytes long.
Data: <@ `/œ > 40 15 60 2F 9C 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000019C2F601010, 16 bytes long.
Data: < `/œ > 18 15 60 2F 9C 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000019C2F5FB430, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x0000019C2F600840, 16 bytes long.
Data: <ð `/œ > F0 14 60 2F 9C 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000019C2F5FB3D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x0000019C2F600B60, 16 bytes long.
Data: <8 `/œ > 38 14 60 2F 9C 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000019C2F600930, 16 bytes long.
Data: < `/œ > 10 14 60 2F 9C 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000019C2F600B10, 16 bytes long.
Data: <è `/œ > E8 13 60 2F 9C 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000019C2F6006B0, 16 bytes long.
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{260} normal block at 0x0000019C2F600FC0, 16 bytes long.
Data: < `/œ > 98 13 60 2F 9C 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000019C2F600ED0, 16 bytes long.
Data: <p `/œ > 70 13 60 2F 9C 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000019C2F600A20, 16 bytes long.
Data: < _/œ > 20 99 5F 2F 9C 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000019C2F5F9920, 40 bytes long.
Data: < `/œ 1œ > 20 0A 60 2F 9C 01 00 00 10 9D 04 31 9C 01 00 00
{255} normal block at 0x0000019C2F600E80, 16 bytes long.
Data: <P `/œ > 50 13 60 2F 9C 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000019C2F600C00, 16 bytes long.
Data: <( `/œ > 28 13 60 2F 9C 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000019C2F5FB550, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x0000019C2F6003E0, 16 bytes long.
Data: < `/œ > 00 13 60 2F 9C 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x0000019C2F601300, 992 bytes long.
Data: <à `/œ Pµ_/œ > E0 03 60 2F 9C 01 00 00 50 B5 5F 2F 9C 01 00 00
{87} normal block at 0x0000019C2F5FBB50, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x0000019C2F5F6E30, 16 bytes long.
Data: <àš_/œ > E0 9A 5F 2F 9C 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x0000019C2F5F9AE0, 40 bytes long.
Data: <0n_/œ P»_/œ > 30 6E 5F 2F 9C 01 00 00 50 BB 5F 2F 9C 01 00 00
{64} normal block at 0x0000019C2F5F6E80, 16 bytes long.
Data: < êà(ö > 80 EA E0 28 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000019C2F5F6C00, 16 bytes long.
Data: <@éà(ö > 40 E9 E0 28 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000019C2F5F65C0, 16 bytes long.
Data: <øWÝ(ö > F8 57 DD 28 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000019C2F5F6BB0, 16 bytes long.
Data: <ØWÝ(ö > D8 57 DD 28 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000019C2F5F64D0, 16 bytes long.
Data: <P Ý(ö > 50 04 DD 28 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000019C2F5F6980, 16 bytes long.
Data: <0 Ý(ö > 30 04 DD 28 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000019C2F5F6CF0, 16 bytes long.
Data: <à Ý(ö > E0 02 DD 28 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000019C2F5F6700, 16 bytes long.
Data: < Ý(ö > 10 04 DD 28 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000019C2F5F6D40, 16 bytes long.
Data: <p Ý(ö > 70 04 DD 28 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000019C2F5F6B60, 16 bytes long.
Data: < ÀÛ(ö > 18 C0 DB 28 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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